Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12676. 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 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81331 -0.70507 1.46665 C -1.10118 -1.36594 0.28625 C -1.10166 1.36602 0.28587 C -0.81355 0.70557 1.46643 H -0.37254 -1.24468 2.3001 H -0.37301 1.2456 2.29973 C -2.08241 -0.77882 -0.70661 H -1.88497 -1.17222 -1.71196 H -3.08593 -1.13966 -0.44593 C -2.08246 0.77829 -0.70703 H -1.88464 1.17116 -1.71252 H -3.08611 1.13921 -0.44699 H -0.96345 2.44439 0.23776 H -0.96271 -2.44429 0.2385 C 0.75432 0.69191 -0.88893 H 0.44636 1.34347 -1.69455 C 0.75426 -0.69198 -0.88879 H 0.44642 -1.34357 -1.69443 O 1.79735 -1.14407 -0.08402 O 1.79728 1.1441 -0.08411 C 2.58784 0.00005 0.20759 H 3.49619 0.00006 -0.42121 H 2.85631 0.00011 1.26795 Add virtual bond connecting atoms C15 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H16 and H11 Dist= 4.42D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H18 and H8 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2973 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2977 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(8,18) 2.3377 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0978 calculate D2E/DX2 analytically ! ! R18 R(11,16) 2.3374 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0809 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1048 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.532 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1246 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7967 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6075 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9756 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3681 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9669 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.2576 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.5253 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6134 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.9769 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3582 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9671 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.2471 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.528 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5344 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7965 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1231 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1845 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0099 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.824 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.316 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9902 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1917 calculate D2E/DX2 analytically ! ! A25 A(7,8,18) 101.468 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.8244 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 110.1833 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 108.0119 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.9909 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.1913 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.3142 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 101.4841 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.5152 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.0555 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.3665 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.0741 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 116.635 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 108.9431 calculate D2E/DX2 analytically ! ! A39 A(11,16,15) 104.2066 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 107.0653 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 88.5309 calculate D2E/DX2 analytically ! ! A42 A(2,17,19) 102.3626 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 127.0665 calculate D2E/DX2 analytically ! ! A44 A(15,17,19) 108.9416 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 116.6318 calculate D2E/DX2 analytically ! ! A46 A(8,18,17) 104.207 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 105.8934 calculate D2E/DX2 analytically ! ! A48 A(15,20,21) 105.8935 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2574 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.9145 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.6059 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.9143 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.6051 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.4845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.4213 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1965 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9873 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 160.7861 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4038 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.8053 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.8428 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.8411 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0023 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.3458 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.107 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.6804 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5666 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9806 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.232 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.1913 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.7384 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.4742 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0711 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.4054 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 57.4418 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5595 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -63.964 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 179.0723 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2021 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.2744 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -63.6893 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.4086 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -160.7955 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1894 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.3935 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.9827 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.8131 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.6442 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.31 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.1444 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.2488 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.583 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9626 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.4933 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.1725 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.7181 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.387 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0892 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -57.4234 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 63.9801 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5437 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -179.0563 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.2566 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2196 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 63.707 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,18) -35.5792 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,18) -151.8249 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,18) 90.1321 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0223 