Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 2\28.10.2016\EXO\TS AT THE B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity gfpri nt integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------- TS at the B3LYP/6-31G --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.19646 -1.45974 -0.24931 C 2.19136 -0.67196 0.53322 C 2.19137 0.67193 0.53322 C 1.19649 1.45973 -0.24931 C 0.11036 0.70567 -0.91947 C 0.11035 -0.70566 -0.91947 H 2.93073 -1.25609 1.07554 H 2.93075 1.25605 1.07553 H -0.35266 1.2491 -1.73496 H -0.35269 -1.24908 -1.73496 O 1.30461 2.67984 -0.33485 O 1.30456 -2.67986 -0.33485 C -1.15448 0.00001 1.38385 H -0.1293 0.00001 1.753 H -1.82329 0.00001 2.26041 C -1.54764 1.15533 0.49635 H -1.36635 2.1949 0.74683 C -2.61166 0.69964 -0.30173 H -3.24201 1.32884 -0.92126 C -1.54764 -1.15531 0.49635 H -1.36635 -2.19488 0.74683 C -2.61166 -0.69962 -0.30173 H -3.24201 -1.32882 -0.92126 Add virtual bond connecting atoms C16 and C5 Dist= 4.21D+00. Add virtual bond connecting atoms C20 and C6 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4824 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3439 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4909 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4824 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4113 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.2261 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.2261 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.509 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.509 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.406 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3993 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0846 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.406 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2211 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1903 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 122.5813 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8975 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 115.5781 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 122.4986 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8975 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 122.4987 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 115.5781 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2213 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.1902 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 122.5813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5768 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 113.4601 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 98.9418 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 120.0916 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 101.6534 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 93.387 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.5772 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.4602 calculate D2E/DX2 analytically ! ! A21 A(1,6,20) 98.9411 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 120.0917 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 101.6534 calculate D2E/DX2 analytically ! ! A24 A(10,6,20) 93.3866 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.5403 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 116.3848 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 116.3848 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.0316 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 108.0316 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.9269 calculate D2E/DX2 analytically ! ! A31 A(5,16,13) 91.453 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 102.4743 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 97.8837 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.6748 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.4321 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.6289 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1607 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.9121 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4473 calculate D2E/DX2 analytically ! ! A40 A(6,20,13) 91.4533 calculate D2E/DX2 analytically ! ! A41 A(6,20,21) 102.4737 calculate D2E/DX2 analytically ! ! A42 A(6,20,22) 97.8836 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.6749 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4323 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.629 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.9121 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4473 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.1607 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.3039 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 175.4991 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 172.743 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -5.4541 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 6.2157 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 159.2489 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -103.0811 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) -172.8065 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,10) -19.7733 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,20) 77.8967 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -178.0717 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 178.0719 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 6.3038 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -172.743 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -175.499 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) 5.4542 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -6.2163 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) -159.2484 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,16) 103.0808 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,6) 172.806 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,9) 19.7738 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,16) -77.8969 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) -151.2628 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,20) 107.8297 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,1) 151.2625 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,10) -0.0008 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,20) -100.9083 calculate D2E/DX2 analytically ! ! D31 D(16,5,6,1) -107.8295 calculate D2E/DX2 analytically ! ! D32 D(16,5,6,10) 100.9073 calculate D2E/DX2 analytically ! ! D33 D(16,5,6,20) -0.0003 calculate D2E/DX2 analytically ! ! D34 D(4,5,16,13) -85.8614 calculate D2E/DX2 analytically ! ! D35 D(4,5,16,17) 39.1458 calculate D2E/DX2 analytically ! ! D36 D(4,5,16,18) 167.3295 calculate D2E/DX2 analytically ! ! D37 D(6,5,16,13) 38.0727 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) 163.0799 calculate D2E/DX2 analytically ! ! D39 D(6,5,16,18) -68.7363 calculate D2E/DX2 analytically ! ! D40 D(9,5,16,13) 159.7436 calculate D2E/DX2 analytically ! ! D41 D(9,5,16,17) -75.2492 calculate D2E/DX2 analytically ! ! D42 D(9,5,16,18) 52.9345 calculate D2E/DX2 analytically ! ! D43 D(1,6,20,13) 85.8621 calculate D2E/DX2 analytically ! ! D44 D(1,6,20,21) -39.1451 calculate D2E/DX2 analytically ! ! D45 D(1,6,20,22) -167.3287 calculate D2E/DX2 analytically ! ! D46 D(5,6,20,13) -38.0722 calculate D2E/DX2 analytically ! ! D47 D(5,6,20,21) -163.0794 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,22) 68.737 calculate D2E/DX2 analytically ! ! D49 D(10,6,20,13) -159.743 calculate D2E/DX2 analytically ! ! D50 D(10,6,20,21) 75.2498 calculate D2E/DX2 analytically ! ! D51 D(10,6,20,22) -52.9337 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,5) 56.3265 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -49.7273 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 154.9842 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,5) 177.343 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.2892 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -83.9993 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,5) -69.8611 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -175.915 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.7966 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,6) -56.3265 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 49.7267 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -154.9842 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,6) -177.343 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.2898 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 83.9993 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,6) 69.8611 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 175.9144 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.7965 calculate D2E/DX2 analytically ! ! D70 D(5,16,18,19) -97.6432 calculate D2E/DX2 analytically ! ! D71 D(5,16,18,22) 74.7519 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 168.4848 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -19.1202 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 13.4963 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -174.1087 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0002 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -172.3679 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 172.368 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,18) -74.7524 calculate D2E/DX2 analytically ! ! D81 D(6,20,22,23) 97.6428 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 19.1199 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -168.4849 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 174.1092 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -13.4956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196463 -1.459742 -0.249314 2 6 0 2.191355 -0.671957 0.533224 3 6 0 2.191367 0.671929 0.533223 4 6 0 1.196487 1.459730 -0.249313 5 6 0 0.110356 0.705670 -0.919466 6 6 0 0.110349 -0.705661 -0.919469 7 1 0 2.930725 -1.256087 1.075535 8 1 0 2.930747 1.256047 1.075533 9 1 0 -0.352663 1.249100 -1.734960 10 1 0 -0.352686 -1.249084 -1.734959 11 8 0 1.304605 2.679842 -0.334851 12 8 0 1.304559 -2.679856 -0.334851 13 6 0 -1.154478 0.000008 1.383852 14 1 0 -0.129300 0.000007 1.753001 15 1 0 -1.823285 0.000008 2.260409 16 6 0 -1.547637 1.155332 0.496350 17 1 0 -1.366351 2.194898 0.746831 18 6 0 -2.611657 0.699636 -0.301725 19 1 0 -3.242008 1.328843 -0.921256 20 6 0 -1.547638 -1.155313 0.496350 21 1 0 -1.366345 -2.194880 0.746825 22 6 0 -2.611656 -0.699618 -0.301727 23 1 0 -3.242006 -1.328824 -0.921259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490899 0.000000 3 C 2.479157 1.343886 0.000000 4 C 2.919472 2.479156 1.490899 0.000000 5 C 2.513512 2.887684 2.538119 1.482360 0.000000 6 C 1.482359 2.538117 2.887681 2.513508 1.411331 7 H 2.191886 1.087188 2.134947 3.484030 3.972783 8 H 3.484031 2.134947 1.087188 2.191885 3.498220 9 H 3.456119 3.912435 3.456858 2.156705 1.083851 10 H 2.156706 3.456859 3.912435 3.456118 2.168064 11 O 4.141880 3.574134 2.360427 1.227876 2.380202 12 O 1.227876 2.360428 3.574135 4.141880 3.637263 13 C 3.213258 3.517059 3.517062 3.213262 2.720852 14 H 2.810299 2.706443 2.706443 2.810296 2.774432 15 H 4.189088 4.421769 4.421773 4.189095 3.787946 16 C 3.863251 4.161779 3.770304 2.859876 2.226134 17 H 4.573479 4.574031 3.875877 2.846210 2.678621 18 C 4.378063 5.064319 4.875135 3.883613 2.791235 19 H 5.284670 5.969937 5.662915 4.490977 3.409794 20 C 2.859857 3.770287 4.161770 3.863248 2.866485 21 H 2.846174 3.875842 4.574006 4.573464 3.656551 22 C 3.883594 4.875123 5.064318 4.378069 3.125026 23 H 4.490953 5.662897 5.969931 5.284673 3.921416 6 7 8 9 10 6 C 0.000000 7 H 3.498218 0.000000 8 H 3.972779 2.512134 0.000000 9 H 2.168063 4.995546 4.322002 0.000000 10 H 1.083851 4.322003 4.995546 2.498184 0.000000 11 O 3.637259 4.486089 2.580836 2.598820 4.488137 12 O 2.380202 2.580838 4.486090 4.488138 2.598821 13 C 2.720853 4.285057 4.285062 3.454002 3.453995 14 H 2.774436 3.376460 3.376461 3.711603 3.711603 15 H 3.787946 5.057896 5.057903 4.436883 4.436875 16 C 2.866488 5.119192 4.516804 2.532884 3.491112 17 H 3.656561 5.521069 4.410730 2.842777 4.364380 18 C 3.125025 6.036530 5.738003 2.731140 3.309776 19 H 3.921416 6.983672 6.488094 3.002797 3.956767 20 C 2.226129 4.516785 5.119184 3.491119 2.532873 21 H 2.678607 4.410691 5.521046 4.364379 2.842760 22 C 2.791228 5.737987 6.036531 3.309790 2.731119 23 H 3.409783 6.488073 6.983668 3.956780 3.002771 11 12 13 14 15 11 O 0.000000 12 O 5.359698 0.000000 13 C 4.022753 4.022745 0.000000 14 H 3.687374 3.687376 1.089615 0.000000 15 H 4.868324 4.868311 1.102567 1.768346 0.000000 16 C 3.339208 4.851246 1.508976 2.219375 2.126655 17 H 2.922193 5.662775 2.295262 2.712972 2.705041 18 C 4.388556 5.172892 2.335384 3.297495 2.770477 19 H 4.779201 6.089730 3.381879 4.313514 3.728481 20 C 4.851247 3.339185 1.508974 2.219373 2.126653 21 H 5.662765 2.922149 2.295261 2.712969 2.705044 22 C 5.172905 4.388528 2.335385 3.297495 2.770478 23 H 6.089741 4.779165 3.381879 4.313513 3.728482 16 17 18 19 20 16 C 0.000000 17 H 1.084575 0.000000 18 C 1.405959 2.210445 0.000000 19 H 2.215989 2.655307 1.084925 0.000000 20 C 2.310645 3.364449 2.282520 3.324384 0.000000 21 H 3.364450 4.389778 3.320916 4.326341 1.084576 22 C 2.282521 3.320916 1.399254 2.212649 1.405958 23 H 3.324385 4.326341 2.212648 2.657667 2.215988 21 22 23 21 H 0.000000 22 C 2.210445 0.000000 23 H 2.655308 1.084925 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196463 1.459742 -0.249314 2 6 0 -2.191355 0.671957 0.533224 3 6 0 -2.191367 -0.671929 0.533223 4 6 0 -1.196487 -1.459730 -0.249313 5 6 0 -0.110356 -0.705670 -0.919466 6 6 0 -0.110349 0.705661 -0.919469 7 1 0 -2.930725 1.256086 1.075535 8 1 0 -2.930747 -1.256048 1.075533 9 1 0 0.352663 -1.249100 -1.734960 10 1 0 0.352686 1.249084 -1.734959 11 8 0 -1.304604 -2.679842 -0.334851 12 8 0 -1.304559 2.679856 -0.334851 13 6 0 1.154478 -0.000008 1.383852 14 1 0 0.129300 -0.000007 1.753001 15 1 0 1.823285 -0.000008 2.260409 16 6 0 1.547637 -1.155332 0.496350 17 1 0 1.366352 -2.194898 0.746831 18 6 0 2.611657 -0.699635 -0.301725 19 1 0 3.242008 -1.328842 -0.921256 20 6 0 1.547638 1.155313 0.496350 21 1 0 1.366345 2.194880 0.746825 22 6 0 2.611656 0.699619 -0.301727 23 1 0 3.242006 1.328825 -0.921259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239595 0.8867607 0.5915310 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.260987849901 2.758512133367 -0.471135057851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.260987849901 2.758512133367 -0.471135057851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.260987849901 2.758512133367 -0.471135057851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.260987849901 2.758512133367 -0.471135057851 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.141060951380 1.269813839869 1.007647450725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.141060951380 1.269813839869 1.007647450725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.141060951380 1.269813839869 1.007647450725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.141060951380 1.269813839869 1.007647450725 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.141083098718 -1.269762653955 1.007645560999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.141083098718 -1.269762653955 1.007645560999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.141083098718 -1.269762653955 1.007645560999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.141083098718 -1.269762653955 1.007645560999 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.261032053306 -2.758490399271 -0.471133168125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.261032053306 -2.758490399271 -0.471133168125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.261032053306 -2.758490399271 -0.471133168125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.261032053306 -2.758490399271 -0.471133168125 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.208542215904 -1.333523083664 -1.737538805257 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.208542215904 -1.333523083664 -1.737538805257 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.208542215904 -1.333523083664 -1.737538805257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.208542215904 -1.333523083664 -1.737538805257 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.208529543765 1.333505989190 -1.737544474435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.208529543765 1.333505989190 -1.737544474435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.208529543765 1.333505989190 -1.737544474435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.208529543765 1.333505989190 -1.737544474435 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.538267992349 2.373659274623 2.032466719576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.538267992349 2.373659274623 2.032466719576 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.538308576758 -2.373585994496 2.032462940124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.538308576758 -2.373585994496 2.032462940124 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.666437102483 -2.360456773668 -3.278599128268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.666437102483 -2.360456773668 -3.278599128268 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.666479582114 2.360426815897 -3.278597238542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.666479582114 2.360426815897 -3.278597238542 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.465344982722 -5.064167973307 -0.632776562080 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.465344982722 -5.064167973307 -0.632776562080 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.465344982722 -5.064167973307 -0.632776562080 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.465344982722 -5.064167973307 -0.632776562080 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.465260166582 5.064193401686 -0.632776562080 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.465260166582 5.064193401686 -0.632776562080 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.465260166582 5.064193401686 -0.632776562080 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.465260166582 5.064193401686 -0.632776562080 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.181647369688 -0.000014663043 2.615101411689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.181647369688 -0.000014663043 2.615101411689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.181647369688 -0.000014663043 2.615101411689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.181647369688 -0.000014663043 2.615101411689 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 0.244341712228 -0.000013177150 3.312691923918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 0.244341712228 -0.000013177150 3.312691923918 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 3.445509435444 -0.000014399591 4.271554081553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 3.445509435444 -0.000014399591 4.271554081553 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 2.924610661466 -2.183260462922 0.937965689301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 2.924610661466 -2.183260462922 0.937965689301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 2.924610661466 -2.183260462922 0.937965689301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 2.924610661466 -2.183260462922 0.937965689301 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 2.582030179239 -4.147755571393 1.411306180792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 2.582030179239 -4.147755571393 1.411306180792 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 4.935316881873 -1.322119403938 -0.570177494202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 56 SP 3 bf 166 - 169 4.935316881873 -1.322119403938 -0.570177494202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 57 SP 1 bf 170 - 173 4.935316881873 -1.322119403938 -0.570177494202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 4.935316881873 -1.322119403938 -0.570177494202 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 6.126507887318 -2.511148066528 -1.740921415035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 6.126507887318 -2.511148066528 -1.740921415035 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 2.924611640995 2.183225777399 0.937965689301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 2.924611640995 2.183225777399 0.937965689301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 2.924611640995 2.183225777399 0.937965689301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 2.924611640995 2.183225777399 0.937965689301 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 2.582017111686 4.147722632771 1.411294842435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 2.582017111686 4.147722632771 1.411294842435 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 4.935314440961 1.322087446406 -0.570181273654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 4.935314440961 1.322087446406 -0.570181273654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 4.935314440961 1.322087446406 -0.570181273654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 4.935314440961 1.322087446406 -0.570181273654 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 6.126503060972 2.511114715879 -1.740927084213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 6.126503060972 2.511114715879 -1.740927084213 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5011660678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 1247867 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526534893 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.46D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.38D-01 1.18D-01. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 3.18D-03 1.07D-02. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 2.77D-05 7.36D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 6.67D-08 2.56D-05. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.49D-11 8.40D-07. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 6.07D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 404 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20897 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88725 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48630 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37270 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12823 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17006 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19215 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29980 0.32264 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82480 0.82489 0.82716 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89340 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93184 0.94844 0.98571 1.01500 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05893 1.06136 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16924 1.20942 Alpha virt. eigenvalues -- 1.22201 1.22416 1.23077 1.27285 1.32112 Alpha virt. eigenvalues -- 1.32562 1.39183 1.40226 1.40936 1.43477 Alpha virt. eigenvalues -- 1.44658 1.46107 1.47068 1.51419 1.52261 Alpha virt. eigenvalues -- 1.58382 1.63784 1.64470 1.66248 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89140 1.89570 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95697 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03350 2.05074 2.06064 2.07008 2.07442 Alpha virt. eigenvalues -- 2.09048 2.11483 2.13015 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22719 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37547 2.37589 2.40383 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62376 2.63840 2.66181 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71290 2.76347 2.84391 2.92097 Alpha virt. eigenvalues -- 2.95086 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03095 4.03775 4.10316 4.16793 Alpha virt. eigenvalues -- 4.22067 4.31874 4.35932 4.36358 4.46113 Alpha virt. eigenvalues -- 4.52092 4.63747 4.64169 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 1 1 C 1S -0.00006 -0.00002 0.71054 0.69373 -0.00002 2 2S 0.00010 0.00026 0.03564 0.03431 -0.00002 3 2PX 0.00002 0.00000 0.00001 0.00001 0.00018 4 2PY 0.00005 0.00002 0.00035 0.00042 -0.00009 5 2PZ 0.00001 0.00001 0.00001 0.00005 0.00000 6 3S -0.00092 -0.00176 -0.01287 -0.00826 0.00061 7 3PX 0.00050 0.00047 -0.00114 -0.00094 0.00111 8 3PY -0.00544 -0.00352 0.00961 0.00475 -0.00156 9 3PZ 0.00034 0.00009 -0.00065 -0.00023 -0.00025 10 4XX -0.00005 -0.00003 -0.00651 -0.00645 0.00016 11 4YY -0.00075 -0.00060 -0.00568 -0.00574 0.00010 12 4ZZ -0.00011 -0.00004 -0.00648 -0.00649 0.00003 13 4XY 0.00007 0.00006 -0.00009 -0.00009 -0.00005 14 4XZ -0.00005 0.00000 -0.00001 -0.00009 0.00001 15 4YZ 0.00004 0.00004 -0.00006 -0.00008 -0.00004 16 2 C 1S 0.00001 0.00002 0.00141 0.00145 -0.00010 17 2S 0.00013 0.00014 -0.00042 -0.00023 -0.00005 18 2PX -0.00002 0.00002 -0.00013 -0.00015 -0.00003 19 2PY 0.00003 -0.00010 -0.00012 0.00007 -0.00002 20 2PZ 0.00001 -0.00001 0.00007 0.00016 0.00003 21 3S -0.00306 -0.00013 0.01140 0.00242 -0.00053 22 3PX -0.00136 -0.00064 0.00457 0.00163 0.00004 23 3PY 0.00163 0.00065 -0.00359 -0.00051 0.00092 24 3PZ 0.00089 0.00043 -0.00301 -0.00119 -0.00013 25 4XX -0.00003 0.00000 -0.00023 -0.00020 -0.00003 26 4YY -0.00009 -0.00002 -0.00029 -0.00020 -0.00003 27 4ZZ -0.00001 0.00003 -0.00027 -0.00023 -0.00004 28 4XY -0.00002 0.00000 -0.00014 -0.00011 -0.00001 29 4XZ 0.00003 0.00005 0.00005 0.00001 0.00000 30 4YZ 0.00002 0.00000 0.00013 0.00012 -0.00001 31 3 C 1S -0.00001 0.00002 -0.00137 0.00148 0.00010 32 2S -0.00012 0.00015 0.00041 -0.00024 0.00005 33 2PX 0.00002 0.00002 0.00012 -0.00015 0.00003 34 2PY 0.00004 0.00010 -0.00012 -0.00006 -0.00002 35 2PZ -0.00001 -0.00001 -0.00007 0.00016 -0.00003 36 3S 0.00305 -0.00033 -0.01134 0.00269 0.00053 37 3PX 0.00132 -0.00072 -0.00453 0.00173 -0.00004 38 3PY 0.00159 -0.00076 -0.00358 0.00059 0.00092 39 3PZ -0.00086 0.00049 0.00298 -0.00126 0.00013 40 4XX 0.00003 0.00000 0.00022 -0.00020 0.00003 41 4YY 0.00009 -0.00003 0.00029 -0.00021 0.00003 42 4ZZ 0.00001 0.00003 0.00026 -0.00023 0.00004 43 4XY -0.00002 0.00000 -0.00014 0.00011 -0.00001 44 4XZ -0.00002 0.00005 -0.00005 0.00002 0.00000 45 4YZ 0.00002 0.00000 0.00013 -0.00012 -0.00001 46 4 C 1S 0.00006 -0.00002 -0.69385 0.71043 0.00002 47 2S -0.00008 0.00026 -0.03482 0.03515 0.00002 48 2PX -0.00002 0.00001 -0.00001 0.00001 -0.00018 49 2PY 0.00005 -0.00002 0.00034 -0.00042 -0.00009 50 2PZ -0.00001 0.00001 -0.00001 0.00005 0.00000 51 3S 0.00081 -0.00181 0.01267 -0.00856 -0.00061 52 3PX -0.00047 0.00050 0.00111 -0.00097 -0.00111 53 3PY -0.00521 0.00386 0.00949 -0.00498 -0.00156 54 3PZ -0.00034 0.00011 0.00065 -0.00025 0.00025 55 4XX 0.00005 -0.00004 0.00635 -0.00660 -0.00016 56 4YY 0.00071 -0.00065 0.00555 -0.00588 -0.00010 57 4ZZ 0.00011 -0.00005 0.00632 -0.00664 -0.00003 58 4XY 0.00006 -0.00006 -0.00009 0.00009 -0.00005 59 4XZ 0.00005 0.00000 0.00000 -0.00009 -0.00001 60 4YZ 0.00004 -0.00004 -0.00006 0.00008 -0.00004 61 5 C 1S -0.00003 0.00004 -0.00129 0.00136 -0.00030 62 2S -0.00021 0.00022 0.00040 -0.00028 -0.00121 63 2PX -0.00006 0.00001 -0.00004 0.00016 0.00002 64 2PY 0.00005 0.00008 -0.00011 -0.00010 0.00012 65 2PZ -0.00004 0.00005 0.00008 -0.00008 -0.00012 66 3S 0.00350 -0.00108 -0.01062 0.00363 0.00822 67 3PX -0.00093 0.00062 0.00376 -0.00178 0.00070 68 3PY 0.00151 -0.00048 -0.00284 0.00023 0.00131 69 3PZ 0.00130 -0.00071 -0.00314 0.00130 0.00292 70 4XX -0.00001 0.00002 0.00022 -0.00020 -0.00010 71 4YY 0.00003 0.00003 0.00020 -0.00020 -0.00030 72 4ZZ -0.00004 0.00009 0.00022 -0.00023 -0.00018 73 4XY 0.00002 0.00002 0.00016 -0.00014 0.00003 74 4XZ -0.00002 0.00003 -0.00001 0.00000 0.00015 75 4YZ 0.00001 0.00002 -0.00008 0.00006 0.00004 76 6 C 1S 0.00004 0.00004 0.00132 0.00132 0.00030 77 2S 0.00022 0.00020 -0.00041 -0.00027 0.00120 78 2PX 0.00006 0.00001 0.00004 0.00016 -0.00002 79 2PY 0.00004 -0.00009 -0.00010 0.00010 0.00012 80 2PZ 0.00004 0.00004 -0.00008 -0.00008 0.00012 81 3S -0.00356 -0.00086 0.01071 0.00337 -0.00821 82 3PX 0.00097 0.00056 -0.00380 -0.00169 -0.00069 83 3PY 0.00153 0.00039 -0.00285 -0.00016 0.00131 84 3PZ -0.00134 -0.00063 0.00317 0.00122 -0.00291 85 4XX 0.00001 0.00002 -0.00023 -0.00020 0.00010 86 4YY -0.00003 0.00003 -0.00020 -0.00020 0.00030 87 4ZZ 0.00005 0.00008 -0.00022 -0.00023 0.00018 88 4XY 0.00002 -0.00002 0.00016 0.00014 0.00003 89 4XZ 0.00002 0.00003 0.00001 0.00000 -0.00015 90 4YZ 0.00000 -0.00002 -0.00009 -0.00006 0.00004 91 7 H 1S -0.00007 -0.00005 0.00015 0.00005 -0.00003 92 2S -0.00063 -0.00049 0.00147 0.00076 -0.00007 93 8 H 1S 0.00007 -0.00005 -0.00015 0.00005 0.00003 94 2S 0.00060 -0.00052 -0.00146 0.00079 0.00007 95 9 H 1S 0.00004 -0.00003 -0.00008 0.00003 -0.00023 96 2S 0.00049 -0.00034 -0.00106 0.00048 0.00024 97 10 H 1S -0.00004 -0.00003 0.00008 0.00003 0.00023 98 2S -0.00051 -0.00031 0.00107 0.00046 -0.00024 99 11 O 1S -0.67938 0.72375 -0.00006 -0.00003 0.00006 100 2S -0.01718 0.01849 -0.00092 0.00053 0.00026 101 2PX -0.00007 0.00008 0.00001 -0.00002 0.00001 102 2PY -0.00076 0.00080 0.00004 -0.00004 0.00004 103 2PZ -0.00005 0.00005 0.00001 -0.00001 0.00000 104 3S -0.01211 0.01155 0.00653 -0.00372 -0.00160 105 3PX -0.00017 0.00012 0.00013 -0.00001 0.00005 106 3PY -0.00174 0.00154 0.00226 -0.00171 -0.00039 107 3PZ -0.00012 0.00013 0.00014 -0.00011 -0.00009 108 4XX 0.00582 -0.00607 -0.00063 0.00038 0.00015 109 4YY 0.00538 -0.00566 -0.00007 -0.00012 0.00017 110 4ZZ 0.00582 -0.00607 -0.00065 0.00041 0.00019 111 4XY -0.00005 0.00004 0.00004 -0.00002 0.00000 112 4XZ -0.00001 0.00000 -0.00004 0.00005 0.00000 113 4YZ -0.00004 0.00004 0.00005 -0.00005 -0.00002 114 12 O 1S 0.72371 0.67943 0.00006 -0.00003 -0.00006 115 2S 0.01832 0.01737 0.00093 0.00050 -0.00026 116 2PX 0.00007 0.00007 -0.00001 -0.00002 -0.00001 117 2PY -0.00080 -0.00075 0.00004 0.00004 0.00004 118 2PZ 0.00006 0.00005 -0.00001 -0.00001 0.00000 119 3S 0.01282 0.01077 -0.00662 -0.00356 0.00159 120 3PX 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H 1S 0.52646 198 2S 0.30579 199 22 C 1S 1.99202 200 2S 0.71244 201 2PX 0.66171 202 2PY 0.75218 203 2PZ 0.65503 204 3S 0.51497 205 3PX 0.26482 206 3PY 0.20136 207 3PZ 0.32593 208 4XX -0.00670 209 4YY 0.00277 210 4ZZ -0.01066 211 4XY 0.00965 212 4XZ 0.00627 213 4YZ 0.00894 214 23 H 1S 0.52923 215 2S 0.32574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407490 0.372384 -0.015876 -0.018526 -0.006523 0.350936 2 C 0.372384 5.250429 0.415612 -0.015875 -0.001136 -0.109487 3 C -0.015876 0.415612 5.250428 0.372384 -0.109487 -0.001136 4 C -0.018526 -0.015875 0.372384 4.407490 0.350936 -0.006523 5 C -0.006523 -0.001136 -0.109487 0.350936 5.421753 0.303542 6 C 0.350936 -0.109487 -0.001136 -0.006523 0.303542 5.421756 7 H -0.031637 0.342214 -0.034470 0.003337 -0.000714 0.006805 8 H 0.003337 -0.034471 0.342214 -0.031637 0.006805 -0.000714 9 H 0.002515 -0.000556 0.006352 -0.031534 0.351081 -0.030754 10 H -0.031534 0.006352 -0.000556 0.002515 -0.030754 0.351080 11 O -0.000067 0.005980 -0.066247 0.509307 -0.073559 0.005181 12 O 0.509306 -0.066248 0.005980 -0.000067 0.005181 -0.073560 13 C -0.005192 -0.003433 -0.003433 -0.005192 -0.012468 -0.012469 14 H -0.000044 0.008237 0.008237 -0.000044 -0.004804 -0.004804 15 H 0.000066 -0.000002 -0.000002 0.000066 0.003331 0.003331 16 C 0.000200 -0.000596 -0.000192 -0.002308 0.100203 -0.031489 17 H 0.000022 -0.000072 0.000270 0.000712 -0.018323 0.001405 18 C 0.000426 -0.000022 0.000027 0.000364 -0.007264 -0.024389 19 H 0.000006 0.000000 0.000002 -0.000049 -0.000247 -0.000167 20 C -0.002308 -0.000193 -0.000596 0.000200 -0.031489 0.100203 21 H 0.000712 0.000270 -0.000072 0.000022 0.001405 -0.018324 22 C 0.000363 0.000027 -0.000022 0.000426 -0.024389 -0.007264 23 H -0.000049 0.000002 0.000000 0.000006 -0.000167 -0.000247 7 8 9 10 11 12 1 C -0.031637 0.003337 0.002515 -0.031534 -0.000067 0.509306 2 C 0.342214 -0.034471 -0.000556 0.006352 0.005980 -0.066248 3 C -0.034470 0.342214 0.006352 -0.000556 -0.066247 0.005980 4 C 0.003337 -0.031637 -0.031534 0.002515 0.509307 -0.000067 5 C -0.000714 0.006805 0.351081 -0.030754 -0.073559 0.005181 6 C 0.006805 -0.000714 -0.030754 0.351080 0.005181 -0.073560 7 H 0.557602 -0.006676 0.000016 -0.000153 -0.000069 0.001936 8 H -0.006676 0.557602 -0.000153 0.000016 0.001936 -0.000069 9 H 0.000016 -0.000153 0.553880 -0.006311 0.001894 -0.000054 10 H -0.000153 0.000016 -0.006311 0.553881 -0.000054 0.001894 11 O -0.000069 0.001936 0.001894 -0.000054 8.105481 0.000000 12 O 0.001936 -0.000069 -0.000054 0.001894 0.000000 8.105482 13 C 0.000007 0.000007 0.001301 0.001301 -0.000165 -0.000165 14 H 0.000023 0.000023 0.000173 0.000173 -0.000123 -0.000123 15 H -0.000001 -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 16 C 0.000003 -0.000003 -0.010125 0.000950 -0.004465 0.000015 17 H 0.000001 -0.000011 0.000400 -0.000059 0.005247 0.000000 18 C 0.000001 0.000000 -0.003049 -0.000266 0.000081 -0.000001 19 H 0.000000 0.000000 0.001006 -0.000030 0.000001 0.000000 20 C -0.000003 0.000003 0.000950 -0.010125 0.000015 -0.004465 21 H -0.000011 0.000001 -0.000059 0.000400 0.000000 0.005248 22 C 0.000000 0.000001 -0.000266 -0.003049 -0.000001 0.000081 23 H 0.000000 0.000000 -0.000030 0.001006 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005192 -0.000044 0.000066 0.000200 0.000022 0.000426 2 C -0.003433 0.008237 -0.000002 -0.000596 -0.000072 -0.000022 3 C -0.003433 0.008237 -0.000002 -0.000192 0.000270 0.000027 4 C -0.005192 -0.000044 0.000066 -0.002308 0.000712 0.000364 5 C -0.012468 -0.004804 0.003331 0.100203 -0.018323 -0.007264 6 C -0.012469 -0.004804 0.003331 -0.031489 0.001405 -0.024389 7 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 8 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 9 H 0.001301 0.000173 -0.000033 -0.010125 0.000400 -0.003049 10 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000266 11 O -0.000165 -0.000123 -0.000012 -0.004465 0.005247 0.000081 12 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 13 C 5.114963 0.361443 0.350665 0.366938 -0.040171 -0.070151 14 H 0.361443 0.554289 -0.029100 -0.033227 -0.001116 0.005172 15 H 0.350665 -0.029100 0.552825 -0.029553 -0.000433 -0.001910 16 C 0.366938 -0.033227 -0.029553 5.067118 0.363843 0.520123 17 H -0.040171 -0.001116 -0.000433 0.363843 0.550631 -0.038371 18 C -0.070151 0.005172 -0.001910 0.520123 -0.038371 4.897215 19 H 0.006413 -0.000116 -0.000173 -0.049467 -0.003472 0.369829 20 C 0.366938 -0.033227 -0.029553 -0.073435 0.005234 -0.050010 21 H -0.040171 -0.001116 -0.000433 0.005234 -0.000127 0.006748 22 C -0.070151 0.005172 -0.001910 -0.050010 0.006748 0.533642 23 H 0.006413 -0.000116 -0.000173 0.006183 -0.000106 -0.047481 19 20 21 22 23 1 C 0.000006 -0.002308 0.000712 0.000363 -0.000049 2 C 0.000000 -0.000193 0.000270 0.000027 0.000002 3 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 4 C -0.000049 0.000200 0.000022 0.000426 0.000006 5 C -0.000247 -0.031489 0.001405 -0.024389 -0.000167 6 C -0.000167 0.100203 -0.018324 -0.007264 -0.000247 7 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 8 H 0.000000 0.000003 0.000001 0.000001 0.000000 9 H 0.001006 0.000950 -0.000059 -0.000266 -0.000030 10 H -0.000030 -0.010125 0.000400 -0.003049 0.001006 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004465 0.005248 0.000081 0.000001 13 C 0.006413 0.366938 -0.040171 -0.070151 0.006413 14 H -0.000116 -0.033227 -0.001116 0.005172 -0.000116 15 H -0.000173 -0.029553 -0.000433 -0.001910 -0.000173 16 C -0.049467 -0.073435 0.005234 -0.050010 0.006183 17 H -0.003472 0.005234 -0.000127 0.006748 -0.000106 18 C 0.369829 -0.050010 0.006748 0.533642 -0.047481 19 H 0.576060 0.006183 -0.000106 -0.047481 -0.003230 20 C 0.006183 5.067120 0.363843 0.520123 -0.049467 21 H -0.000106 0.363843 0.550630 -0.038370 -0.003472 22 C -0.047481 0.520123 -0.038370 4.897214 0.369829 23 H -0.003230 -0.049467 -0.003472 0.369829 0.576060 Mulliken charges: 1 1 C 0.463990 2 C -0.169415 3 C -0.169415 4 C 0.463989 5 C -0.222914 6 C -0.222914 7 H 0.161790 8 H 0.161790 9 H 0.163355 10 H 0.163355 11 O -0.490360 12 O -0.490361 13 C -0.313228 14 H 0.165018 15 H 0.183052 16 C -0.145940 17 H 0.167747 18 C -0.090713 19 H 0.145039 20 C -0.145941 21 H 0.167749 22 C -0.090713 23 H 0.145039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463990 2 C -0.007625 3 C -0.007624 4 C 0.463989 5 C -0.059559 6 C -0.059559 11 O -0.490360 12 O -0.490361 13 C 0.034843 16 C 0.021807 18 C 0.054326 20 C 0.021808 22 C 0.054326 APT charges: 1 1 C -0.432528 2 C -0.520024 3 C -0.520022 4 C -0.432531 5 C -0.523572 6 C -0.523566 7 H 0.658902 8 H 0.658903 9 H 0.493816 10 H 0.493814 11 O 0.253167 12 O 0.253163 13 C -0.848771 14 H 0.253510 15 H 0.588273 16 C -0.648269 17 H 0.473754 18 C -0.404707 19 H 0.652956 20 C -0.648261 21 H 0.473747 22 C -0.404709 23 H 0.652955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.432528 2 C 0.138879 3 C 0.138881 4 C -0.432531 5 C -0.029756 6 C -0.029752 11 O 0.253167 12 O 0.253163 13 C -0.006989 16 C -0.174516 18 C 0.248250 20 C -0.174515 22 C 0.248247 Electronic spatial extent (au): = 1993.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5107 Y= 0.0000 Z= 1.1649 Tot= 2.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9508 YY= -90.6806 ZZ= -70.3688 XY= -0.0002 XZ= -4.5498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7159 YY= -14.0138 ZZ= 6.2979 XY= -0.0002 XZ= -4.5498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2792 YYY= -0.0005 ZZZ= -1.8591 XYY= 30.8286 XXY= 0.0005 XXZ= 0.1910 XZZ= -0.3448 YZZ= 0.0000 YYZ= 8.5111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3018 YYYY= -1092.3228 ZZZZ= -303.9683 XXXY= -0.0006 XXXZ= -54.6643 YYYX= -0.0011 YYYZ= 0.0001 ZZZX= 2.3987 ZZZY= 0.0000 XXYY= -393.5396 XXZZ= -261.9373 YYZZ= -198.7467 XXYZ= -0.0001 YYXZ= -16.8238 ZZXY= 0.0001 N-N= 7.675011660678D+02 E-N=-2.873719154052D+03 KE= 5.702133608938D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137345 29.025502 2 O -19.137343 29.027142 3 O -10.278265 15.887670 4 O -10.278257 15.885531 5 O -10.223330 15.889081 6 O -10.223318 15.885950 7 O -10.217009 15.873226 8 O -10.216191 15.886674 9 O -10.208974 15.884107 10 O -10.207982 15.880656 11 O -10.207487 15.891915 12 O -10.206573 15.876058 13 O -10.206033 15.886358 14 O -1.035184 2.601315 15 O -1.033149 2.647633 16 O -0.887255 1.405113 17 O -0.835756 1.605848 18 O -0.768650 1.597241 19 O -0.727940 1.499267 20 O -0.724869 1.554665 21 O -0.687818 1.854463 22 O -0.623589 1.423491 23 O -0.587541 1.453496 24 O -0.574088 1.441324 25 O -0.548062 1.327110 26 O -0.535743 0.979489 27 O -0.491684 1.478209 28 O -0.486295 1.487521 29 O -0.473971 1.137955 30 O -0.469225 1.615783 31 O -0.441793 1.216129 32 O -0.419130 2.109738 33 O -0.409269 1.376845 34 O -0.405320 1.371243 35 O -0.399475 1.748678 36 O -0.394841 1.477334 37 O -0.389560 1.497306 38 O -0.388672 1.571486 39 O -0.381031 1.517727 40 O -0.372703 1.398655 41 O -0.334446 1.092065 42 O -0.287413 1.551054 43 O -0.255985 1.740922 44 O -0.255767 2.381585 45 O -0.250084 1.351000 46 O -0.243505 1.815122 47 V -0.099900 1.794267 48 V -0.036825 1.469414 49 V -0.012993 1.442204 50 V 0.035312 1.907628 51 V 0.067509 1.580799 52 V 0.095224 0.963379 53 V 0.104859 0.998418 54 V 0.128234 1.011413 55 V 0.132381 1.017284 56 V 0.135365 1.663268 57 V 0.151712 1.115874 58 V 0.155902 1.254863 59 V 0.159622 1.248926 60 V 0.170055 1.057810 61 V 0.170791 1.246491 62 V 0.187440 1.899206 63 V 0.192155 1.432265 64 V 0.210974 1.414036 65 V 0.220119 1.581655 66 V 0.253512 1.672586 67 V 0.282480 1.408785 68 V 0.294611 1.808576 69 V 0.299804 1.832735 70 V 0.322637 1.552294 71 V 0.342745 2.134153 72 V 0.363890 1.969333 73 V 0.398552 2.420078 74 V 0.458336 2.345148 75 V 0.466964 1.680414 76 V 0.479566 2.194589 77 V 0.496064 1.896232 78 V 0.519998 2.107544 79 V 0.521273 1.893587 80 V 0.530364 2.093337 81 V 0.536410 1.931700 82 V 0.554660 1.975946 83 V 0.572752 2.173959 84 V 0.578292 2.558645 85 V 0.586704 1.997824 86 V 0.592852 2.126488 87 V 0.610794 2.307587 88 V 0.624698 2.211971 89 V 0.638988 2.296342 90 V 0.652151 2.831857 91 V 0.654997 2.967039 92 V 0.676413 2.511240 93 V 0.679426 2.622616 94 V 0.685104 2.516791 95 V 0.721880 2.428404 96 V 0.739583 2.365782 97 V 0.739805 2.382247 98 V 0.788664 2.931850 99 V 0.797019 2.483854 100 V 0.803452 2.448092 101 V 0.819799 2.613923 102 V 0.824803 2.454384 103 V 0.824893 2.588446 104 V 0.827160 2.776493 105 V 0.834292 2.882075 106 V 0.847996 2.727527 107 V 0.861103 2.534069 108 V 0.881856 2.561891 109 V 0.883978 2.591278 110 V 0.893402 2.607376 111 V 0.910016 2.481052 112 V 0.913870 2.471912 113 V 0.931836 2.568392 114 V 0.948437 2.494635 115 V 0.985707 2.570632 116 V 1.014999 2.353351 117 V 1.025558 2.601101 118 V 1.037874 2.574169 119 V 1.046492 3.228515 120 V 1.058930 2.915252 121 V 1.061358 2.931928 122 V 1.094915 2.505430 123 V 1.115920 3.077570 124 V 1.149298 2.333212 125 V 1.169238 2.297672 126 V 1.209425 2.314052 127 V 1.222010 2.498697 128 V 1.224161 2.391053 129 V 1.230767 2.510116 130 V 1.272853 2.492526 131 V 1.321124 2.705211 132 V 1.325617 2.501642 133 V 1.391834 2.656541 134 V 1.402261 2.563712 135 V 1.409362 2.586607 136 V 1.434769 2.639481 137 V 1.446577 2.641633 138 V 1.461067 2.680102 139 V 1.470676 2.795426 140 V 1.514186 2.726477 141 V 1.522607 2.696346 142 V 1.583820 2.880016 143 V 1.637843 2.893610 144 V 1.644697 2.885353 145 V 1.662482 2.914697 146 V 1.702079 3.201229 147 V 1.770050 2.853068 148 V 1.772055 3.004924 149 V 1.797978 3.077025 150 V 1.827337 3.074138 151 V 1.838564 3.120993 152 V 1.846053 3.179143 153 V 1.876098 3.222092 154 V 1.891397 3.158270 155 V 1.895696 3.456137 156 V 1.897912 3.347350 157 V 1.909431 3.058983 158 V 1.931265 3.222817 159 V 1.956974 3.344068 160 V 1.983255 3.381735 161 V 1.989647 3.805477 162 V 2.033496 3.419552 163 V 2.050742 3.426206 164 V 2.060644 3.638088 165 V 2.070079 3.367267 166 V 2.074422 3.493856 167 V 2.090484 3.487304 168 V 2.114826 3.561628 169 V 2.130148 3.542329 170 V 2.179978 3.670628 171 V 2.188492 3.548196 172 V 2.227190 3.576413 173 V 2.256159 3.601208 174 V 2.256533 3.608652 175 V 2.283200 3.583849 176 V 2.306525 3.768115 177 V 2.324345 3.768608 178 V 2.375468 3.723742 179 V 2.375885 3.778664 180 V 2.403827 3.753237 181 V 2.451565 4.029626 182 V 2.452850 3.831920 183 V 2.524109 4.157463 184 V 2.573125 4.037960 185 V 2.583270 3.993924 186 V 2.593823 3.881858 187 V 2.614058 4.262416 188 V 2.623759 4.571968 189 V 2.638395 4.092555 190 V 2.661810 4.436315 191 V 2.664524 4.202749 192 V 2.690046 4.196220 193 V 2.712905 4.525684 194 V 2.763475 4.506655 195 V 2.843907 4.551296 196 V 2.920971 4.773255 197 V 2.950861 4.473546 198 V 2.964447 4.606644 199 V 2.975267 5.025649 200 V 3.023893 5.012878 201 V 3.183233 4.869202 202 V 3.251689 5.165136 203 V 4.030951 10.142398 204 V 4.037751 10.534652 205 V 4.103158 10.245477 206 V 4.167930 10.228655 207 V 4.220673 10.334478 208 V 4.318736 10.335122 209 V 4.359324 10.541667 210 V 4.363582 10.876741 211 V 4.461126 10.564074 212 V 4.520920 10.462158 213 V 4.637475 10.767428 214 V 4.641690 11.162903 215 V 4.909973 11.636569 Total kinetic energy from orbitals= 5.702133608938D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 235.932 0.001 305.296 -1.198 0.000 133.737 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001745 -0.000001881 -0.000000361 2 6 -0.000000134 0.000001585 -0.000000685 3 6 -0.000000401 -0.000001979 -0.000000597 4 6 0.000000896 0.000002646 -0.000000439 5 6 -0.000008861 0.000008391 0.000002955 6 6 -0.000010506 -0.000008918 0.000002935 7 1 0.000000511 0.000000449 0.000000400 8 1 0.000000571 -0.000000432 0.000000449 9 1 -0.000003285 -0.000000042 0.000001574 10 1 -0.000002633 0.000000250 0.000001430 11 8 0.000001076 -0.000002474 0.000001477 12 8 0.000001042 0.000002541 0.000001469 13 6 -0.000003521 0.000000612 0.000001779 14 1 -0.000001306 -0.000000001 0.000001233 15 1 -0.000000512 0.000000046 -0.000000794 16 6 0.000006176 -0.000004557 0.000001758 17 1 -0.000003002 0.000000544 -0.000002102 18 6 0.000010146 -0.000007176 -0.000004980 19 1 -0.000000312 -0.000000149 -0.000001212 20 6 0.000006629 0.000002775 0.000001374 21 1 -0.000003521 -0.000000027 -0.000001999 22 6 0.000009684 0.000007918 -0.000004252 23 1 -0.000000483 -0.000000120 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010506 RMS 0.000003700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010646 RMS 0.000002831 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02479 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03700 0.04164 Eigenvalues --- 0.04238 0.04670 0.04955 0.05046 0.05361 Eigenvalues --- 0.06541 0.06646 0.07104 0.08125 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14486 Eigenvalues --- 0.15472 0.15729 0.17592 0.20472 0.21770 Eigenvalues --- 0.22861 0.24839 0.26071 0.28555 0.30506 Eigenvalues --- 0.30614 0.31474 0.32593 0.33675 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36620 0.36630 Eigenvalues --- 0.36807 0.36838 0.36970 0.39305 0.43810 Eigenvalues --- 0.55823 0.80946 0.81117 Eigenvectors required to have negative eigenvalues: R12 R14 D28 D26 D69 1 -0.57795 -0.57794 -0.14331 0.14330 -0.14234 D60 D23 D9 R10 D66 1 0.14234 0.11120 -0.11120 0.10951 -0.10492 RFO step: Lambda0=5.488991981D-09 Lambda=-1.43483517D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R2 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R3 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R4 2.53958 0.00000 0.00000 -0.00001 -0.00001 2.53957 R5 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R6 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.80126 0.00000 0.00000 0.00000 0.00000 2.80125 R9 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R10 2.66703 0.00001 0.00000 -0.00002 -0.00002 2.66701 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 4.20678 -0.00001 0.00000 0.00018 0.00018 4.20696 R13 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04818 R14 4.20677 -0.00001 0.00000 0.00019 0.00019 4.20696 R15 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R16 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R17 2.85155 0.00000 0.00000 -0.00002 -0.00002 2.85153 R18 2.85155 0.00000 0.00000 -0.00001 -0.00001 2.85153 R19 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R20 2.65688 0.00000 0.00000 -0.00004 -0.00004 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64421 -0.00001 0.00000 0.00000 0.00000 2.64421 R23 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R24 2.65688 0.00000 0.00000 -0.00004 -0.00004 2.65684 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A3 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A4 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A5 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A6 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A7 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A8 2.13801 0.00000 0.00000 0.00000 0.00000 2.13800 A9 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A10 2.04590 0.00000 0.00000 0.00000 0.00000 2.04589 A11 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A12 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A13 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A14 1.98025 0.00000 0.00000 0.00003 0.00003 1.98028 A15 1.72686 0.00000 0.00000 0.00001 0.00001 1.72687 A16 2.09599 0.00000 0.00000 0.00002 0.00002 2.09602 A17 1.77419 0.00000 0.00000 0.00000 0.00000 1.77418 A18 1.62991 0.00000 0.00000 -0.00012 -0.00012 1.62979 A19 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A20 1.98025 0.00000 0.00000 0.00002 0.00002 1.98028 A21 1.72685 0.00000 0.00000 0.00002 0.00002 1.72687 A22 2.09600 0.00000 0.00000 0.00002 0.00002 2.09602 A23 1.77419 0.00000 0.00000 -0.00001 -0.00001 1.77418 A24 1.62990 0.00000 0.00000 -0.00012 -0.00012 1.62979 A25 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A26 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A27 2.03130 0.00000 0.00000 0.00001 0.00001 2.03130 A28 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A29 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A30 1.74405 0.00000 0.00000 0.00002 0.00002 1.74407 A31 1.59616 0.00001 0.00000 0.00003 0.00003 1.59618 A32 1.78851 0.00000 0.00000 0.00001 0.00001 1.78852 A33 1.70839 -0.00001 0.00000 -0.00017 -0.00017 1.70822 A34 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A35 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A36 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17517 A37 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A38 1.90088 0.00000 0.00000 0.00001 0.00001 1.90088 A39 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A40 1.59616 0.00001 0.00000 0.00002 0.00002 1.59618 A41 1.78850 0.00000 0.00000 0.00002 0.00002 1.78852 A42 1.70839 -0.00001 0.00000 -0.00017 -0.00017 1.70822 A43 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A44 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A45 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17517 A46 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A47 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A48 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 D1 -0.11002 0.00000 0.00000 0.00003 0.00003 -0.10999 D2 3.06304 0.00000 0.00000 0.00004 0.00004 3.06307 D3 3.01493 0.00000 0.00000 0.00002 0.00002 3.01496 D4 -0.09519 0.00000 0.00000 0.00003 0.00003 -0.09516 D5 0.10848 0.00000 0.00000 -0.00003 -0.00003 0.10846 D6 2.77942 0.00000 0.00000 0.00008 0.00008 2.77949 D7 -1.79910 0.00000 0.00000 -0.00004 -0.00004 -1.79914 D8 -3.01604 0.00000 0.00000 -0.00002 -0.00002 -3.01606 D9 -0.34511 0.00000 0.00000 0.00009 0.00009 -0.34502 D10 1.35955 0.00000 0.00000 -0.00003 -0.00003 1.35952 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.10794 0.00000 0.00000 0.00000 0.00000 -3.10793 D13 3.10794 0.00000 0.00000 -0.00001 -0.00001 3.10793 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.11002 0.00000 0.00000 -0.00003 -0.00003 0.10999 D16 -3.01493 0.00000 0.00000 -0.00002 -0.00002 -3.01496 D17 -3.06303 0.00000 0.00000 -0.00004 -0.00004 -3.06307 D18 0.09519 0.00000 0.00000 -0.00003 -0.00003 0.09516 D19 -0.10849 0.00000 0.00000 0.00004 0.00004 -0.10846 D20 -2.77941 0.00000 0.00000 -0.00009 -0.00009 -2.77949 D21 1.79910 0.00000 0.00000 0.00004 0.00004 1.79914 D22 3.01603 0.00000 0.00000 0.00003 0.00003 3.01606 D23 0.34512 0.00000 0.00000 -0.00009 -0.00009 0.34502 D24 -1.35956 0.00000 0.00000 0.00003 0.00003 -1.35952 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.64003 0.00000 0.00000 -0.00012 -0.00012 -2.64015 D27 1.88198 0.00000 0.00000 0.00002 0.00002 1.88200 D28 2.64003 0.00000 0.00000 0.00012 0.00012 2.64015 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -1.76118 0.00000 0.00000 0.00015 0.00015 -1.76103 D31 -1.88198 0.00000 0.00000 -0.00002 -0.00002 -1.88200 D32 1.76116 0.00000 0.00000 -0.00013 -0.00013 1.76103 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.49856 0.00000 0.00000 -0.00003 -0.00003 -1.49860 D35 0.68322 0.00000 0.00000 0.00002 0.00002 0.68324 D36 2.92045 0.00000 0.00000 -0.00006 -0.00006 2.92039 D37 0.66449 0.00000 0.00000 -0.00002 -0.00002 0.66447 D38 2.84628 0.00000 0.00000 0.00003 0.00003 2.84631 D39 -1.19968 0.00000 0.00000 -0.00005 -0.00005 -1.19972 D40 2.78805 0.00000 0.00000 -0.00003 -0.00003 2.78802 D41 -1.31335 0.00000 0.00000 0.00001 0.00001 -1.31333 D42 0.92388 0.00000 0.00000 -0.00006 -0.00006 0.92382 D43 1.49858 0.00000 0.00000 0.00002 0.00002 1.49860 D44 -0.68321 0.00000 0.00000 -0.00003 -0.00003 -0.68324 D45 -2.92044 0.00000 0.00000 0.00004 0.00004 -2.92039 D46 -0.66449 0.00000 0.00000 0.00001 0.00001 -0.66447 D47 -2.84627 0.00000 0.00000 -0.00004 -0.00004 -2.84631 D48 1.19969 0.00000 0.00000 0.00003 0.00003 1.19972 D49 -2.78804 0.00000 0.00000 0.00002 0.00002 -2.78802 D50 1.31336 0.00000 0.00000 -0.00002 -0.00002 1.31333 D51 -0.92387 0.00000 0.00000 0.00005 0.00005 -0.92382 D52 0.98308 0.00001 0.00000 0.00005 0.00005 0.98313 D53 -0.86791 0.00000 0.00000 0.00001 0.00001 -0.86789 D54 2.70499 0.00000 0.00000 -0.00012 -0.00012 2.70487 D55 3.09522 0.00001 0.00000 0.00003 0.00003 3.09525 D56 1.24423 0.00000 0.00000 -0.00001 -0.00001 1.24423 D57 -1.46606 0.00000 0.00000 -0.00013 -0.00013 -1.46620 D58 -1.21931 0.00001 0.00000 0.00003 0.00003 -1.21928 D59 -3.07030 0.00000 0.00000 -0.00001 -0.00001 -3.07031 D60 0.50259 0.00000 0.00000 -0.00014 -0.00014 0.50246 D61 -0.98308 -0.00001 0.00000 -0.00005 -0.00005 -0.98313 D62 0.86789 0.00000 0.00000 0.00000 0.00000 0.86789 D63 -2.70498 0.00000 0.00000 0.00011 0.00011 -2.70487 D64 -3.09522 -0.00001 0.00000 -0.00003 -0.00003 -3.09525 D65 -1.24424 0.00000 0.00000 0.00002 0.00002 -1.24423 D66 1.46606 0.00000 0.00000 0.00013 0.00013 1.46620 D67 1.21931 -0.00001 0.00000 -0.00003 -0.00003 1.21928 D68 3.07028 0.00000 0.00000 0.00002 0.00002 3.07031 D69 -0.50259 0.00000 0.00000 0.00014 0.00014 -0.50246 D70 -1.70419 0.00000 0.00000 0.00006 0.00006 -1.70414 D71 1.30467 0.00000 0.00000 0.00007 0.00007 1.30474 D72 2.94061 0.00000 0.00000 0.00008 0.00008 2.94069 D73 -0.33371 0.00000 0.00000 0.00009 0.00009 -0.33362 D74 0.23555 0.00000 0.00000 -0.00007 -0.00007 0.23549 D75 -3.03877 0.00000 0.00000 -0.00005 -0.00005 -3.03882 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.00839 0.00000 0.00000 -0.00002 -0.00002 -3.00840 D78 3.00839 0.00000 0.00000 0.00001 0.00001 3.00840 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.30468 0.00000 0.00000 -0.00006 -0.00006 -1.30474 D81 1.70419 0.00000 0.00000 -0.00005 -0.00005 1.70414 D82 0.33371 0.00000 0.00000 -0.00009 -0.00009 0.33362 D83 -2.94062 0.00000 0.00000 -0.00008 -0.00008 -2.94069 D84 3.03878 0.00000 0.00000 0.00004 0.00004 3.03882 D85 -0.23554 0.00000 0.00000 0.00006 0.00006 -0.23549 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.429679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4824 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4909 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4824 -DE/DX = 0.0 ! ! R9 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4113 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0839 -DE/DX = 0.0 ! ! R12 R(5,16) 2.2261 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2261 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,16) 1.509 -DE/DX = 0.0 ! ! R18 R(13,20) 1.509 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R20 R(16,18) 1.406 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R24 R(20,22) 1.406 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2211 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1903 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.5813 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8975 -DE/DX = 0.0 ! ! A5 A(1,2,7) 115.5781 -DE/DX = 0.0 ! ! A6 A(3,2,7) 122.4986 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.8975 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.4987 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.5781 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2213 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1902 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.5813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5768 -DE/DX = 0.0 ! ! A14 A(4,5,9) 113.4601 -DE/DX = 0.0 ! ! A15 A(4,5,16) 98.9418 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.0916 -DE/DX = 0.0 ! ! A17 A(6,5,16) 101.6534 -DE/DX = 0.0 ! ! A18 A(9,5,16) 93.387 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.5772 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.4602 -DE/DX = 0.0 ! ! A21 A(1,6,20) 98.9411 -DE/DX = 0.0 ! ! A22 A(5,6,10) 120.0917 -DE/DX = 0.0 ! ! A23 A(5,6,20) 101.6534 -DE/DX = 0.0 ! ! A24 A(10,6,20) 93.3866 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.5403 -DE/DX = 0.0 ! ! A26 A(14,13,16) 116.3848 -DE/DX = 0.0 ! ! A27 A(14,13,20) 116.3848 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.0316 -DE/DX = 0.0 ! ! A29 A(15,13,20) 108.0316 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.9269 -DE/DX = 0.0 ! ! A31 A(5,16,13) 91.453 -DE/DX = 0.0 ! ! A32 A(5,16,17) 102.4743 -DE/DX = 0.0 ! ! A33 A(5,16,18) 97.8837 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.6748 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4321 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.6289 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1607 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.9121 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4473 -DE/DX = 0.0 ! ! A40 A(6,20,13) 91.4533 -DE/DX = 0.0 ! ! A41 A(6,20,21) 102.4737 -DE/DX = 0.0 ! ! A42 A(6,20,22) 97.8836 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.6749 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4323 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.629 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.9121 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4473 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1607 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.3039 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 175.4991 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 172.743 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -5.4541 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 6.2157 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 159.2489 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -103.0811 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) -172.8065 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) -19.7733 -DE/DX = 0.0 ! ! D10 D(12,1,6,20) 77.8967 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -178.0717 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 178.0719 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 6.3038 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -172.743 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -175.499 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) 5.4542 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -6.2163 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) -159.2484 -DE/DX = 0.0 ! ! D21 D(3,4,5,16) 103.0808 -DE/DX = 0.0 ! ! D22 D(11,4,5,6) 172.806 -DE/DX = 0.0 ! ! D23 D(11,4,5,9) 19.7738 -DE/DX = 0.0 ! ! D24 D(11,4,5,16) -77.8969 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -151.2628 -DE/DX = 0.0 ! ! D27 D(4,5,6,20) 107.8297 -DE/DX = 0.0 ! ! D28 D(9,5,6,1) 151.2625 -DE/DX = 0.0 ! ! D29 D(9,5,6,10) -0.0008 -DE/DX = 0.0 ! ! D30 D(9,5,6,20) -100.9083 -DE/DX = 0.0 ! ! D31 D(16,5,6,1) -107.8295 -DE/DX = 0.0 ! ! D32 D(16,5,6,10) 100.9073 -DE/DX = 0.0 ! ! D33 D(16,5,6,20) -0.0003 -DE/DX = 0.0 ! ! D34 D(4,5,16,13) -85.8614 -DE/DX = 0.0 ! ! D35 D(4,5,16,17) 39.1458 -DE/DX = 0.0 ! ! D36 D(4,5,16,18) 167.3295 -DE/DX = 0.0 ! ! D37 D(6,5,16,13) 38.0727 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) 163.0799 -DE/DX = 0.0 ! ! D39 D(6,5,16,18) -68.7363 -DE/DX = 0.0 ! ! D40 D(9,5,16,13) 159.7436 -DE/DX = 0.0 ! ! D41 D(9,5,16,17) -75.2492 -DE/DX = 0.0 ! ! D42 D(9,5,16,18) 52.9345 -DE/DX = 0.0 ! ! D43 D(1,6,20,13) 85.8621 -DE/DX = 0.0 ! ! D44 D(1,6,20,21) -39.1451 -DE/DX = 0.0 ! ! D45 D(1,6,20,22) -167.3287 -DE/DX = 0.0 ! ! D46 D(5,6,20,13) -38.0722 -DE/DX = 0.0 ! ! D47 D(5,6,20,21) -163.0794 -DE/DX = 0.0 ! ! D48 D(5,6,20,22) 68.737 -DE/DX = 0.0 ! ! D49 D(10,6,20,13) -159.743 -DE/DX = 0.0 ! ! D50 D(10,6,20,21) 75.2498 -DE/DX = 0.0 ! ! D51 D(10,6,20,22) -52.9337 -DE/DX = 0.0 ! ! D52 D(14,13,16,5) 56.3265 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -49.7273 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 154.9842 -DE/DX = 0.0 ! ! D55 D(15,13,16,5) 177.343 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.2892 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -83.9993 -DE/DX = 0.0 ! ! D58 D(20,13,16,5) -69.8611 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -175.915 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.7966 -DE/DX = 0.0 ! ! D61 D(14,13,20,6) -56.3265 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 49.7267 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -154.9842 -DE/DX = 0.0 ! ! D64 D(15,13,20,6) -177.343 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.2898 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 83.9993 -DE/DX = 0.0 ! ! D67 D(16,13,20,6) 69.8611 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 175.9144 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.7965 -DE/DX = 0.0 ! ! D70 D(5,16,18,19) -97.6432 -DE/DX = 0.0 ! ! D71 D(5,16,18,22) 74.7519 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 168.4848 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -19.1202 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 13.4963 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -174.1087 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0002 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -172.3679 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 172.368 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(6,20,22,18) -74.7524 -DE/DX = 0.0 ! ! D81 D(6,20,22,23) 97.6428 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 19.1199 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -168.4849 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 174.1092 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -13.4956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196463 -1.459742 -0.249314 2 6 0 2.191355 -0.671957 0.533224 3 6 0 2.191367 0.671929 0.533223 4 6 0 1.196487 1.459730 -0.249313 5 6 0 0.110356 0.705670 -0.919466 6 6 0 0.110349 -0.705661 -0.919469 7 1 0 2.930725 -1.256087 1.075535 8 1 0 2.930747 1.256047 1.075533 9 1 0 -0.352663 1.249100 -1.734960 10 1 0 -0.352686 -1.249084 -1.734959 11 8 0 1.304605 2.679842 -0.334851 12 8 0 1.304559 -2.679856 -0.334851 13 6 0 -1.154478 0.000008 1.383852 14 1 0 -0.129300 0.000007 1.753001 15 1 0 -1.823285 0.000008 2.260409 16 6 0 -1.547637 1.155332 0.496350 17 1 0 -1.366351 2.194898 0.746831 18 6 0 -2.611657 0.699636 -0.301725 19 1 0 -3.242008 1.328843 -0.921256 20 6 0 -1.547638 -1.155313 0.496350 21 1 0 -1.366345 -2.194880 0.746825 22 6 0 -2.611656 -0.699618 -0.301727 23 1 0 -3.242006 -1.328824 -0.921259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490899 0.000000 3 C 2.479157 1.343886 0.000000 4 C 2.919472 2.479156 1.490899 0.000000 5 C 2.513512 2.887684 2.538119 1.482360 0.000000 6 C 1.482359 2.538117 2.887681 2.513508 1.411331 7 H 2.191886 1.087188 2.134947 3.484030 3.972783 8 H 3.484031 2.134947 1.087188 2.191885 3.498220 9 H 3.456119 3.912435 3.456858 2.156705 1.083851 10 H 2.156706 3.456859 3.912435 3.456118 2.168064 11 O 4.141880 3.574134 2.360427 1.227876 2.380202 12 O 1.227876 2.360428 3.574135 4.141880 3.637263 13 C 3.213258 3.517059 3.517062 3.213262 2.720852 14 H 2.810299 2.706443 2.706443 2.810296 2.774432 15 H 4.189088 4.421769 4.421773 4.189095 3.787946 16 C 3.863251 4.161779 3.770304 2.859876 2.226134 17 H 4.573479 4.574031 3.875877 2.846210 2.678621 18 C 4.378063 5.064319 4.875135 3.883613 2.791235 19 H 5.284670 5.969937 5.662915 4.490977 3.409794 20 C 2.859857 3.770287 4.161770 3.863248 2.866485 21 H 2.846174 3.875842 4.574006 4.573464 3.656551 22 C 3.883594 4.875123 5.064318 4.378069 3.125026 23 H 4.490953 5.662897 5.969931 5.284673 3.921416 6 7 8 9 10 6 C 0.000000 7 H 3.498218 0.000000 8 H 3.972779 2.512134 0.000000 9 H 2.168063 4.995546 4.322002 0.000000 10 H 1.083851 4.322003 4.995546 2.498184 0.000000 11 O 3.637259 4.486089 2.580836 2.598820 4.488137 12 O 2.380202 2.580838 4.486090 4.488138 2.598821 13 C 2.720853 4.285057 4.285062 3.454002 3.453995 14 H 2.774436 3.376460 3.376461 3.711603 3.711603 15 H 3.787946 5.057896 5.057903 4.436883 4.436875 16 C 2.866488 5.119192 4.516804 2.532884 3.491112 17 H 3.656561 5.521069 4.410730 2.842777 4.364380 18 C 3.125025 6.036530 5.738003 2.731140 3.309776 19 H 3.921416 6.983672 6.488094 3.002797 3.956767 20 C 2.226129 4.516785 5.119184 3.491119 2.532873 21 H 2.678607 4.410691 5.521046 4.364379 2.842760 22 C 2.791228 5.737987 6.036531 3.309790 2.731119 23 H 3.409783 6.488073 6.983668 3.956780 3.002771 11 12 13 14 15 11 O 0.000000 12 O 5.359698 0.000000 13 C 4.022753 4.022745 0.000000 14 H 3.687374 3.687376 1.089615 0.000000 15 H 4.868324 4.868311 1.102567 1.768346 0.000000 16 C 3.339208 4.851246 1.508976 2.219375 2.126655 17 H 2.922193 5.662775 2.295262 2.712972 2.705041 18 C 4.388556 5.172892 2.335384 3.297495 2.770477 19 H 4.779201 6.089730 3.381879 4.313514 3.728481 20 C 4.851247 3.339185 1.508974 2.219373 2.126653 21 H 5.662765 2.922149 2.295261 2.712969 2.705044 22 C 5.172905 4.388528 2.335385 3.297495 2.770478 23 H 6.089741 4.779165 3.381879 4.313513 3.728482 16 17 18 19 20 16 C 0.000000 17 H 1.084575 0.000000 18 C 1.405959 2.210445 0.000000 19 H 2.215989 2.655307 1.084925 0.000000 20 C 2.310645 3.364449 2.282520 3.324384 0.000000 21 H 3.364450 4.389778 3.320916 4.326341 1.084576 22 C 2.282521 3.320916 1.399254 2.212649 1.405958 23 H 3.324385 4.326341 2.212648 2.657667 2.215988 21 22 23 21 H 0.000000 22 C 2.210445 0.000000 23 H 2.655308 1.084925 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196463 1.459742 -0.249314 2 6 0 -2.191355 0.671957 0.533224 3 6 0 -2.191367 -0.671929 0.533223 4 6 0 -1.196487 -1.459730 -0.249313 5 6 0 -0.110356 -0.705670 -0.919466 6 6 0 -0.110349 0.705661 -0.919469 7 1 0 -2.930725 1.256086 1.075535 8 1 0 -2.930747 -1.256048 1.075533 9 1 0 0.352663 -1.249100 -1.734960 10 1 0 0.352686 1.249084 -1.734959 11 8 0 -1.304604 -2.679842 -0.334851 12 8 0 -1.304559 2.679856 -0.334851 13 6 0 1.154478 -0.000008 1.383852 14 1 0 0.129300 -0.000007 1.753001 15 1 0 1.823285 -0.000008 2.260409 16 6 0 1.547637 -1.155332 0.496350 17 1 0 1.366352 -2.194898 0.746831 18 6 0 2.611657 -0.699635 -0.301725 19 1 0 3.242008 -1.328842 -0.921256 20 6 0 1.547638 1.155313 0.496350 21 1 0 1.366345 2.194880 0.746825 22 6 0 2.611656 0.699619 -0.301727 23 1 0 3.242006 1.328825 -0.921259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239595 0.8867607 0.5915310 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|HP814|01-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connect ivity gfprint integral=grid=ultrafine pop=full||TS at the B3LYP/6-31G| |0,1|C,1.196463,-1.459742,-0.249314|C,2.191355,-0.671957,0.533224|C,2. 191367,0.671929,0.533223|C,1.196487,1.45973,-0.249313|C,0.110356,0.705 67,-0.919466|C,0.110349,-0.705661,-0.919469|H,2.930725,-1.256087,1.075 535|H,2.930747,1.256047,1.075533|H,-0.352663,1.2491,-1.73496|H,-0.3526 86,-1.249084,-1.734959|O,1.304605,2.679842,-0.334851|O,1.304559,-2.679 856,-0.334851|C,-1.154478,0.000008,1.383852|H,-0.1293,0.000007,1.75300 1|H,-1.823285,0.000008,2.260409|C,-1.547637,1.155332,0.49635|H,-1.3663 51,2.194898,0.746831|C,-2.611657,0.699636,-0.301725|H,-3.242008,1.3288 43,-0.921256|C,-1.547638,-1.155313,0.49635|H,-1.366345,-2.19488,0.7468 25|C,-2.611656,-0.699618,-0.301727|H,-3.242006,-1.328824,-0.921259||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-575.5265349|RMSD=6.907e-009|RMSF= 3.700e-006|Dipole=-0.9878037,0.0000032,0.4583022|Polar=0.,0.,0.,0.,0., 0.|Quadrupole=5.736589,-10.4189445,4.6823554,-0.0001423,3.3826466,-0.0 000093|PG=C01 [X(C11H10O2)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 16 minutes 8.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 17:52:25 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\EXO\TS AT THE B3LYP.chk" --------------------- TS at the B3LYP/6-31G --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.196463,-1.459742,-0.249314 C,0,2.191355,-0.671957,0.533224 C,0,2.191367,0.671929,0.533223 C,0,1.196487,1.45973,-0.249313 C,0,0.110356,0.70567,-0.919466 C,0,0.110349,-0.705661,-0.919469 H,0,2.930725,-1.256087,1.075535 H,0,2.930747,1.256047,1.075533 H,0,-0.352663,1.2491,-1.73496 H,0,-0.352686,-1.249084,-1.734959 O,0,1.304605,2.679842,-0.334851 O,0,1.304559,-2.679856,-0.334851 C,0,-1.154478,0.000008,1.383852 H,0,-0.1293,0.000007,1.753001 H,0,-1.823285,0.000008,2.260409 C,0,-1.547637,1.155332,0.49635 H,0,-1.366351,2.194898,0.746831 C,0,-2.611657,0.699636,-0.301725 H,0,-3.242008,1.328843,-0.921256 C,0,-1.547638,-1.155313,0.49635 H,0,-1.366345,-2.19488,0.746825 C,0,-2.611656,-0.699618,-0.301727 H,0,-3.242006,-1.328824,-0.921259 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4824 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3439 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4909 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4824 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4113 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.2261 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.2261 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.509 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.509 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.406 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3993 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0846 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.406 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2211 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1903 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 122.5813 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8975 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 115.5781 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 122.4986 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8975 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 122.4987 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 115.5781 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2213 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.1902 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 122.5813 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5768 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 113.4601 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 98.9418 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 120.0916 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 101.6534 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 93.387 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.5772 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.4602 calculate D2E/DX2 analytically ! ! A21 A(1,6,20) 98.9411 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 120.0917 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 101.6534 calculate D2E/DX2 analytically ! ! A24 A(10,6,20) 93.3866 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.5403 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 116.3848 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 116.3848 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.0316 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 108.0316 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.9269 calculate D2E/DX2 analytically ! ! A31 A(5,16,13) 91.453 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 102.4743 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 97.8837 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.6748 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.4321 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.6289 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1607 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.9121 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4473 calculate D2E/DX2 analytically ! ! A40 A(6,20,13) 91.4533 calculate D2E/DX2 analytically ! ! A41 A(6,20,21) 102.4737 calculate D2E/DX2 analytically ! ! A42 A(6,20,22) 97.8836 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.6749 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4323 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.629 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.9121 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4473 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.1607 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.3039 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 175.4991 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 172.743 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -5.4541 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 6.2157 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 159.2489 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -103.0811 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) -172.8065 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,10) -19.7733 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,20) 77.8967 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -178.0717 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 178.0719 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 6.3038 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -172.743 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -175.499 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) 5.4542 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -6.2163 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) -159.2484 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,16) 103.0808 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,6) 172.806 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,9) 19.7738 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,16) -77.8969 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) -151.2628 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,20) 107.8297 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,1) 151.2625 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,10) -0.0008 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,20) -100.9083 calculate D2E/DX2 analytically ! ! D31 D(16,5,6,1) -107.8295 calculate D2E/DX2 analytically ! ! D32 D(16,5,6,10) 100.9073 calculate D2E/DX2 analytically ! ! D33 D(16,5,6,20) -0.0003 calculate D2E/DX2 analytically ! ! D34 D(4,5,16,13) -85.8614 calculate D2E/DX2 analytically ! ! D35 D(4,5,16,17) 39.1458 calculate D2E/DX2 analytically ! ! D36 D(4,5,16,18) 167.3295 calculate D2E/DX2 analytically ! ! D37 D(6,5,16,13) 38.0727 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) 163.0799 calculate D2E/DX2 analytically ! ! D39 D(6,5,16,18) -68.7363 calculate D2E/DX2 analytically ! ! D40 D(9,5,16,13) 159.7436 calculate D2E/DX2 analytically ! ! D41 D(9,5,16,17) -75.2492 calculate D2E/DX2 analytically ! ! D42 D(9,5,16,18) 52.9345 calculate D2E/DX2 analytically ! ! D43 D(1,6,20,13) 85.8621 calculate D2E/DX2 analytically ! ! D44 D(1,6,20,21) -39.1451 calculate D2E/DX2 analytically ! ! D45 D(1,6,20,22) -167.3287 calculate D2E/DX2 analytically ! ! D46 D(5,6,20,13) -38.0722 calculate D2E/DX2 analytically ! ! D47 D(5,6,20,21) -163.0794 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,22) 68.737 calculate D2E/DX2 analytically ! ! D49 D(10,6,20,13) -159.743 calculate D2E/DX2 analytically ! ! D50 D(10,6,20,21) 75.2498 calculate D2E/DX2 analytically ! ! D51 D(10,6,20,22) -52.9337 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,5) 56.3265 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -49.7273 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 154.9842 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,5) 177.343 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.2892 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -83.9993 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,5) -69.8611 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -175.915 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.7966 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,6) -56.3265 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 49.7267 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -154.9842 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,6) -177.343 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.2898 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 83.9993 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,6) 69.8611 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 175.9144 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.7965 calculate D2E/DX2 analytically ! ! D70 D(5,16,18,19) -97.6432 calculate D2E/DX2 analytically ! ! D71 D(5,16,18,22) 74.7519 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 168.4848 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -19.1202 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 13.4963 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -174.1087 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0002 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -172.3679 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 172.368 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,18) -74.7524 calculate D2E/DX2 analytically ! ! D81 D(6,20,22,23) 97.6428 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 19.1199 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -168.4849 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 174.1092 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -13.4956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196463 -1.459742 -0.249314 2 6 0 2.191355 -0.671957 0.533224 3 6 0 2.191367 0.671929 0.533223 4 6 0 1.196487 1.459730 -0.249313 5 6 0 0.110356 0.705670 -0.919466 6 6 0 0.110349 -0.705661 -0.919469 7 1 0 2.930725 -1.256087 1.075535 8 1 0 2.930747 1.256047 1.075533 9 1 0 -0.352663 1.249100 -1.734960 10 1 0 -0.352686 -1.249084 -1.734959 11 8 0 1.304605 2.679842 -0.334851 12 8 0 1.304559 -2.679856 -0.334851 13 6 0 -1.154478 0.000008 1.383852 14 1 0 -0.129300 0.000007 1.753001 15 1 0 -1.823285 0.000008 2.260409 16 6 0 -1.547637 1.155332 0.496350 17 1 0 -1.366351 2.194898 0.746831 18 6 0 -2.611657 0.699636 -0.301725 19 1 0 -3.242008 1.328843 -0.921256 20 6 0 -1.547638 -1.155313 0.496350 21 1 0 -1.366345 -2.194880 0.746825 22 6 0 -2.611656 -0.699618 -0.301727 23 1 0 -3.242006 -1.328824 -0.921259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490899 0.000000 3 C 2.479157 1.343886 0.000000 4 C 2.919472 2.479156 1.490899 0.000000 5 C 2.513512 2.887684 2.538119 1.482360 0.000000 6 C 1.482359 2.538117 2.887681 2.513508 1.411331 7 H 2.191886 1.087188 2.134947 3.484030 3.972783 8 H 3.484031 2.134947 1.087188 2.191885 3.498220 9 H 3.456119 3.912435 3.456858 2.156705 1.083851 10 H 2.156706 3.456859 3.912435 3.456118 2.168064 11 O 4.141880 3.574134 2.360427 1.227876 2.380202 12 O 1.227876 2.360428 3.574135 4.141880 3.637263 13 C 3.213258 3.517059 3.517062 3.213262 2.720852 14 H 2.810299 2.706443 2.706443 2.810296 2.774432 15 H 4.189088 4.421769 4.421773 4.189095 3.787946 16 C 3.863251 4.161779 3.770304 2.859876 2.226134 17 H 4.573479 4.574031 3.875877 2.846210 2.678621 18 C 4.378063 5.064319 4.875135 3.883613 2.791235 19 H 5.284670 5.969937 5.662915 4.490977 3.409794 20 C 2.859857 3.770287 4.161770 3.863248 2.866485 21 H 2.846174 3.875842 4.574006 4.573464 3.656551 22 C 3.883594 4.875123 5.064318 4.378069 3.125026 23 H 4.490953 5.662897 5.969931 5.284673 3.921416 6 7 8 9 10 6 C 0.000000 7 H 3.498218 0.000000 8 H 3.972779 2.512134 0.000000 9 H 2.168063 4.995546 4.322002 0.000000 10 H 1.083851 4.322003 4.995546 2.498184 0.000000 11 O 3.637259 4.486089 2.580836 2.598820 4.488137 12 O 2.380202 2.580838 4.486090 4.488138 2.598821 13 C 2.720853 4.285057 4.285062 3.454002 3.453995 14 H 2.774436 3.376460 3.376461 3.711603 3.711603 15 H 3.787946 5.057896 5.057903 4.436883 4.436875 16 C 2.866488 5.119192 4.516804 2.532884 3.491112 17 H 3.656561 5.521069 4.410730 2.842777 4.364380 18 C 3.125025 6.036530 5.738003 2.731140 3.309776 19 H 3.921416 6.983672 6.488094 3.002797 3.956767 20 C 2.226129 4.516785 5.119184 3.491119 2.532873 21 H 2.678607 4.410691 5.521046 4.364379 2.842760 22 C 2.791228 5.737987 6.036531 3.309790 2.731119 23 H 3.409783 6.488073 6.983668 3.956780 3.002771 11 12 13 14 15 11 O 0.000000 12 O 5.359698 0.000000 13 C 4.022753 4.022745 0.000000 14 H 3.687374 3.687376 1.089615 0.000000 15 H 4.868324 4.868311 1.102567 1.768346 0.000000 16 C 3.339208 4.851246 1.508976 2.219375 2.126655 17 H 2.922193 5.662775 2.295262 2.712972 2.705041 18 C 4.388556 5.172892 2.335384 3.297495 2.770477 19 H 4.779201 6.089730 3.381879 4.313514 3.728481 20 C 4.851247 3.339185 1.508974 2.219373 2.126653 21 H 5.662765 2.922149 2.295261 2.712969 2.705044 22 C 5.172905 4.388528 2.335385 3.297495 2.770478 23 H 6.089741 4.779165 3.381879 4.313513 3.728482 16 17 18 19 20 16 C 0.000000 17 H 1.084575 0.000000 18 C 1.405959 2.210445 0.000000 19 H 2.215989 2.655307 1.084925 0.000000 20 C 2.310645 3.364449 2.282520 3.324384 0.000000 21 H 3.364450 4.389778 3.320916 4.326341 1.084576 22 C 2.282521 3.320916 1.399254 2.212649 1.405958 23 H 3.324385 4.326341 2.212648 2.657667 2.215988 21 22 23 21 H 0.000000 22 C 2.210445 0.000000 23 H 2.655308 1.084925 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196463 1.459742 -0.249314 2 6 0 -2.191355 0.671957 0.533224 3 6 0 -2.191367 -0.671929 0.533223 4 6 0 -1.196487 -1.459730 -0.249313 5 6 0 -0.110356 -0.705670 -0.919466 6 6 0 -0.110349 0.705661 -0.919469 7 1 0 -2.930725 1.256086 1.075535 8 1 0 -2.930747 -1.256048 1.075533 9 1 0 0.352663 -1.249100 -1.734960 10 1 0 0.352686 1.249084 -1.734959 11 8 0 -1.304604 -2.679842 -0.334851 12 8 0 -1.304559 2.679856 -0.334851 13 6 0 1.154478 -0.000008 1.383852 14 1 0 0.129300 -0.000007 1.753001 15 1 0 1.823285 -0.000008 2.260409 16 6 0 1.547637 -1.155332 0.496350 17 1 0 1.366352 -2.194898 0.746831 18 6 0 2.611657 -0.699635 -0.301725 19 1 0 3.242008 -1.328842 -0.921256 20 6 0 1.547638 1.155313 0.496350 21 1 0 1.366345 2.194880 0.746825 22 6 0 2.611656 0.699619 -0.301727 23 1 0 3.242006 1.328825 -0.921259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239595 0.8867607 0.5915310 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.260987849901 2.758512133367 -0.471135057851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.260987849901 2.758512133367 -0.471135057851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.260987849901 2.758512133367 -0.471135057851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.260987849901 2.758512133367 -0.471135057851 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.141060951380 1.269813839869 1.007647450725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.141060951380 1.269813839869 1.007647450725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.141060951380 1.269813839869 1.007647450725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.141060951380 1.269813839869 1.007647450725 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.141083098718 -1.269762653955 1.007645560999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.141083098718 -1.269762653955 1.007645560999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.141083098718 -1.269762653955 1.007645560999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.141083098718 -1.269762653955 1.007645560999 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.261032053306 -2.758490399271 -0.471133168125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.261032053306 -2.758490399271 -0.471133168125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.261032053306 -2.758490399271 -0.471133168125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.261032053306 -2.758490399271 -0.471133168125 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.208542215904 -1.333523083664 -1.737538805257 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.208542215904 -1.333523083664 -1.737538805257 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.208542215904 -1.333523083664 -1.737538805257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.208542215904 -1.333523083664 -1.737538805257 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.208529543765 1.333505989190 -1.737544474435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.208529543765 1.333505989190 -1.737544474435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.208529543765 1.333505989190 -1.737544474435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.208529543765 1.333505989190 -1.737544474435 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.538267992349 2.373659274623 2.032466719576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.538267992349 2.373659274623 2.032466719576 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.538308576758 -2.373585994496 2.032462940124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.538308576758 -2.373585994496 2.032462940124 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.666437102483 -2.360456773668 -3.278599128268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.666437102483 -2.360456773668 -3.278599128268 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.666479582114 2.360426815897 -3.278597238542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.666479582114 2.360426815897 -3.278597238542 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.465344982722 -5.064167973307 -0.632776562080 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.465344982722 -5.064167973307 -0.632776562080 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.465344982722 -5.064167973307 -0.632776562080 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.465344982722 -5.064167973307 -0.632776562080 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.465260166582 5.064193401686 -0.632776562080 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.465260166582 5.064193401686 -0.632776562080 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.465260166582 5.064193401686 -0.632776562080 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.465260166582 5.064193401686 -0.632776562080 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.181647369688 -0.000014663043 2.615101411689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.181647369688 -0.000014663043 2.615101411689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.181647369688 -0.000014663043 2.615101411689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.181647369688 -0.000014663043 2.615101411689 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 0.244341712228 -0.000013177150 3.312691923918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 0.244341712228 -0.000013177150 3.312691923918 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 3.445509435444 -0.000014399591 4.271554081553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 3.445509435444 -0.000014399591 4.271554081553 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 2.924610661466 -2.183260462922 0.937965689301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 2.924610661466 -2.183260462922 0.937965689301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 2.924610661466 -2.183260462922 0.937965689301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 2.924610661466 -2.183260462922 0.937965689301 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 2.582030179239 -4.147755571393 1.411306180792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 2.582030179239 -4.147755571393 1.411306180792 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 4.935316881873 -1.322119403938 -0.570177494202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 56 SP 3 bf 166 - 169 4.935316881873 -1.322119403938 -0.570177494202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 57 SP 1 bf 170 - 173 4.935316881873 -1.322119403938 -0.570177494202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 4.935316881873 -1.322119403938 -0.570177494202 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 6.126507887318 -2.511148066528 -1.740921415035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 6.126507887318 -2.511148066528 -1.740921415035 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 2.924611640995 2.183225777399 0.937965689301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 2.924611640995 2.183225777399 0.937965689301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 2.924611640995 2.183225777399 0.937965689301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 2.924611640995 2.183225777399 0.937965689301 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 2.582017111686 4.147722632771 1.411294842435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 2.582017111686 4.147722632771 1.411294842435 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 4.935314440961 1.322087446406 -0.570181273654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 4.935314440961 1.322087446406 -0.570181273654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 4.935314440961 1.322087446406 -0.570181273654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 4.935314440961 1.322087446406 -0.570181273654 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 6.126503060972 2.511114715879 -1.740927084213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 6.126503060972 2.511114715879 -1.740927084213 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5011660678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\EXO\TS AT THE B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534893 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.32D-11 6.10D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.66D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20897 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88725 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48630 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37270 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12823 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17006 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19215 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29980 0.32264 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82480 0.82489 0.82716 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89340 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93184 0.94844 0.98571 1.01500 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05893 1.06136 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16924 1.20942 Alpha virt. eigenvalues -- 1.22201 1.22416 1.23077 1.27285 1.32112 Alpha virt. eigenvalues -- 1.32562 1.39183 1.40226 1.40936 1.43477 Alpha virt. eigenvalues -- 1.44658 1.46107 1.47068 1.51419 1.52261 Alpha virt. eigenvalues -- 1.58382 1.63784 1.64470 1.66248 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89140 1.89570 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95697 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03350 2.05074 2.06064 2.07008 2.07442 Alpha virt. eigenvalues -- 2.09048 2.11483 2.13015 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22719 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37547 2.37589 2.40383 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62376 2.63840 2.66181 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71290 2.76348 2.84391 2.92097 Alpha virt. eigenvalues -- 2.95086 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03095 4.03775 4.10316 4.16793 Alpha virt. eigenvalues -- 4.22067 4.31874 4.35932 4.36358 4.46113 Alpha virt. eigenvalues -- 4.52092 4.63747 4.64169 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 1 1 C 1S -0.00006 -0.00002 0.71054 0.69373 -0.00002 2 2S 0.00010 0.00026 0.03564 0.03431 -0.00002 3 2PX 0.00002 0.00000 0.00001 0.00001 0.00018 4 2PY 0.00005 0.00002 0.00035 0.00042 -0.00009 5 2PZ 0.00001 0.00001 0.00001 0.00005 0.00000 6 3S -0.00092 -0.00176 -0.01287 -0.00826 0.00061 7 3PX 0.00050 0.00047 -0.00114 -0.00094 0.00111 8 3PY -0.00544 -0.00352 0.00961 0.00475 -0.00156 9 3PZ 0.00034 0.00009 -0.00065 -0.00023 -0.00025 10 4XX -0.00005 -0.00003 -0.00651 -0.00645 0.00016 11 4YY -0.00075 -0.00060 -0.00568 -0.00574 0.00010 12 4ZZ -0.00011 -0.00004 -0.00648 -0.00649 0.00003 13 4XY 0.00007 0.00006 -0.00009 -0.00009 -0.00005 14 4XZ -0.00005 0.00000 -0.00001 -0.00009 0.00001 15 4YZ 0.00004 0.00004 -0.00006 -0.00008 -0.00004 16 2 C 1S 0.00001 0.00002 0.00141 0.00145 -0.00010 17 2S 0.00013 0.00014 -0.00042 -0.00023 -0.00005 18 2PX -0.00002 0.00002 -0.00013 -0.00015 -0.00003 19 2PY 0.00003 -0.00010 -0.00012 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0.00013 40 4XX 0.00003 0.00000 0.00022 -0.00020 0.00003 41 4YY 0.00009 -0.00003 0.00029 -0.00021 0.00003 42 4ZZ 0.00001 0.00003 0.00026 -0.00023 0.00004 43 4XY -0.00002 0.00000 -0.00014 0.00011 -0.00001 44 4XZ -0.00002 0.00005 -0.00005 0.00002 0.00000 45 4YZ 0.00002 0.00000 0.00013 -0.00012 -0.00001 46 4 C 1S 0.00006 -0.00002 -0.69385 0.71043 0.00002 47 2S -0.00008 0.00026 -0.03482 0.03515 0.00002 48 2PX -0.00002 0.00001 -0.00001 0.00001 -0.00018 49 2PY 0.00005 -0.00002 0.00034 -0.00042 -0.00009 50 2PZ -0.00001 0.00001 -0.00001 0.00005 0.00000 51 3S 0.00081 -0.00181 0.01267 -0.00856 -0.00061 52 3PX -0.00047 0.00050 0.00111 -0.00097 -0.00111 53 3PY -0.00521 0.00386 0.00949 -0.00498 -0.00156 54 3PZ -0.00034 0.00011 0.00065 -0.00025 0.00025 55 4XX 0.00005 -0.00004 0.00635 -0.00660 -0.00016 56 4YY 0.00071 -0.00065 0.00555 -0.00588 -0.00010 57 4ZZ 0.00011 -0.00005 0.00632 -0.00664 -0.00003 58 4XY 0.00006 -0.00006 -0.00009 0.00009 -0.00005 59 4XZ 0.00005 0.00000 0.00000 -0.00009 -0.00001 60 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H 1S 0.52646 198 2S 0.30579 199 22 C 1S 1.99202 200 2S 0.71244 201 2PX 0.66171 202 2PY 0.75218 203 2PZ 0.65503 204 3S 0.51497 205 3PX 0.26482 206 3PY 0.20136 207 3PZ 0.32593 208 4XX -0.00670 209 4YY 0.00277 210 4ZZ -0.01066 211 4XY 0.00965 212 4XZ 0.00627 213 4YZ 0.00894 214 23 H 1S 0.52923 215 2S 0.32574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407490 0.372384 -0.015876 -0.018526 -0.006523 0.350936 2 C 0.372384 5.250429 0.415612 -0.015875 -0.001136 -0.109487 3 C -0.015876 0.415612 5.250428 0.372384 -0.109487 -0.001136 4 C -0.018526 -0.015875 0.372384 4.407490 0.350936 -0.006523 5 C -0.006523 -0.001136 -0.109487 0.350936 5.421753 0.303542 6 C 0.350936 -0.109487 -0.001136 -0.006523 0.303542 5.421756 7 H -0.031637 0.342214 -0.034470 0.003337 -0.000714 0.006805 8 H 0.003337 -0.034471 0.342214 -0.031637 0.006805 -0.000714 9 H 0.002515 -0.000556 0.006352 -0.031534 0.351081 -0.030754 10 H -0.031534 0.006352 -0.000556 0.002515 -0.030754 0.351080 11 O -0.000067 0.005980 -0.066247 0.509307 -0.073559 0.005181 12 O 0.509306 -0.066248 0.005980 -0.000067 0.005181 -0.073560 13 C -0.005192 -0.003433 -0.003433 -0.005192 -0.012468 -0.012469 14 H -0.000044 0.008237 0.008237 -0.000044 -0.004804 -0.004804 15 H 0.000066 -0.000002 -0.000002 0.000066 0.003331 0.003331 16 C 0.000200 -0.000596 -0.000192 -0.002308 0.100203 -0.031489 17 H 0.000022 -0.000072 0.000270 0.000712 -0.018323 0.001405 18 C 0.000426 -0.000022 0.000027 0.000364 -0.007264 -0.024389 19 H 0.000006 0.000000 0.000002 -0.000049 -0.000247 -0.000167 20 C -0.002308 -0.000193 -0.000596 0.000200 -0.031489 0.100203 21 H 0.000712 0.000270 -0.000072 0.000022 0.001405 -0.018324 22 C 0.000363 0.000027 -0.000022 0.000426 -0.024389 -0.007264 23 H -0.000049 0.000002 0.000000 0.000006 -0.000167 -0.000247 7 8 9 10 11 12 1 C -0.031637 0.003337 0.002515 -0.031534 -0.000067 0.509306 2 C 0.342214 -0.034471 -0.000556 0.006352 0.005980 -0.066248 3 C -0.034470 0.342214 0.006352 -0.000556 -0.066247 0.005980 4 C 0.003337 -0.031637 -0.031534 0.002515 0.509307 -0.000067 5 C -0.000714 0.006805 0.351081 -0.030754 -0.073559 0.005181 6 C 0.006805 -0.000714 -0.030754 0.351080 0.005181 -0.073560 7 H 0.557602 -0.006676 0.000016 -0.000153 -0.000069 0.001936 8 H -0.006676 0.557602 -0.000153 0.000016 0.001936 -0.000069 9 H 0.000016 -0.000153 0.553880 -0.006311 0.001894 -0.000054 10 H -0.000153 0.000016 -0.006311 0.553881 -0.000054 0.001894 11 O -0.000069 0.001936 0.001894 -0.000054 8.105481 0.000000 12 O 0.001936 -0.000069 -0.000054 0.001894 0.000000 8.105483 13 C 0.000007 0.000007 0.001301 0.001301 -0.000165 -0.000165 14 H 0.000023 0.000023 0.000173 0.000173 -0.000123 -0.000123 15 H -0.000001 -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 16 C 0.000003 -0.000003 -0.010125 0.000950 -0.004465 0.000015 17 H 0.000001 -0.000011 0.000400 -0.000059 0.005247 0.000000 18 C 0.000001 0.000000 -0.003049 -0.000266 0.000081 -0.000001 19 H 0.000000 0.000000 0.001006 -0.000030 0.000001 0.000000 20 C -0.000003 0.000003 0.000950 -0.010125 0.000015 -0.004465 21 H -0.000011 0.000001 -0.000059 0.000400 0.000000 0.005248 22 C 0.000000 0.000001 -0.000266 -0.003049 -0.000001 0.000081 23 H 0.000000 0.000000 -0.000030 0.001006 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005192 -0.000044 0.000066 0.000200 0.000022 0.000426 2 C -0.003433 0.008237 -0.000002 -0.000596 -0.000072 -0.000022 3 C -0.003433 0.008237 -0.000002 -0.000192 0.000270 0.000027 4 C -0.005192 -0.000044 0.000066 -0.002308 0.000712 0.000364 5 C -0.012468 -0.004804 0.003331 0.100203 -0.018323 -0.007264 6 C -0.012469 -0.004804 0.003331 -0.031489 0.001405 -0.024389 7 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 8 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 9 H 0.001301 0.000173 -0.000033 -0.010125 0.000400 -0.003049 10 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000266 11 O -0.000165 -0.000123 -0.000012 -0.004465 0.005247 0.000081 12 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 13 C 5.114964 0.361443 0.350665 0.366938 -0.040171 -0.070151 14 H 0.361443 0.554289 -0.029100 -0.033227 -0.001116 0.005172 15 H 0.350665 -0.029100 0.552825 -0.029553 -0.000433 -0.001910 16 C 0.366938 -0.033227 -0.029553 5.067119 0.363843 0.520123 17 H -0.040171 -0.001116 -0.000433 0.363843 0.550631 -0.038371 18 C -0.070151 0.005172 -0.001910 0.520123 -0.038371 4.897215 19 H 0.006413 -0.000116 -0.000173 -0.049467 -0.003472 0.369829 20 C 0.366938 -0.033227 -0.029553 -0.073435 0.005234 -0.050010 21 H -0.040171 -0.001116 -0.000433 0.005234 -0.000127 0.006748 22 C -0.070151 0.005172 -0.001910 -0.050010 0.006748 0.533642 23 H 0.006413 -0.000116 -0.000173 0.006183 -0.000106 -0.047481 19 20 21 22 23 1 C 0.000006 -0.002308 0.000712 0.000363 -0.000049 2 C 0.000000 -0.000193 0.000270 0.000027 0.000002 3 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 4 C -0.000049 0.000200 0.000022 0.000426 0.000006 5 C -0.000247 -0.031489 0.001405 -0.024389 -0.000167 6 C -0.000167 0.100203 -0.018324 -0.007264 -0.000247 7 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 8 H 0.000000 0.000003 0.000001 0.000001 0.000000 9 H 0.001006 0.000950 -0.000059 -0.000266 -0.000030 10 H -0.000030 -0.010125 0.000400 -0.003049 0.001006 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004465 0.005248 0.000081 0.000001 13 C 0.006413 0.366938 -0.040171 -0.070151 0.006413 14 H -0.000116 -0.033227 -0.001116 0.005172 -0.000116 15 H -0.000173 -0.029553 -0.000433 -0.001910 -0.000173 16 C -0.049467 -0.073435 0.005234 -0.050010 0.006183 17 H -0.003472 0.005234 -0.000127 0.006748 -0.000106 18 C 0.369829 -0.050010 0.006748 0.533642 -0.047481 19 H 0.576060 0.006183 -0.000106 -0.047481 -0.003230 20 C 0.006183 5.067121 0.363843 0.520123 -0.049467 21 H -0.000106 0.363843 0.550630 -0.038370 -0.003472 22 C -0.047481 0.520123 -0.038370 4.897214 0.369829 23 H -0.003230 -0.049467 -0.003472 0.369829 0.576060 Mulliken charges: 1 1 C 0.463991 2 C -0.169415 3 C -0.169415 4 C 0.463989 5 C -0.222913 6 C -0.222914 7 H 0.161790 8 H 0.161791 9 H 0.163355 10 H 0.163355 11 O -0.490361 12 O -0.490362 13 C -0.313229 14 H 0.165019 15 H 0.183052 16 C -0.145941 17 H 0.167748 18 C -0.090713 19 H 0.145039 20 C -0.145941 21 H 0.167749 22 C -0.090713 23 H 0.145039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463991 2 C -0.007625 3 C -0.007624 4 C 0.463989 5 C -0.059559 6 C -0.059559 11 O -0.490361 12 O -0.490362 13 C 0.034842 16 C 0.021807 18 C 0.054326 20 C 0.021808 22 C 0.054326 APT charges: 1 1 C 0.846226 2 C -0.085537 3 C -0.085537 4 C 0.846224 5 C -0.185459 6 C -0.185463 7 H 0.029585 8 H 0.029586 9 H 0.004372 10 H 0.004373 11 O -0.694007 12 O -0.694007 13 C -0.040726 14 H 0.030720 15 H 0.010306 16 C 0.070452 17 H 0.026066 18 C -0.063388 19 H 0.051540 20 C 0.070450 21 H 0.026068 22 C -0.063386 23 H 0.051541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.846226 2 C -0.055952 3 C -0.055952 4 C 0.846224 5 C -0.181086 6 C -0.181090 11 O -0.694007 12 O -0.694007 13 C 0.000300 16 C 0.096519 18 C -0.011847 20 C 0.096517 22 C -0.011845 Electronic spatial extent (au): = 1993.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5107 Y= 0.0000 Z= 1.1649 Tot= 2.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9508 YY= -90.6806 ZZ= -70.3688 XY= -0.0002 XZ= -4.5498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7159 YY= -14.0138 ZZ= 6.2979 XY= -0.0002 XZ= -4.5498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2792 YYY= -0.0005 ZZZ= -1.8591 XYY= 30.8286 XXY= 0.0005 XXZ= 0.1910 XZZ= -0.3448 YZZ= 0.0000 YYZ= 8.5111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3018 YYYY= -1092.3228 ZZZZ= -303.9682 XXXY= -0.0006 XXXZ= -54.6644 YYYX= -0.0011 YYYZ= 0.0001 ZZZX= 2.3987 ZZZY= 0.0000 XXYY= -393.5396 XXZZ= -261.9373 YYZZ= -198.7467 XXYZ= -0.0001 YYXZ= -16.8238 ZZXY= 0.0001 N-N= 7.675011660678D+02 E-N=-2.873719158670D+03 KE= 5.702133623381D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137345 29.025502 2 O -19.137343 29.027142 3 O -10.278265 15.887670 4 O -10.278256 15.885531 5 O -10.223330 15.889081 6 O -10.223318 15.885950 7 O -10.217009 15.873226 8 O -10.216191 15.886674 9 O -10.208975 15.884107 10 O -10.207982 15.880656 11 O -10.207487 15.891915 12 O -10.206573 15.876058 13 O -10.206033 15.886358 14 O -1.035184 2.601315 15 O -1.033149 2.647633 16 O -0.887255 1.405113 17 O -0.835756 1.605849 18 O -0.768650 1.597241 19 O -0.727940 1.499267 20 O -0.724869 1.554665 21 O -0.687818 1.854463 22 O -0.623589 1.423491 23 O -0.587541 1.453496 24 O -0.574088 1.441324 25 O -0.548062 1.327110 26 O -0.535743 0.979489 27 O -0.491684 1.478209 28 O -0.486295 1.487518 29 O -0.473971 1.137957 30 O -0.469225 1.615783 31 O -0.441793 1.216129 32 O -0.419130 2.109738 33 O -0.409269 1.376845 34 O -0.405320 1.371242 35 O -0.399475 1.748676 36 O -0.394841 1.477333 37 O -0.389560 1.497309 38 O -0.388672 1.571486 39 O -0.381031 1.517726 40 O -0.372703 1.398657 41 O -0.334446 1.092065 42 O -0.287413 1.551054 43 O -0.255985 1.740920 44 O -0.255767 2.381585 45 O -0.250084 1.351000 46 O -0.243505 1.815125 47 V -0.099900 1.794267 48 V -0.036825 1.469414 49 V -0.012993 1.442204 50 V 0.035312 1.907628 51 V 0.067509 1.580799 52 V 0.095223 0.963379 53 V 0.104859 0.998418 54 V 0.128234 1.011413 55 V 0.132381 1.017285 56 V 0.135365 1.663268 57 V 0.151712 1.115874 58 V 0.155902 1.254863 59 V 0.159622 1.248926 60 V 0.170055 1.057810 61 V 0.170791 1.246491 62 V 0.187440 1.899205 63 V 0.192155 1.432265 64 V 0.210974 1.414036 65 V 0.220119 1.581656 66 V 0.253512 1.672586 67 V 0.282480 1.408785 68 V 0.294611 1.808575 69 V 0.299804 1.832735 70 V 0.322637 1.552293 71 V 0.342745 2.134153 72 V 0.363890 1.969333 73 V 0.398552 2.420079 74 V 0.458336 2.345148 75 V 0.466964 1.680414 76 V 0.479566 2.194589 77 V 0.496064 1.896233 78 V 0.519998 2.107544 79 V 0.521273 1.893587 80 V 0.530364 2.093337 81 V 0.536410 1.931700 82 V 0.554660 1.975946 83 V 0.572751 2.173960 84 V 0.578292 2.558645 85 V 0.586704 1.997824 86 V 0.592852 2.126488 87 V 0.610794 2.307587 88 V 0.624698 2.211972 89 V 0.638988 2.296342 90 V 0.652151 2.831856 91 V 0.654997 2.967037 92 V 0.676413 2.511241 93 V 0.679426 2.622617 94 V 0.685104 2.516792 95 V 0.721880 2.428404 96 V 0.739583 2.365782 97 V 0.739805 2.382247 98 V 0.788664 2.931850 99 V 0.797019 2.483854 100 V 0.803452 2.448091 101 V 0.819799 2.613924 102 V 0.824803 2.454384 103 V 0.824893 2.588447 104 V 0.827160 2.776493 105 V 0.834292 2.882074 106 V 0.847996 2.727526 107 V 0.861103 2.534069 108 V 0.881857 2.561891 109 V 0.883978 2.591278 110 V 0.893402 2.607376 111 V 0.910016 2.481052 112 V 0.913870 2.471912 113 V 0.931836 2.568392 114 V 0.948437 2.494635 115 V 0.985707 2.570632 116 V 1.014999 2.353351 117 V 1.025558 2.601101 118 V 1.037874 2.574168 119 V 1.046492 3.228515 120 V 1.058930 2.915252 121 V 1.061358 2.931929 122 V 1.094915 2.505430 123 V 1.115920 3.077570 124 V 1.149298 2.333212 125 V 1.169238 2.297672 126 V 1.209425 2.314052 127 V 1.222010 2.498698 128 V 1.224161 2.391052 129 V 1.230767 2.510116 130 V 1.272853 2.492526 131 V 1.321124 2.705211 132 V 1.325617 2.501642 133 V 1.391834 2.656541 134 V 1.402261 2.563712 135 V 1.409362 2.586607 136 V 1.434769 2.639481 137 V 1.446577 2.641633 138 V 1.461066 2.680102 139 V 1.470676 2.795426 140 V 1.514186 2.726477 141 V 1.522607 2.696346 142 V 1.583820 2.880016 143 V 1.637843 2.893610 144 V 1.644697 2.885353 145 V 1.662482 2.914697 146 V 1.702079 3.201229 147 V 1.770050 2.853068 148 V 1.772055 3.004924 149 V 1.797978 3.077024 150 V 1.827337 3.074139 151 V 1.838564 3.120993 152 V 1.846053 3.179143 153 V 1.876098 3.222093 154 V 1.891397 3.158269 155 V 1.895696 3.456136 156 V 1.897912 3.347350 157 V 1.909431 3.058984 158 V 1.931265 3.222817 159 V 1.956974 3.344068 160 V 1.983255 3.381735 161 V 1.989647 3.805477 162 V 2.033496 3.419553 163 V 2.050742 3.426207 164 V 2.060644 3.638088 165 V 2.070079 3.367267 166 V 2.074422 3.493856 167 V 2.090484 3.487304 168 V 2.114826 3.561628 169 V 2.130148 3.542329 170 V 2.179978 3.670628 171 V 2.188492 3.548196 172 V 2.227190 3.576413 173 V 2.256159 3.601218 174 V 2.256533 3.608642 175 V 2.283200 3.583849 176 V 2.306525 3.768115 177 V 2.324345 3.768608 178 V 2.375468 3.723742 179 V 2.375885 3.778664 180 V 2.403827 3.753237 181 V 2.451565 4.029626 182 V 2.452850 3.831920 183 V 2.524109 4.157463 184 V 2.573125 4.037961 185 V 2.583270 3.993925 186 V 2.593823 3.881858 187 V 2.614058 4.262416 188 V 2.623759 4.571968 189 V 2.638395 4.092556 190 V 2.661810 4.436315 191 V 2.664524 4.202748 192 V 2.690046 4.196220 193 V 2.712905 4.525684 194 V 2.763475 4.506655 195 V 2.843907 4.551296 196 V 2.920971 4.773255 197 V 2.950861 4.473546 198 V 2.964447 4.606645 199 V 2.975267 5.025649 200 V 3.023893 5.012878 201 V 3.183233 4.869202 202 V 3.251689 5.165136 203 V 4.030951 10.142398 204 V 4.037751 10.534652 205 V 4.103158 10.245477 206 V 4.167930 10.228655 207 V 4.220673 10.334478 208 V 4.318736 10.335122 209 V 4.359324 10.541667 210 V 4.363582 10.876740 211 V 4.461126 10.564074 212 V 4.520920 10.462157 213 V 4.637475 10.767428 214 V 4.641690 11.162903 215 V 4.909973 11.636569 Total kinetic energy from orbitals= 5.702133623381D+02 Exact polarizability: 142.216 0.000 138.833 -6.836 0.000 82.110 Approx polarizability: 235.932 0.001 305.296 -1.198 0.000 133.737 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 --- -440.9017 -5.7378 -4.0325 -0.0009 -0.0006 -0.0002 Low frequencies --- 6.1100 79.4354 97.8587 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7910556 12.9927638 25.9615619 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 -- -440.9017 79.4321 97.8585 Red. masses -- 9.8010 4.0491 8.1717 Frc consts -- 1.1225 0.0151 0.0461 IR Inten -- 0.4891 0.2828 12.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 -0.01 0.03 -0.06 -0.01 -0.02 -0.03 2 6 0.02 0.00 -0.02 0.00 0.06 -0.03 0.19 0.00 0.25 3 6 0.02 0.00 -0.02 0.00 0.06 0.03 0.19 0.00 0.25 4 6 0.05 -0.02 0.03 0.01 0.03 0.06 -0.01 0.02 -0.03 5 6 0.32 -0.10 0.31 -0.01 0.00 0.00 0.03 0.00 0.03 6 6 0.32 0.10 0.31 0.01 0.00 0.00 0.03 0.00 0.03 7 1 -0.02 0.00 -0.06 -0.01 0.08 -0.05 0.28 0.00 0.37 8 1 -0.02 0.00 -0.06 0.01 0.08 0.05 0.28 0.00 0.37 9 1 -0.08 0.04 -0.02 -0.08 0.00 -0.04 0.03 0.01 0.02 10 1 -0.08 -0.04 -0.02 0.08 0.00 0.04 0.03 -0.01 0.02 11 8 -0.02 0.00 -0.02 0.03 0.02 0.16 -0.23 0.06 -0.32 12 8 -0.02 0.00 -0.02 -0.03 0.02 -0.16 -0.23 -0.06 -0.32 13 6 -0.03 0.00 0.00 0.00 -0.23 0.00 0.03 0.00 0.06 14 1 0.03 0.00 0.18 0.00 -0.32 0.00 0.04 0.00 0.07 15 1 0.18 0.00 -0.17 0.00 -0.35 0.00 0.04 0.00 0.05 16 6 -0.35 0.05 -0.25 0.04 -0.08 -0.19 0.02 0.00 0.06 17 1 -0.13 0.04 -0.11 0.09 -0.12 -0.34 0.05 0.00 0.07 18 6 0.01 0.06 -0.04 0.03 0.09 -0.11 0.02 0.00 0.05 19 1 0.08 0.02 0.07 0.05 0.22 -0.22 0.02 0.00 0.05 20 6 -0.35 -0.05 -0.25 -0.04 -0.08 0.19 0.02 0.00 0.06 21 1 -0.13 -0.04 -0.11 -0.09 -0.12 0.34 0.05 0.00 0.07 22 6 0.01 -0.06 -0.04 -0.03 0.09 0.11 0.02 0.00 0.05 23 1 0.08 -0.02 0.07 -0.05 0.22 0.22 0.02 0.00 0.05 4 5 6 A A A Frequencies -- 121.3069 157.3279 179.1534 Red. masses -- 5.3207 5.1012 6.4784 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6792 0.2290 3.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.01 0.08 0.01 -0.03 -0.06 0.09 0.05 2 6 0.03 0.03 -0.01 0.19 0.00 0.11 -0.03 0.05 0.03 3 6 -0.03 0.03 0.01 0.19 0.00 0.11 0.03 0.05 -0.03 4 6 -0.08 -0.04 -0.01 0.08 -0.01 -0.03 0.06 0.09 -0.05 5 6 -0.03 -0.12 0.00 -0.03 0.00 -0.17 -0.08 0.13 -0.12 6 6 0.03 -0.12 0.00 -0.03 0.00 -0.17 0.08 0.13 0.12 7 1 0.06 0.07 -0.01 0.29 0.00 0.24 -0.06 0.00 0.04 8 1 -0.06 0.07 0.01 0.29 0.00 0.24 0.06 0.00 -0.04 9 1 -0.01 -0.16 0.04 -0.03 -0.01 -0.17 0.04 0.17 -0.08 10 1 0.01 -0.16 -0.04 -0.03 0.01 -0.17 -0.04 0.17 0.08 11 8 -0.23 -0.03 -0.06 0.12 -0.02 0.05 0.15 0.07 0.05 12 8 0.23 -0.03 0.06 0.12 0.02 0.05 -0.15 0.07 -0.05 13 6 0.00 -0.03 0.00 -0.24 0.00 -0.06 0.00 -0.12 0.00 14 1 0.00 -0.21 0.00 -0.26 0.00 -0.12 0.00 -0.29 0.00 15 1 0.00 0.17 0.00 -0.30 0.00 -0.01 0.00 0.19 0.00 16 6 0.22 0.01 0.06 -0.17 0.00 -0.03 0.23 -0.16 0.19 17 1 0.36 -0.01 0.07 -0.20 0.00 -0.05 0.19 -0.16 0.16 18 6 0.12 0.16 0.02 -0.10 0.00 0.07 0.10 -0.12 0.08 19 1 0.23 0.25 0.04 -0.04 0.00 0.13 0.20 -0.10 0.16 20 6 -0.22 0.01 -0.06 -0.17 0.00 -0.03 -0.23 -0.16 -0.19 21 1 -0.36 -0.01 -0.07 -0.20 0.00 -0.05 -0.19 -0.16 -0.16 22 6 -0.12 0.16 -0.02 -0.10 0.00 0.07 -0.10 -0.12 -0.08 23 1 -0.23 0.25 -0.04 -0.04 0.00 0.13 -0.20 -0.10 -0.16 7 8 9 A A A Frequencies -- 255.6695 278.1199 416.6966 Red. masses -- 3.6633 4.3665 8.9548 Frc consts -- 0.1411 0.1990 0.9161 IR Inten -- 1.5027 0.1548 27.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.11 -0.01 0.11 -0.04 -0.06 0.12 2 6 -0.03 0.00 0.03 0.20 0.01 0.26 -0.20 0.02 0.16 3 6 -0.03 0.00 0.03 -0.20 0.01 -0.26 -0.20 -0.02 0.16 4 6 -0.05 0.01 0.02 -0.11 -0.01 -0.11 -0.04 0.06 0.12 5 6 -0.04 -0.01 -0.03 -0.03 -0.01 -0.01 -0.12 0.05 0.13 6 6 -0.04 0.01 -0.03 0.03 -0.01 0.01 -0.12 -0.05 0.13 7 1 -0.02 0.01 0.04 0.37 0.02 0.46 -0.24 0.04 0.09 8 1 -0.02 -0.01 0.04 -0.37 0.02 -0.46 -0.24 -0.04 0.09 9 1 -0.09 0.00 -0.07 0.00 0.00 -0.01 -0.20 -0.01 0.13 10 1 -0.09 0.00 -0.07 0.00 0.00 0.01 -0.20 0.01 0.13 11 8 -0.08 0.01 0.05 0.04 -0.04 0.09 0.32 0.06 -0.24 12 8 -0.08 -0.01 0.05 -0.04 -0.04 -0.09 0.32 -0.06 -0.24 13 6 -0.09 0.00 -0.17 0.00 0.03 0.00 -0.09 0.00 -0.10 14 1 -0.13 0.00 -0.29 0.00 0.03 0.00 -0.14 0.00 -0.23 15 1 -0.19 0.00 -0.09 0.00 0.02 0.00 -0.22 0.00 0.00 16 6 0.03 0.00 -0.12 -0.01 0.03 0.00 0.00 0.00 -0.05 17 1 0.01 0.00 -0.14 -0.02 0.03 0.00 -0.03 0.00 -0.08 18 6 0.23 0.00 0.12 0.00 0.03 0.00 0.02 -0.01 0.00 19 1 0.42 0.00 0.32 -0.01 0.03 0.00 0.07 0.00 0.05 20 6 0.03 0.00 -0.12 0.01 0.03 0.00 0.00 0.00 -0.05 21 1 0.01 0.00 -0.14 0.02 0.03 0.00 -0.03 0.00 -0.08 22 6 0.23 0.00 0.12 0.00 0.03 0.00 0.02 0.01 0.00 23 1 0.42 0.00 0.32 0.01 0.03 0.00 0.07 0.00 0.05 10 11 12 A A A Frequencies -- 445.6860 448.2360 475.0975 Red. masses -- 5.4047 7.7244 2.2862 Frc consts -- 0.6325 0.9144 0.3040 IR Inten -- 1.5131 1.1760 0.1357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.08 0.07 -0.30 0.03 -0.05 -0.06 -0.05 2 6 0.05 0.08 0.07 -0.07 -0.03 0.03 -0.04 0.00 0.02 3 6 -0.05 0.08 -0.07 -0.07 0.03 0.03 -0.04 0.00 0.02 4 6 0.06 0.05 0.08 0.07 0.30 0.03 -0.05 0.06 -0.05 5 6 0.23 -0.07 0.27 0.17 0.03 -0.08 -0.04 0.01 -0.08 6 6 -0.23 -0.07 -0.27 0.17 -0.03 -0.08 -0.04 -0.01 -0.08 7 1 0.12 0.09 0.15 -0.07 0.17 -0.20 0.05 0.04 0.09 8 1 -0.12 0.09 -0.15 -0.07 -0.17 -0.20 0.05 -0.04 0.09 9 1 0.20 -0.18 0.33 0.09 -0.15 0.00 -0.06 -0.04 -0.07 10 1 -0.20 -0.18 -0.33 0.09 0.15 0.00 -0.06 0.04 -0.07 11 8 0.07 0.07 -0.09 -0.05 0.33 0.07 0.04 0.06 0.01 12 8 -0.07 0.07 0.09 -0.05 -0.33 0.07 0.04 -0.06 0.01 13 6 0.00 -0.08 0.00 -0.11 0.00 -0.05 0.18 0.00 0.10 14 1 0.00 -0.08 0.00 -0.18 0.00 -0.25 0.33 0.00 0.53 15 1 0.00 -0.07 0.00 -0.31 0.00 0.11 0.59 0.00 -0.21 16 6 0.01 -0.06 -0.02 0.03 0.00 0.03 -0.08 0.00 -0.04 17 1 0.09 -0.07 0.03 0.00 0.00 0.01 -0.10 0.00 -0.05 18 6 0.10 -0.03 0.08 -0.05 0.00 -0.04 0.02 0.00 0.07 19 1 0.20 -0.01 0.16 -0.13 0.00 -0.13 0.08 0.01 0.13 20 6 -0.01 -0.06 0.02 0.03 0.00 0.03 -0.08 0.00 -0.04 21 1 -0.09 -0.07 -0.03 0.00 0.00 0.01 -0.10 0.00 -0.05 22 6 -0.10 -0.03 -0.08 -0.05 0.00 -0.04 0.02 0.00 0.07 23 1 -0.20 -0.01 -0.16 -0.13 0.00 -0.13 0.08 -0.01 0.13 13 14 15 A A A Frequencies -- 475.7557 563.1296 589.4444 Red. masses -- 5.0338 2.9117 2.2058 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7307 0.3044 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.15 -0.05 0.01 -0.01 0.13 0.02 0.16 2 6 -0.16 0.03 0.13 -0.01 0.04 0.04 0.04 0.00 -0.01 3 6 0.16 0.03 -0.13 0.01 0.04 -0.04 0.04 0.00 -0.01 4 6 0.17 0.01 -0.15 0.05 0.01 0.01 0.13 -0.02 0.16 5 6 0.19 -0.05 -0.09 0.04 -0.04 0.04 -0.05 0.01 -0.06 6 6 -0.19 -0.05 0.09 -0.04 -0.04 -0.04 -0.05 -0.01 -0.06 7 1 -0.29 -0.22 0.23 0.00 0.02 0.06 -0.34 -0.02 -0.50 8 1 0.29 -0.22 -0.23 0.00 0.02 -0.06 -0.34 0.02 -0.50 9 1 0.30 0.15 -0.17 0.09 -0.08 0.09 -0.15 0.01 -0.12 10 1 -0.30 0.15 0.17 -0.09 -0.08 -0.09 -0.15 -0.01 -0.12 11 8 -0.13 0.02 0.11 0.01 0.01 -0.02 -0.04 0.00 -0.04 12 8 0.13 0.02 -0.11 -0.01 0.01 0.02 -0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 14 1 0.00 0.03 0.00 0.00 -0.11 0.00 0.08 0.00 0.15 15 1 0.00 -0.06 0.00 0.00 0.28 0.00 0.15 0.00 -0.10 16 6 -0.03 0.01 -0.02 0.09 -0.02 0.10 -0.03 -0.01 -0.01 17 1 -0.02 0.01 0.00 0.08 -0.02 0.07 -0.04 -0.01 -0.02 18 6 0.02 -0.01 0.03 -0.15 -0.01 -0.18 -0.02 0.00 0.02 19 1 0.03 -0.02 0.05 -0.38 0.01 -0.43 0.02 0.00 0.06 20 6 0.03 0.01 0.02 -0.09 -0.02 -0.10 -0.03 0.01 -0.01 21 1 0.02 0.01 0.00 -0.08 -0.02 -0.07 -0.04 0.01 -0.02 22 6 -0.02 -0.01 -0.03 0.15 -0.01 0.18 -0.02 0.00 0.02 23 1 -0.03 -0.02 -0.05 0.38 0.01 0.43 0.02 0.00 0.06 16 17 18 A A A Frequencies -- 627.5820 761.1138 772.5318 Red. masses -- 6.0769 3.5193 3.6226 Frc consts -- 1.4102 1.2012 1.2738 IR Inten -- 0.2797 19.4583 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 0.00 0.06 0.00 0.03 -0.12 0.07 2 6 -0.06 0.30 -0.01 -0.12 0.02 0.12 0.00 0.13 -0.05 3 6 0.06 0.30 0.01 -0.12 -0.02 0.12 0.00 0.13 0.05 4 6 -0.01 -0.04 -0.08 0.00 -0.06 0.00 -0.03 -0.12 -0.07 5 6 -0.03 -0.25 -0.14 0.11 -0.05 -0.14 0.07 0.18 0.07 6 6 0.03 -0.25 0.14 0.11 0.05 -0.14 -0.07 0.18 -0.07 7 1 -0.05 0.39 -0.11 -0.23 0.07 -0.06 0.05 0.31 -0.16 8 1 0.05 0.39 0.11 -0.23 -0.07 -0.06 -0.05 0.31 0.16 9 1 -0.07 -0.22 -0.19 -0.02 -0.09 -0.20 0.30 0.34 0.09 10 1 0.07 -0.22 0.19 -0.02 0.09 -0.20 -0.30 0.34 -0.09 11 8 0.15 -0.06 -0.08 0.00 -0.07 -0.01 -0.02 -0.16 0.01 12 8 -0.15 -0.06 0.08 0.00 0.07 -0.01 0.02 -0.16 -0.01 13 6 0.00 0.03 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 14 1 0.00 0.09 0.00 -0.13 0.00 -0.09 0.00 -0.10 0.00 15 1 0.00 -0.11 0.00 -0.24 0.00 0.36 0.00 0.13 0.00 16 6 -0.04 0.02 -0.03 0.00 0.10 -0.01 0.03 0.01 0.01 17 1 0.00 0.03 0.03 -0.04 0.07 -0.16 -0.15 0.01 -0.12 18 6 0.01 0.02 0.03 0.09 0.02 -0.02 0.03 -0.03 -0.01 19 1 0.03 0.01 0.07 -0.23 -0.04 -0.28 -0.01 -0.01 -0.07 20 6 0.04 0.02 0.03 0.00 -0.10 -0.01 -0.03 0.01 -0.01 21 1 0.00 0.03 -0.03 -0.04 -0.07 -0.16 0.15 0.01 0.12 22 6 -0.01 0.02 -0.03 0.09 -0.02 -0.02 -0.03 -0.03 0.01 23 1 -0.03 0.01 -0.07 -0.23 0.04 -0.28 0.01 -0.01 0.07 19 20 21 A A A Frequencies -- 780.4971 795.3887 805.6386 Red. masses -- 2.3161 6.7766 2.3107 Frc consts -- 0.8313 2.5259 0.8837 IR Inten -- 11.5935 0.0383 1.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.27 0.10 0.31 -0.03 0.01 -0.04 2 6 0.09 -0.01 -0.08 -0.07 -0.09 -0.14 0.00 -0.01 0.02 3 6 0.09 0.01 -0.08 0.07 -0.09 0.14 0.00 -0.01 -0.02 4 6 0.00 0.04 0.01 -0.27 0.10 -0.31 0.03 0.01 0.04 5 6 -0.11 0.03 0.07 0.08 -0.09 0.12 -0.03 -0.03 -0.01 6 6 -0.11 -0.03 0.07 -0.08 -0.09 -0.12 0.03 -0.03 0.01 7 1 0.11 -0.06 -0.02 -0.21 -0.15 -0.26 0.00 -0.03 0.05 8 1 0.11 0.06 -0.02 0.21 -0.15 0.26 0.00 -0.03 -0.05 9 1 -0.14 0.07 0.02 0.13 -0.11 0.16 0.00 -0.09 0.04 10 1 -0.14 -0.07 0.02 -0.13 -0.11 -0.16 0.00 -0.09 -0.04 11 8 0.00 0.05 0.00 0.07 0.07 0.07 0.00 0.01 -0.01 12 8 0.00 -0.05 0.00 -0.07 0.07 -0.07 0.00 0.01 0.01 13 6 -0.01 0.00 0.15 0.00 0.01 0.00 0.00 0.09 0.00 14 1 -0.09 0.00 -0.08 0.00 -0.11 0.00 0.00 -0.14 0.00 15 1 -0.19 0.00 0.28 0.00 0.15 0.00 0.00 0.18 0.00 16 6 0.00 0.07 -0.04 0.03 0.01 0.01 0.08 0.09 -0.05 17 1 -0.26 0.04 -0.37 -0.11 0.03 -0.05 -0.49 0.13 -0.30 18 6 0.08 0.00 0.01 0.03 -0.02 -0.03 0.13 -0.11 -0.05 19 1 -0.23 -0.02 -0.28 -0.03 0.02 -0.14 0.05 -0.03 -0.22 20 6 0.00 -0.07 -0.04 -0.03 0.01 -0.01 -0.08 0.09 0.05 21 1 -0.26 -0.04 -0.37 0.11 0.03 0.05 0.49 0.13 0.30 22 6 0.08 0.00 0.01 -0.03 -0.02 0.03 -0.13 -0.11 0.05 23 1 -0.23 0.02 -0.28 0.03 0.02 0.14 -0.05 -0.03 0.22 22 23 24 A A A Frequencies -- 809.9068 845.5937 853.5539 Red. masses -- 1.7051 1.7275 1.4633 Frc consts -- 0.6590 0.7278 0.6281 IR Inten -- 39.6474 4.8510 4.9418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.05 0.01 0.08 2 6 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.06 0.00 -0.07 3 6 0.02 0.00 -0.02 0.02 0.00 -0.01 -0.06 0.00 -0.07 4 6 0.00 0.01 0.00 0.01 0.01 0.00 0.05 -0.01 0.08 5 6 -0.03 -0.01 0.00 -0.03 -0.02 0.01 0.02 -0.01 -0.02 6 6 -0.03 0.01 0.00 0.03 -0.02 -0.01 0.02 0.01 -0.02 7 1 0.04 -0.01 0.01 -0.03 -0.03 0.03 0.29 0.00 0.41 8 1 0.04 0.01 0.01 0.03 -0.03 -0.03 0.29 0.00 0.41 9 1 -0.18 0.02 -0.11 0.10 -0.09 0.13 -0.34 0.06 -0.28 10 1 -0.18 -0.02 -0.11 -0.10 -0.09 -0.13 -0.34 -0.06 -0.28 11 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 12 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 13 6 -0.06 0.00 0.12 0.00 -0.10 0.00 0.02 0.00 0.00 14 1 -0.07 0.00 0.08 0.00 -0.07 0.00 0.00 0.00 -0.03 15 1 -0.06 0.00 0.12 0.00 0.13 0.00 -0.02 0.00 0.02 16 6 -0.01 0.10 0.01 -0.01 -0.02 0.08 0.00 -0.03 0.01 17 1 0.32 0.09 0.20 -0.41 -0.07 -0.45 0.07 -0.03 0.08 18 6 0.01 0.02 -0.10 -0.04 0.08 0.10 0.00 0.00 0.03 19 1 0.30 -0.14 0.38 -0.21 0.02 -0.01 -0.08 0.05 -0.10 20 6 -0.01 -0.10 0.01 0.01 -0.02 -0.08 0.00 0.03 0.01 21 1 0.32 -0.09 0.20 0.41 -0.07 0.45 0.07 0.03 0.08 22 6 0.01 -0.02 -0.10 0.04 0.08 -0.10 0.00 0.00 0.03 23 1 0.30 0.14 0.38 0.21 0.02 0.01 -0.08 -0.05 -0.10 25 26 27 A A A Frequencies -- 898.2522 917.0446 932.2763 Red. masses -- 1.4000 1.7266 2.5643 Frc consts -- 0.6655 0.8555 1.3131 IR Inten -- 37.3732 4.4969 19.4869 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.07 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.05 0.00 -0.03 0.00 0.00 -0.01 0.14 -0.04 -0.09 3 6 -0.05 0.00 -0.03 0.00 0.00 -0.01 -0.14 -0.04 0.09 4 6 0.06 -0.02 0.07 0.00 0.00 0.01 0.01 0.00 0.02 5 6 0.00 0.02 -0.03 -0.01 0.00 0.00 0.16 -0.04 -0.10 6 6 0.00 -0.02 -0.03 -0.01 0.00 0.00 -0.16 -0.04 0.10 7 1 0.16 0.02 0.24 0.02 -0.01 0.03 0.23 0.14 -0.16 8 1 0.16 -0.02 0.24 0.02 0.01 0.03 -0.23 0.14 0.16 9 1 0.37 -0.11 0.28 0.06 -0.03 0.06 -0.08 0.23 -0.42 10 1 0.37 0.11 0.28 0.06 0.03 0.06 0.08 0.23 0.42 11 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 12 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 13 6 -0.03 0.00 0.02 -0.09 0.00 -0.12 0.00 0.00 0.00 14 1 0.00 0.00 0.12 0.06 0.00 0.29 0.00 -0.02 0.00 15 1 0.08 0.00 -0.06 0.28 0.00 -0.39 0.00 0.15 0.00 16 6 0.01 0.05 -0.01 -0.01 0.13 0.03 0.01 -0.02 0.03 17 1 -0.20 0.03 -0.25 0.09 0.18 0.31 -0.10 -0.02 -0.08 18 6 -0.02 -0.01 -0.03 0.07 0.00 0.02 0.02 0.01 0.04 19 1 0.10 -0.10 0.18 -0.31 -0.12 -0.24 -0.17 0.02 -0.18 20 6 0.01 -0.05 -0.01 -0.01 -0.13 0.03 -0.01 -0.02 -0.03 21 1 -0.20 -0.03 -0.25 0.09 -0.18 0.31 0.10 -0.02 0.08 22 6 -0.02 0.01 -0.03 0.07 0.00 0.02 -0.02 0.01 -0.04 23 1 0.10 0.10 0.18 -0.31 0.12 -0.24 0.17 0.02 0.18 28 29 30 A A A Frequencies -- 968.0163 983.7904 984.0532 Red. masses -- 1.3908 1.7125 1.8460 Frc consts -- 0.7679 0.9765 1.0532 IR Inten -- 12.2364 1.5653 1.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 5 6 -0.03 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.05 -0.03 0.03 -0.04 -0.02 0.01 0.01 0.00 0.01 8 1 0.05 -0.03 -0.03 0.04 -0.02 -0.01 0.01 0.00 0.01 9 1 -0.05 -0.01 0.02 -0.09 0.01 -0.04 -0.02 -0.03 -0.01 10 1 0.05 -0.01 -0.02 0.09 0.01 0.04 -0.02 0.03 -0.01 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.14 0.00 0.21 0.00 -0.09 14 1 0.00 0.08 0.00 0.00 0.62 0.00 0.03 0.00 -0.59 15 1 0.00 -0.06 0.00 0.00 0.48 0.00 -0.23 0.00 0.23 16 6 -0.03 -0.02 -0.02 -0.01 -0.14 -0.02 -0.04 0.09 0.03 17 1 0.17 -0.01 0.17 -0.03 -0.19 -0.19 -0.32 0.20 0.24 18 6 0.08 0.00 0.09 0.02 0.02 -0.02 -0.02 -0.02 0.01 19 1 -0.40 0.09 -0.49 0.18 0.20 -0.05 0.01 -0.11 0.13 20 6 0.03 -0.02 0.02 0.01 -0.14 0.02 -0.04 -0.09 0.03 21 1 -0.17 -0.01 -0.17 0.04 -0.18 0.19 -0.32 -0.20 0.24 22 6 -0.08 0.00 -0.09 -0.02 0.02 0.02 -0.02 0.02 0.01 23 1 0.40 0.09 0.49 -0.18 0.20 0.05 0.01 0.11 0.13 31 32 33 A A A Frequencies -- 1001.6274 1025.2616 1029.8021 Red. masses -- 1.3742 1.2704 1.2828 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6631 0.3544 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.01 0.00 0.01 -0.02 0.01 0.00 2 6 -0.01 0.01 0.02 -0.04 -0.01 -0.09 0.07 -0.02 0.01 3 6 -0.01 -0.01 0.02 0.04 -0.01 0.09 -0.07 -0.02 -0.01 4 6 0.01 0.00 -0.04 0.01 0.00 -0.01 0.02 0.01 0.00 5 6 0.04 0.02 0.03 -0.01 0.00 -0.03 -0.02 -0.01 -0.06 6 6 0.04 -0.02 0.03 0.01 0.00 0.03 0.02 -0.01 0.06 7 1 -0.02 0.06 -0.04 0.42 0.03 0.48 -0.09 0.05 -0.29 8 1 -0.02 -0.06 -0.04 -0.42 0.03 -0.48 0.09 0.05 0.29 9 1 -0.23 0.24 -0.27 0.24 -0.04 0.13 0.51 -0.10 0.31 10 1 -0.23 -0.24 -0.27 -0.24 -0.04 -0.13 -0.51 -0.10 -0.31 11 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 12 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 -0.05 0.00 0.01 0.00 0.00 0.02 0.00 14 1 0.03 0.00 0.18 0.00 0.08 0.00 0.00 0.16 0.00 15 1 0.16 0.00 -0.19 0.00 -0.03 0.00 0.00 -0.08 0.00 16 6 0.05 0.02 0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 17 1 -0.39 0.04 -0.22 0.03 -0.01 0.02 0.06 -0.02 0.03 18 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.04 -0.15 0.15 0.01 0.03 -0.03 0.01 0.04 -0.04 20 6 0.05 -0.02 0.06 0.01 -0.01 0.01 0.01 -0.01 0.02 21 1 -0.39 -0.04 -0.22 -0.03 -0.01 -0.02 -0.06 -0.02 -0.03 22 6 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.04 0.15 0.15 -0.01 0.03 0.03 -0.01 0.04 0.04 34 35 36 A A A Frequencies -- 1077.9339 1098.5307 1104.6473 Red. masses -- 1.5493 1.1950 1.2629 Frc consts -- 1.0606 0.8497 0.9079 IR Inten -- 46.4424 0.0688 19.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 0.01 2 6 -0.05 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 -0.05 -0.03 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.08 -0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 0.01 5 6 -0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 6 6 -0.04 -0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 7 1 0.13 0.36 -0.08 0.00 0.00 0.00 -0.07 -0.16 0.03 8 1 0.13 -0.36 -0.08 0.00 0.00 0.00 -0.07 0.16 0.03 9 1 0.21 0.44 -0.07 -0.02 0.00 -0.01 -0.06 -0.06 -0.02 10 1 0.21 -0.44 -0.07 0.02 0.00 0.01 -0.06 0.06 -0.02 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 14 1 0.00 0.00 -0.09 0.00 -0.01 0.00 0.02 0.00 -0.08 15 1 -0.04 0.00 0.05 0.00 -0.40 0.00 0.00 0.00 -0.01 16 6 -0.01 0.02 -0.04 -0.03 -0.03 0.06 0.03 0.02 -0.04 17 1 0.24 -0.01 0.00 -0.39 0.09 0.32 0.29 -0.07 -0.24 18 6 -0.02 0.01 0.03 0.02 0.03 -0.03 -0.05 -0.03 0.05 19 1 -0.10 -0.05 0.01 0.20 0.30 -0.13 -0.30 -0.41 0.20 20 6 -0.01 -0.02 -0.04 0.03 -0.03 -0.06 0.03 -0.02 -0.04 21 1 0.24 0.01 0.00 0.39 0.09 -0.32 0.29 0.07 -0.24 22 6 -0.02 -0.01 0.03 -0.02 0.03 0.03 -0.05 0.03 0.05 23 1 -0.10 0.05 0.01 -0.20 0.30 0.13 -0.30 0.41 0.20 37 38 39 A A A Frequencies -- 1128.9896 1137.0132 1164.7433 Red. masses -- 2.2788 1.1631 1.1331 Frc consts -- 1.7113 0.8859 0.9057 IR Inten -- 0.4738 4.8094 17.0936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 5 6 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.05 0.01 6 6 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 0.05 0.01 7 1 -0.05 -0.10 0.03 -0.01 -0.01 0.01 0.22 0.47 -0.17 8 1 -0.05 0.10 0.03 0.01 -0.01 -0.01 0.22 -0.47 -0.17 9 1 -0.05 0.00 -0.04 0.05 -0.02 0.03 -0.21 -0.36 0.10 10 1 -0.05 0.00 -0.04 -0.05 -0.02 -0.03 -0.21 0.36 0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.02 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.02 14 1 0.02 0.00 -0.08 0.00 -0.48 0.00 0.01 0.00 -0.01 15 1 0.06 0.00 -0.09 0.00 0.78 0.00 0.02 0.00 -0.03 16 6 0.06 0.13 0.00 -0.07 0.00 -0.03 0.01 0.01 0.01 17 1 0.14 0.06 -0.31 -0.03 0.05 0.22 0.02 -0.02 -0.09 18 6 -0.10 0.14 0.07 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 0.14 0.53 -0.04 0.10 0.12 -0.02 -0.04 -0.04 0.03 20 6 0.06 -0.13 0.00 0.07 0.00 0.03 0.01 -0.01 0.01 21 1 0.14 -0.06 -0.31 0.03 0.05 -0.22 0.02 0.02 -0.09 22 6 -0.10 -0.14 0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 23 1 0.14 -0.53 -0.04 -0.10 0.12 0.02 -0.04 0.04 0.03 40 41 42 A A A Frequencies -- 1239.3713 1303.5312 1317.9789 Red. masses -- 2.1098 1.6770 2.7523 Frc consts -- 1.9094 1.6789 2.8168 IR Inten -- 0.7531 1.3478 211.4840 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 -0.16 2 6 -0.04 0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 0.04 3 6 0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 0.04 4 6 -0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 -0.16 5 6 0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.05 6 6 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 0.02 0.05 7 1 -0.23 -0.35 0.17 -0.01 -0.01 0.00 -0.24 -0.36 0.18 8 1 0.23 -0.35 -0.17 0.01 -0.01 0.00 -0.24 0.36 0.18 9 1 0.34 0.34 -0.11 0.02 0.00 0.01 -0.24 -0.34 0.16 10 1 -0.34 0.34 0.11 -0.02 0.00 -0.01 -0.24 0.34 0.16 11 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 0.02 12 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 14 1 0.00 0.04 0.00 0.00 -0.84 0.00 0.00 0.00 -0.03 15 1 0.00 -0.07 0.00 0.00 -0.31 0.00 0.02 0.00 -0.02 16 6 0.01 0.00 0.01 0.00 -0.06 -0.01 -0.01 0.00 0.01 17 1 0.00 0.00 -0.02 0.08 -0.11 -0.15 0.03 -0.02 -0.02 18 6 0.00 0.00 0.00 -0.05 -0.01 0.04 0.01 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.04 0.15 -0.03 -0.01 -0.01 0.00 20 6 -0.01 0.00 -0.01 0.00 -0.06 0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.02 -0.08 -0.11 0.15 0.03 0.02 -0.02 22 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.01 0.00 0.00 23 1 0.01 -0.01 0.01 -0.04 0.15 0.03 -0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1326.2798 1384.7137 1389.9700 Red. masses -- 1.5938 3.1916 1.5408 Frc consts -- 1.6518 3.6056 1.7539 IR Inten -- 0.4609 18.3848 2.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 0.04 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.04 0.11 0.01 -0.07 -0.07 0.06 6 6 0.00 0.00 0.00 0.04 -0.11 0.01 0.07 -0.07 -0.06 7 1 0.01 0.01 0.00 0.00 0.01 -0.01 0.16 0.37 -0.12 8 1 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.16 0.37 0.12 9 1 -0.02 0.00 -0.01 -0.18 -0.17 0.08 0.19 0.49 -0.15 10 1 0.02 0.00 0.01 -0.18 0.17 0.08 -0.19 0.49 0.15 11 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 13 6 0.00 -0.06 0.00 -0.06 0.00 0.11 0.00 0.00 0.00 14 1 0.00 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 0.00 15 1 0.00 -0.04 0.00 0.06 0.00 0.01 0.00 0.01 0.00 16 6 -0.07 0.08 0.09 0.12 0.03 -0.18 0.00 0.00 -0.01 17 1 0.33 -0.09 -0.34 -0.20 0.25 0.45 -0.01 0.01 0.01 18 6 0.00 -0.07 -0.01 -0.09 -0.13 0.07 0.00 0.00 0.00 19 1 0.27 0.36 -0.18 0.05 0.13 -0.03 0.01 0.01 0.00 20 6 0.07 0.08 -0.09 0.12 -0.03 -0.18 0.00 0.00 0.01 21 1 -0.33 -0.09 0.34 -0.20 -0.25 0.45 0.01 0.01 -0.01 22 6 0.00 -0.07 0.01 -0.09 0.13 0.07 0.00 0.00 0.00 23 1 -0.27 0.36 0.18 0.05 -0.13 -0.03 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1402.3956 1464.4164 1492.9764 Red. masses -- 2.2056 3.3631 1.6540 Frc consts -- 2.5558 4.2493 2.1722 IR Inten -- 0.0061 7.5327 14.7354 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.12 -0.07 0.09 0.01 0.03 0.00 0.00 0.01 0.00 3 6 0.12 -0.07 -0.09 0.01 -0.03 0.00 0.00 -0.01 0.00 4 6 -0.09 0.00 0.06 -0.02 0.01 0.00 0.00 0.01 0.00 5 6 0.08 0.05 -0.08 0.06 0.26 -0.01 0.01 0.09 -0.01 6 6 -0.08 0.05 0.08 0.06 -0.26 -0.01 0.01 -0.09 -0.01 7 1 0.17 0.51 -0.14 0.00 0.02 0.00 -0.01 0.00 0.01 8 1 -0.17 0.51 0.14 0.00 -0.02 0.00 -0.01 0.00 0.01 9 1 -0.06 -0.34 0.10 -0.27 -0.22 0.14 -0.07 -0.07 0.06 10 1 0.06 -0.34 -0.10 -0.27 0.22 0.14 -0.07 0.07 0.06 11 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 12 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.02 0.00 -0.06 14 1 0.00 0.00 0.00 0.01 0.00 -0.11 0.23 0.00 0.58 15 1 0.00 -0.02 0.00 0.01 0.00 -0.04 -0.50 0.00 0.36 16 6 0.00 0.00 0.01 -0.11 0.03 0.09 0.01 -0.03 -0.02 17 1 0.00 -0.01 -0.01 0.29 -0.13 -0.27 -0.12 0.02 0.11 18 6 0.01 0.00 0.00 0.04 -0.10 -0.03 0.01 0.13 -0.01 19 1 -0.01 -0.02 0.00 0.19 0.13 -0.15 -0.14 -0.12 0.12 20 6 0.00 0.00 -0.01 -0.11 -0.03 0.09 0.01 0.03 -0.02 21 1 0.00 -0.01 0.01 0.29 0.13 -0.27 -0.12 -0.02 0.11 22 6 -0.01 0.00 0.00 0.04 0.10 -0.03 0.01 -0.13 -0.01 23 1 0.01 -0.02 0.00 0.19 -0.13 -0.15 -0.14 0.12 0.12 49 50 51 A A A Frequencies -- 1508.2689 1510.2950 1672.2551 Red. masses -- 1.6883 3.1753 7.8814 Frc consts -- 2.2629 4.2673 12.9856 IR Inten -- 2.7350 15.2421 28.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.10 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.52 -0.04 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.52 -0.04 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 5 6 -0.01 -0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 6 6 -0.01 0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.11 0.26 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 0.11 0.26 9 1 0.05 0.05 -0.05 0.02 0.02 0.01 0.03 0.01 -0.02 10 1 0.05 -0.05 -0.05 -0.02 0.02 -0.01 0.03 -0.01 -0.02 11 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.02 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.02 13 6 0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 14 1 0.25 0.00 0.60 0.00 -0.33 0.00 0.01 0.00 0.03 15 1 -0.48 0.00 0.32 0.00 -0.08 0.00 -0.01 0.00 0.00 16 6 -0.01 0.05 0.01 -0.14 -0.04 0.12 0.01 0.00 0.00 17 1 0.13 0.00 -0.12 0.11 -0.18 -0.14 -0.01 0.00 -0.01 18 6 -0.02 -0.13 0.01 0.18 0.09 -0.14 0.00 -0.01 0.00 19 1 0.15 0.14 -0.11 -0.14 -0.50 0.10 0.01 0.00 0.00 20 6 -0.01 -0.05 0.01 0.14 -0.04 -0.12 0.01 0.00 0.00 21 1 0.13 0.00 -0.12 -0.11 -0.18 0.14 -0.01 0.00 -0.01 22 6 -0.02 0.13 0.01 -0.18 0.09 0.14 0.00 0.01 0.00 23 1 0.15 -0.14 -0.11 0.14 -0.50 -0.10 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1740.9395 1741.1481 3021.4455 Red. masses -- 10.7909 9.8913 1.0729 Frc consts -- 19.2697 17.6675 5.7710 IR Inten -- 387.5419 71.9166 12.6033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.53 -0.04 -0.05 0.49 -0.03 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 -0.01 -0.17 0.02 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 -0.01 0.17 0.02 0.00 0.00 0.00 4 6 0.05 0.53 0.04 -0.05 -0.49 -0.03 0.00 0.00 0.00 5 6 -0.01 -0.06 0.01 0.02 0.07 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 7 1 0.10 0.18 -0.08 0.16 0.20 -0.14 0.00 0.00 0.00 8 1 -0.10 0.18 0.08 0.16 -0.20 -0.14 0.00 0.00 0.00 9 1 0.10 0.18 -0.07 -0.11 -0.17 0.06 0.00 0.00 0.00 10 1 -0.10 0.18 0.07 -0.11 0.17 0.06 0.00 0.00 0.00 11 8 -0.03 -0.34 -0.02 0.03 0.30 0.02 0.00 0.00 0.00 12 8 0.03 -0.34 0.02 0.03 -0.30 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.07 14 1 0.00 -0.01 0.00 0.01 0.00 0.02 -0.13 0.00 0.02 15 1 0.00 0.02 0.00 -0.01 0.00 0.01 0.60 0.00 0.78 16 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.04 -0.01 0.02 -0.04 -0.01 -0.02 0.01 0.01 -0.01 18 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.04 -0.01 -0.02 -0.04 0.01 -0.02 0.01 -0.01 -0.01 22 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4725 3192.0992 3210.5753 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5245 6.6708 IR Inten -- 4.0018 3.0117 12.1577 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 -0.04 0.03 0.03 -0.04 0.04 0.03 3 6 0.00 0.00 0.00 0.04 0.03 -0.03 -0.04 -0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.48 -0.37 -0.35 0.48 -0.38 -0.35 8 1 0.00 0.00 0.00 -0.48 -0.37 0.35 0.48 0.38 -0.35 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.04 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.94 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0128 3216.1704 3226.2914 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6219 6.6237 6.6999 IR Inten -- 3.3300 1.2020 4.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.05 0.00 0.00 0.00 0.02 -0.03 -0.04 6 6 -0.03 -0.03 0.05 0.00 0.00 0.00 0.02 0.03 -0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.03 9 1 -0.31 0.35 0.53 -0.02 0.02 0.02 -0.29 0.32 0.48 10 1 0.31 0.35 -0.53 0.02 0.02 -0.02 -0.29 -0.32 0.48 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 -0.02 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.00 -0.02 0.00 0.05 0.27 -0.06 -0.03 -0.19 0.04 18 6 0.00 0.00 0.00 -0.03 0.03 0.03 0.01 -0.01 -0.01 19 1 -0.02 0.02 0.01 0.38 -0.37 -0.37 -0.11 0.11 0.11 20 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 21 1 0.00 -0.02 0.00 -0.05 0.27 0.06 -0.03 0.19 0.04 22 6 0.00 0.00 0.00 0.03 0.03 -0.03 0.01 0.01 -0.01 23 1 0.02 0.02 -0.01 -0.38 -0.37 0.37 -0.11 -0.11 0.11 61 62 63 A A A Frequencies -- 3228.0497 3236.9771 3243.7686 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7052 6.7612 6.8412 IR Inten -- 3.9644 5.7696 5.8286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 -0.14 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.12 0.14 -0.21 0.00 0.01 -0.01 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 -0.04 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -0.02 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.04 -0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 17 1 -0.08 -0.45 0.11 0.11 0.62 -0.15 0.09 0.47 -0.11 18 6 0.02 -0.03 -0.02 0.02 -0.01 -0.02 0.03 -0.03 -0.03 19 1 -0.26 0.26 0.25 -0.17 0.16 0.16 -0.30 0.29 0.29 20 6 0.01 -0.04 -0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 21 1 -0.08 0.45 0.11 -0.11 0.62 0.15 0.09 -0.47 -0.11 22 6 0.02 0.03 -0.02 -0.02 -0.01 0.02 0.03 0.03 -0.03 23 1 -0.26 -0.26 0.25 0.17 0.16 -0.16 -0.30 -0.29 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.699502035.206573050.96652 X 0.99985 0.00000 -0.01723 Y 0.00000 1.00000 0.00000 Z 0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12396 0.88676 0.59153 1 imaginary frequencies ignored. Zero-point vibrational energy 475731.6 (Joules/Mol) 113.70257 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.28 140.80 174.53 226.36 257.76 (Kelvin) 367.85 400.15 599.53 641.24 644.91 683.56 684.51 810.22 848.08 902.95 1095.07 1111.50 1122.96 1144.39 1159.13 1165.27 1216.62 1228.07 1292.38 1319.42 1341.34 1392.76 1415.45 1415.83 1441.12 1475.12 1481.65 1550.90 1580.54 1589.34 1624.36 1635.91 1675.80 1783.18 1875.49 1896.28 1908.22 1992.29 1999.85 2017.73 2106.97 2148.06 2170.06 2172.98 2406.00 2504.82 2505.12 4347.18 4554.40 4592.71 4619.30 4624.24 4627.35 4641.91 4644.44 4657.28 4667.05 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145228 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.346 34.812 27.174 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.079 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158407D-66 -66.800226 -153.813204 Total V=0 0.350137D+17 16.544237 38.094515 Vib (Bot) 0.155253D-80 -80.808961 -186.069509 Vib (Bot) 1 0.259293D+01 0.413790 0.952787 Vib (Bot) 2 0.209805D+01 0.321815 0.741007 Vib (Bot) 3 0.168412D+01 0.226373 0.521243 Vib (Bot) 4 0.128604D+01 0.109255 0.251570 Vib (Bot) 5 0.112144D+01 0.049775 0.114611 Vib (Bot) 6 0.761305D+00 -0.118441 -0.272721 Vib (Bot) 7 0.691975D+00 -0.159910 -0.368206 Vib (Bot) 8 0.422446D+00 -0.374229 -0.861694 Vib (Bot) 9 0.386115D+00 -0.413283 -0.951619 Vib (Bot) 10 0.383130D+00 -0.416654 -0.959382 Vib (Bot) 11 0.353503D+00 -0.451607 -1.039865 Vib (Bot) 12 0.352816D+00 -0.452452 -1.041809 Vib (Bot) 13 0.275156D+00 -0.560421 -1.290418 Vib (Bot) 14 0.256069D+00 -0.591643 -1.362308 Vib (V=0) 0.343164D+03 2.535502 5.838209 Vib (V=0) 1 0.314069D+01 0.497026 1.144444 Vib (V=0) 2 0.265680D+01 0.424360 0.977124 Vib (V=0) 3 0.225678D+01 0.353488 0.813937 Vib (V=0) 4 0.187982D+01 0.274116 0.631176 Vib (V=0) 5 0.172785D+01 0.237507 0.546879 Vib (V=0) 6 0.141082D+01 0.149470 0.344168 Vib (V=0) 7 0.135371D+01 0.131527 0.302853 Vib (V=0) 8 0.115457D+01 0.062420 0.143727 Vib (V=0) 9 0.113173D+01 0.053744 0.123749 Vib (V=0) 10 0.112991D+01 0.053044 0.122139 Vib (V=0) 11 0.111234D+01 0.046239 0.106469 Vib (V=0) 12 0.111195D+01 0.046084 0.106112 Vib (V=0) 13 0.107071D+01 0.029672 0.068323 Vib (V=0) 14 0.106176D+01 0.026025 0.059925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113032D+07 6.053202 13.938012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001721 -0.000001971 -0.000000376 2 6 -0.000000140 0.000001539 -0.000000691 3 6 -0.000000408 -0.000001934 -0.000000603 4 6 0.000000872 0.000002735 -0.000000454 5 6 -0.000008830 0.000008372 0.000002941 6 6 -0.000010475 -0.000008899 0.000002920 7 1 0.000000519 0.000000453 0.000000406 8 1 0.000000578 -0.000000436 0.000000456 9 1 -0.000003282 -0.000000055 0.000001596 10 1 -0.000002630 0.000000264 0.000001452 11 8 0.000001072 -0.000002575 0.000001486 12 8 0.000001037 0.000002642 0.000001479 13 6 -0.000003416 0.000000612 0.000001841 14 1 -0.000001322 -0.000000001 0.000001227 15 1 -0.000000544 0.000000047 -0.000000768 16 6 0.000006173 -0.000004484 0.000001710 17 1 -0.000002999 0.000000541 -0.000002088 18 6 0.000010094 -0.000007131 -0.000005006 19 1 -0.000000295 -0.000000157 -0.000001193 20 6 0.000006626 0.000002702 0.000001326 21 1 -0.000003518 -0.000000024 -0.000001985 22 6 0.000009632 0.000007873 -0.000004278 23 1 -0.000000466 -0.000000112 -0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010475 RMS 0.000003689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010640 RMS 0.000002827 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02479 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03700 0.04164 Eigenvalues --- 0.04238 0.04670 0.04955 0.05046 0.05361 Eigenvalues --- 0.06541 0.06647 0.07104 0.08125 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14486 Eigenvalues --- 0.15472 0.15729 0.17592 0.20472 0.21770 Eigenvalues --- 0.22861 0.24839 0.26071 0.28555 0.30506 Eigenvalues --- 0.30614 0.31474 0.32593 0.33675 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36620 0.36630 Eigenvalues --- 0.36807 0.36838 0.36970 0.39305 0.43810 Eigenvalues --- 0.55823 0.80946 0.81117 Eigenvectors required to have negative eigenvalues: R12 R14 D28 D26 D69 1 -0.57795 -0.57794 -0.14331 0.14330 -0.14234 D60 D23 D9 R10 D66 1 0.14234 0.11120 -0.11120 0.10951 -0.10492 Angle between quadratic step and forces= 68.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R2 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R3 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R4 2.53958 0.00000 0.00000 -0.00001 -0.00001 2.53957 R5 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R6 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.80126 0.00000 0.00000 0.00000 0.00000 2.80125 R9 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R10 2.66703 0.00001 0.00000 -0.00002 -0.00002 2.66701 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 4.20678 -0.00001 0.00000 0.00018 0.00018 4.20696 R13 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04818 R14 4.20677 -0.00001 0.00000 0.00019 0.00019 4.20696 R15 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R16 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R17 2.85155 0.00000 0.00000 -0.00002 -0.00002 2.85153 R18 2.85155 0.00000 0.00000 -0.00001 -0.00001 2.85153 R19 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R20 2.65688 0.00000 0.00000 -0.00004 -0.00004 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64421 -0.00001 0.00000 0.00000 0.00000 2.64421 R23 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R24 2.65688 0.00000 0.00000 -0.00004 -0.00004 2.65684 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A3 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A4 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A5 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A6 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A7 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A8 2.13801 0.00000 0.00000 0.00000 0.00000 2.13800 A9 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A10 2.04590 0.00000 0.00000 0.00000 0.00000 2.04589 A11 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A12 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A13 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A14 1.98025 0.00000 0.00000 0.00003 0.00003 1.98028 A15 1.72686 0.00000 0.00000 0.00001 0.00001 1.72687 A16 2.09599 0.00000 0.00000 0.00002 0.00002 2.09602 A17 1.77419 0.00000 0.00000 0.00000 0.00000 1.77418 A18 1.62991 0.00000 0.00000 -0.00012 -0.00012 1.62979 A19 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A20 1.98025 0.00000 0.00000 0.00002 0.00002 1.98028 A21 1.72685 0.00000 0.00000 0.00002 0.00002 1.72687 A22 2.09600 0.00000 0.00000 0.00002 0.00002 2.09602 A23 1.77419 0.00000 0.00000 -0.00001 -0.00001 1.77418 A24 1.62990 0.00000 0.00000 -0.00012 -0.00012 1.62979 A25 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A26 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A27 2.03130 0.00000 0.00000 0.00001 0.00001 2.03130 A28 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A29 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A30 1.74405 0.00000 0.00000 0.00002 0.00002 1.74407 A31 1.59616 0.00001 0.00000 0.00003 0.00003 1.59618 A32 1.78851 0.00000 0.00000 0.00001 0.00001 1.78853 A33 1.70839 -0.00001 0.00000 -0.00017 -0.00017 1.70822 A34 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A35 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A36 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17517 A37 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A38 1.90088 0.00000 0.00000 0.00001 0.00001 1.90088 A39 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A40 1.59616 0.00001 0.00000 0.00002 0.00002 1.59618 A41 1.78850 0.00000 0.00000 0.00002 0.00002 1.78852 A42 1.70839 -0.00001 0.00000 -0.00017 -0.00017 1.70822 A43 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A44 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A45 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17517 A46 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A47 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A48 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 D1 -0.11002 0.00000 0.00000 0.00003 0.00003 -0.10999 D2 3.06304 0.00000 0.00000 0.00004 0.00004 3.06307 D3 3.01493 0.00000 0.00000 0.00002 0.00002 3.01496 D4 -0.09519 0.00000 0.00000 0.00003 0.00003 -0.09516 D5 0.10848 0.00000 0.00000 -0.00003 -0.00003 0.10846 D6 2.77942 0.00000 0.00000 0.00008 0.00008 2.77949 D7 -1.79910 0.00000 0.00000 -0.00004 -0.00004 -1.79914 D8 -3.01604 0.00000 0.00000 -0.00002 -0.00002 -3.01606 D9 -0.34511 0.00000 0.00000 0.00009 0.00009 -0.34502 D10 1.35955 0.00000 0.00000 -0.00003 -0.00003 1.35952 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.10794 0.00000 0.00000 0.00000 0.00000 -3.10794 D13 3.10794 0.00000 0.00000 -0.00001 -0.00001 3.10794 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.11002 0.00000 0.00000 -0.00003 -0.00003 0.10999 D16 -3.01493 0.00000 0.00000 -0.00002 -0.00002 -3.01496 D17 -3.06303 0.00000 0.00000 -0.00004 -0.00004 -3.06307 D18 0.09519 0.00000 0.00000 -0.00003 -0.00003 0.09516 D19 -0.10849 0.00000 0.00000 0.00004 0.00004 -0.10846 D20 -2.77941 0.00000 0.00000 -0.00009 -0.00009 -2.77949 D21 1.79910 0.00000 0.00000 0.00004 0.00004 1.79914 D22 3.01603 0.00000 0.00000 0.00003 0.00003 3.01606 D23 0.34512 0.00000 0.00000 -0.00009 -0.00009 0.34502 D24 -1.35956 0.00000 0.00000 0.00003 0.00003 -1.35952 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.64003 0.00000 0.00000 -0.00012 -0.00012 -2.64015 D27 1.88198 0.00000 0.00000 0.00002 0.00002 1.88200 D28 2.64003 0.00000 0.00000 0.00012 0.00012 2.64015 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -1.76118 0.00000 0.00000 0.00015 0.00015 -1.76103 D31 -1.88198 0.00000 0.00000 -0.00002 -0.00002 -1.88200 D32 1.76116 0.00000 0.00000 -0.00013 -0.00013 1.76103 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.49856 0.00000 0.00000 -0.00003 -0.00003 -1.49860 D35 0.68322 0.00000 0.00000 0.00002 0.00002 0.68324 D36 2.92045 0.00000 0.00000 -0.00006 -0.00006 2.92039 D37 0.66449 0.00000 0.00000 -0.00002 -0.00002 0.66447 D38 2.84628 0.00000 0.00000 0.00003 0.00003 2.84631 D39 -1.19968 0.00000 0.00000 -0.00005 -0.00005 -1.19972 D40 2.78805 0.00000 0.00000 -0.00003 -0.00003 2.78802 D41 -1.31335 0.00000 0.00000 0.00001 0.00001 -1.31333 D42 0.92388 0.00000 0.00000 -0.00006 -0.00006 0.92382 D43 1.49858 0.00000 0.00000 0.00002 0.00002 1.49860 D44 -0.68321 0.00000 0.00000 -0.00003 -0.00003 -0.68324 D45 -2.92044 0.00000 0.00000 0.00004 0.00004 -2.92039 D46 -0.66449 0.00000 0.00000 0.00001 0.00001 -0.66447 D47 -2.84627 0.00000 0.00000 -0.00004 -0.00004 -2.84631 D48 1.19969 0.00000 0.00000 0.00003 0.00003 1.19972 D49 -2.78804 0.00000 0.00000 0.00002 0.00002 -2.78802 D50 1.31336 0.00000 0.00000 -0.00002 -0.00002 1.31333 D51 -0.92387 0.00000 0.00000 0.00005 0.00005 -0.92382 D52 0.98308 0.00001 0.00000 0.00005 0.00005 0.98313 D53 -0.86791 0.00000 0.00000 0.00001 0.00001 -0.86789 D54 2.70499 0.00000 0.00000 -0.00012 -0.00012 2.70487 D55 3.09522 0.00001 0.00000 0.00003 0.00003 3.09525 D56 1.24423 0.00000 0.00000 -0.00001 -0.00001 1.24423 D57 -1.46606 0.00000 0.00000 -0.00013 -0.00013 -1.46619 D58 -1.21931 0.00001 0.00000 0.00003 0.00003 -1.21928 D59 -3.07030 0.00000 0.00000 -0.00001 -0.00001 -3.07031 D60 0.50259 0.00000 0.00000 -0.00014 -0.00014 0.50246 D61 -0.98308 -0.00001 0.00000 -0.00005 -0.00005 -0.98313 D62 0.86789 0.00000 0.00000 0.00000 0.00000 0.86789 D63 -2.70498 0.00000 0.00000 0.00011 0.00011 -2.70487 D64 -3.09522 -0.00001 0.00000 -0.00003 -0.00003 -3.09525 D65 -1.24424 0.00000 0.00000 0.00002 0.00002 -1.24423 D66 1.46606 0.00000 0.00000 0.00013 0.00013 1.46619 D67 1.21931 -0.00001 0.00000 -0.00003 -0.00003 1.21928 D68 3.07028 0.00000 0.00000 0.00002 0.00002 3.07031 D69 -0.50259 0.00000 0.00000 0.00014 0.00014 -0.50246 D70 -1.70419 0.00000 0.00000 0.00006 0.00006 -1.70414 D71 1.30467 0.00000 0.00000 0.00007 0.00007 1.30474 D72 2.94061 0.00000 0.00000 0.00008 0.00008 2.94069 D73 -0.33371 0.00000 0.00000 0.00009 0.00009 -0.33362 D74 0.23555 0.00000 0.00000 -0.00007 -0.00007 0.23549 D75 -3.03877 0.00000 0.00000 -0.00005 -0.00005 -3.03882 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.00839 0.00000 0.00000 -0.00002 -0.00002 -3.00840 D78 3.00839 0.00000 0.00000 0.00001 0.00001 3.00840 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.30468 0.00000 0.00000 -0.00006 -0.00006 -1.30474 D81 1.70419 0.00000 0.00000 -0.00005 -0.00005 1.70414 D82 0.33371 0.00000 0.00000 -0.00009 -0.00009 0.33362 D83 -2.94062 0.00000 0.00000 -0.00008 -0.00008 -2.94069 D84 3.03878 0.00000 0.00000 0.00004 0.00004 3.03882 D85 -0.23554 0.00000 0.00000 0.00006 0.00006 -0.23549 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.415414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4824 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4909 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4824 -DE/DX = 0.0 ! ! R9 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4113 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0839 -DE/DX = 0.0 ! ! R12 R(5,16) 2.2261 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2261 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,16) 1.509 -DE/DX = 0.0 ! ! R18 R(13,20) 1.509 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R20 R(16,18) 1.406 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R24 R(20,22) 1.406 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2211 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1903 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.5813 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8975 -DE/DX = 0.0 ! ! A5 A(1,2,7) 115.5781 -DE/DX = 0.0 ! ! A6 A(3,2,7) 122.4986 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.8975 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.4987 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.5781 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2213 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1902 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.5813 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5768 -DE/DX = 0.0 ! ! A14 A(4,5,9) 113.4601 -DE/DX = 0.0 ! ! A15 A(4,5,16) 98.9418 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.0916 -DE/DX = 0.0 ! ! A17 A(6,5,16) 101.6534 -DE/DX = 0.0 ! ! A18 A(9,5,16) 93.387 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.5772 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.4602 -DE/DX = 0.0 ! ! A21 A(1,6,20) 98.9411 -DE/DX = 0.0 ! ! A22 A(5,6,10) 120.0917 -DE/DX = 0.0 ! ! A23 A(5,6,20) 101.6534 -DE/DX = 0.0 ! ! A24 A(10,6,20) 93.3866 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.5403 -DE/DX = 0.0 ! ! A26 A(14,13,16) 116.3848 -DE/DX = 0.0 ! ! A27 A(14,13,20) 116.3848 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.0316 -DE/DX = 0.0 ! ! A29 A(15,13,20) 108.0316 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.9269 -DE/DX = 0.0 ! ! A31 A(5,16,13) 91.453 -DE/DX = 0.0 ! ! A32 A(5,16,17) 102.4743 -DE/DX = 0.0 ! ! A33 A(5,16,18) 97.8837 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.6748 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4321 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.6289 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1607 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.9121 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4473 -DE/DX = 0.0 ! ! A40 A(6,20,13) 91.4533 -DE/DX = 0.0 ! ! A41 A(6,20,21) 102.4737 -DE/DX = 0.0 ! ! A42 A(6,20,22) 97.8836 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.6749 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4323 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.629 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.9121 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4473 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1607 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.3039 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 175.4991 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 172.743 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -5.4541 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 6.2157 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 159.2489 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -103.0811 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) -172.8065 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) -19.7733 -DE/DX = 0.0 ! ! D10 D(12,1,6,20) 77.8967 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -178.0717 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 178.0719 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 6.3038 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -172.743 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -175.499 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) 5.4542 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -6.2163 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) -159.2484 -DE/DX = 0.0 ! ! D21 D(3,4,5,16) 103.0808 -DE/DX = 0.0 ! ! D22 D(11,4,5,6) 172.806 -DE/DX = 0.0 ! ! D23 D(11,4,5,9) 19.7738 -DE/DX = 0.0 ! ! D24 D(11,4,5,16) -77.8969 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -151.2628 -DE/DX = 0.0 ! ! D27 D(4,5,6,20) 107.8297 -DE/DX = 0.0 ! ! D28 D(9,5,6,1) 151.2625 -DE/DX = 0.0 ! ! D29 D(9,5,6,10) -0.0008 -DE/DX = 0.0 ! ! D30 D(9,5,6,20) -100.9083 -DE/DX = 0.0 ! ! D31 D(16,5,6,1) -107.8295 -DE/DX = 0.0 ! ! D32 D(16,5,6,10) 100.9073 -DE/DX = 0.0 ! ! D33 D(16,5,6,20) -0.0003 -DE/DX = 0.0 ! ! D34 D(4,5,16,13) -85.8614 -DE/DX = 0.0 ! ! D35 D(4,5,16,17) 39.1458 -DE/DX = 0.0 ! ! D36 D(4,5,16,18) 167.3295 -DE/DX = 0.0 ! ! D37 D(6,5,16,13) 38.0727 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) 163.0799 -DE/DX = 0.0 ! ! D39 D(6,5,16,18) -68.7363 -DE/DX = 0.0 ! ! D40 D(9,5,16,13) 159.7436 -DE/DX = 0.0 ! ! D41 D(9,5,16,17) -75.2492 -DE/DX = 0.0 ! ! D42 D(9,5,16,18) 52.9345 -DE/DX = 0.0 ! ! D43 D(1,6,20,13) 85.8621 -DE/DX = 0.0 ! ! D44 D(1,6,20,21) -39.1451 -DE/DX = 0.0 ! ! D45 D(1,6,20,22) -167.3287 -DE/DX = 0.0 ! ! D46 D(5,6,20,13) -38.0722 -DE/DX = 0.0 ! ! D47 D(5,6,20,21) -163.0794 -DE/DX = 0.0 ! ! D48 D(5,6,20,22) 68.737 -DE/DX = 0.0 ! ! D49 D(10,6,20,13) -159.743 -DE/DX = 0.0 ! ! D50 D(10,6,20,21) 75.2498 -DE/DX = 0.0 ! ! D51 D(10,6,20,22) -52.9337 -DE/DX = 0.0 ! ! D52 D(14,13,16,5) 56.3265 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -49.7273 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 154.9842 -DE/DX = 0.0 ! ! D55 D(15,13,16,5) 177.343 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.2892 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -83.9993 -DE/DX = 0.0 ! ! D58 D(20,13,16,5) -69.8611 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -175.915 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.7966 -DE/DX = 0.0 ! ! D61 D(14,13,20,6) -56.3265 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 49.7267 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -154.9842 -DE/DX = 0.0 ! ! D64 D(15,13,20,6) -177.343 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.2898 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 83.9993 -DE/DX = 0.0 ! ! D67 D(16,13,20,6) 69.8611 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 175.9144 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.7965 -DE/DX = 0.0 ! ! D70 D(5,16,18,19) -97.6432 -DE/DX = 0.0 ! ! D71 D(5,16,18,22) 74.7519 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 168.4848 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -19.1202 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 13.4963 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -174.1087 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0002 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -172.3679 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 172.368 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(6,20,22,18) -74.7524 -DE/DX = 0.0 ! ! D81 D(6,20,22,23) 97.6428 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 19.1199 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -168.4849 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 174.1092 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 15 minutes 39.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 18:08:04 2016.