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 124.2011 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.1358 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -124.2465 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.023 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 115.6401 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.0885 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -115.688 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0249 calculate D2E/DX2 analytically ! ! D65 D(7,8,18,17) -19.3496 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,16) 35.5635 calculate D2E/DX2 analytically ! ! D67 D(7,10,11,16) -90.148 calculate D2E/DX2 analytically ! ! D68 D(12,10,11,16) 151.8101 calculate D2E/DX2 analytically ! ! D69 D(10,11,16,15) 19.3919 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,11) -37.0316 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,11) 73.3424 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,11) -140.1327 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0105 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 101.4255 calculate D2E/DX2 analytically ! ! D75 D(3,15,17,19) -110.0172 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,2) -101.4209 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) 0.015 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,19) 148.5724 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,2) 109.9967 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,18) -148.5673 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,19) -0.01 calculate D2E/DX2 analytically ! ! D82 D(3,15,20,21) 123.7577 calculate D2E/DX2 analytically ! ! D83 D(16,15,20,21) -141.6373 calculate D2E/DX2 analytically ! ! D84 D(17,15,20,21) 10.6346 calculate D2E/DX2 analytically ! ! D85 D(2,17,18,8) 37.0117 calculate D2E/DX2 analytically ! ! D86 D(15,17,18,8) -73.3853 calculate D2E/DX2 analytically ! ! D87 D(19,17,18,8) 140.1161 calculate D2E/DX2 analytically ! ! D88 D(2,17,19,21) -123.7505 calculate D2E/DX2 analytically ! ! D89 D(15,17,19,21) -10.6188 calculate D2E/DX2 analytically ! ! D90 D(18,17,19,21) 141.6294 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,20) 17.1023 calculate D2E/DX2 analytically ! ! D92 D(17,19,21,22) -102.3631 calculate D2E/DX2 analytically ! ! D93 D(17,19,21,23) 136.025 calculate D2E/DX2 analytically ! ! D94 D(15,20,21,19) -17.1083 calculate D2E/DX2 analytically ! ! D95 D(15,20,21,22) 102.3572 calculate D2E/DX2 analytically ! ! D96 D(15,20,21,23) -136.0315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383101 0.000000 3 C 2.401412 2.731956 0.000000 4 C 1.410639 2.401398 1.383082 0.000000 5 H 1.086322 2.145044 3.377051 2.166329 0.000000 6 H 2.166328 3.377049 2.145012 1.086323 2.490276 7 C 2.517759 1.514360 2.558752 2.921560 3.490124 8 H 3.386777 2.155155 3.323786 3.843983 4.288277 9 H 3.001941 2.127560 3.278916 3.496529 3.861890 10 C 2.921641 2.558753 1.514350 2.517809 4.007377 11 H 3.843842 3.323517 2.155135 3.386701 4.921775 12 H 3.497004 3.279231 2.127580 3.002295 4.537943 13 H 3.384050 3.813127 1.088259 2.134382 4.267512 14 H 2.134385 1.088260 3.813140 3.384042 2.457149 15 C 3.155595 3.009765 2.297665 2.829517 3.897451 16 H 3.971956 3.695853 2.513751 3.462093 4.829733 17 C 2.829404 2.297302 3.009919 3.155669 3.426975 18 H 3.462231 2.513696 3.695944 3.972099 4.078819 19 O 3.068038 2.930499 3.852486 3.555548 3.225305 20 O 3.555197 3.852079 2.930868 3.068051 4.012335 21 C 3.694619 3.934587 3.935019 3.694847 3.832987 22 H 4.757413 4.847913 4.848299 4.757605 4.891009 23 H 3.742040 4.300184 4.300664 3.742322 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.007293 0.000000 8 H 4.921946 1.097490 0.000000 9 H 4.537409 1.097818 1.745334 0.000000 10 C 3.490166 1.557105 2.203032 2.180287 0.000000 11 H 4.288213 2.203044 2.343380 2.896076 1.097493 12 H 3.862226 2.180284 2.895787 2.278869 1.097821 13 H 2.457123 3.540199 4.210761 4.221116 2.218274 14 H 4.267522 2.218281 2.504600 2.584296 3.540184 15 C 3.427103 3.200524 3.334399 4.277668 2.843921 16 H 4.078631 3.445988 3.429883 4.494670 2.773005 17 C 3.897639 2.843842 2.806025 3.891477 3.200264 18 H 4.829968 2.773035 2.337741 3.752040 3.445640 19 O 4.012887 3.946339 4.026223 4.896676 4.374533 20 O 3.225393 4.374597 4.644800 5.402979 3.946418 21 C 3.833410 4.822201 5.006485 5.823887 4.822224 22 H 4.891375 5.639936 5.656601 6.680108 5.639914 23 H 3.611688 5.375555 5.721362 6.288616 5.375646 11 12 13 14 15 11 H 0.000000 12 H 1.745318 0.000000 13 H 2.504662 2.584207 0.000000 14 H 4.210457 4.221404 4.888687 0.000000 15 C 2.805727 3.891575 2.700255 3.749007 0.000000 16 H 2.337430 3.751869 2.633140 4.479873 1.080918 17 C 3.333708 4.277488 3.749194 2.699879 1.383887 18 H 3.428994 4.494336 4.479926 2.633142 2.210610 19 O 4.644283 5.403089 4.539012 3.067982 2.259781 20 O 4.026036 4.896861 3.068546 4.538517 1.392826 21 C 5.006131 5.824078 4.311300 4.310700 2.245617 22 H 5.656168 6.680196 5.128092 5.127554 2.866222 23 H 5.721116 6.288958 4.650411 4.649709 3.090158 16 17 18 19 20 16 H 0.000000 17 C 2.210676 0.000000 18 H 2.687034 1.080925 0.000000 19 O 3.256810 1.392866 2.111456 0.000000 20 O 2.111451 2.259770 3.256751 2.288168 0.000000 21 C 3.163668 2.245653 3.163651 1.420889 1.420882 22 H 3.567570 2.866307 3.567567 2.075760 2.075750 23 H 4.048314 3.090167 4.048307 2.063586 2.063569 21 22 23 21 C 0.000000 22 H 1.104758 0.000000 23 H 1.093821 1.806297 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546902 0.9995185 0.9277775 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.536931513979 -1.332381651143 2.771568607296 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 -1.536931513979 -1.332381651143 2.771568607296 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 -1.536931513979 -1.332381651143 2.771568607296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.536931513979 -1.332381651143 2.771568607296 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.080934567713 -2.581246835954 0.540933990311 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 -2.080934567713 -2.581246835954 0.540933990311 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 -2.080934567713 -2.581246835954 0.540933990311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.080934567713 -2.581246835954 0.540933990311 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081835830845 2.581401811163 0.540219673833 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 -2.081835830845 2.581401811163 0.540219673833 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 -2.081835830845 2.581401811163 0.540219673833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081835830845 2.581401811163 0.540219673833 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537394426538 1.333339731237 2.771154757273 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 -1.537394426538 1.333339731237 2.771154757273 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 -1.537394426538 1.333339731237 2.771154757273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537394426538 1.333339731237 2.771154757273 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.704002622474 -2.352104350594 4.346558963023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.704002622474 -2.352104350594 4.346558963023 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -0.704002622474 -2.352104350594 4.346558963023 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -0.704881220945 2.353835284727 4.345867323258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -0.704881220945 2.353835284727 4.345867323258 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -0.704881220945 2.353835284727 4.345867323258 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -3.935190511807 -1.471750779884 -1.335291939081 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 C7 Shell 24 SP 3 bf 72 - 75 -3.935190511807 -1.471750779884 -1.335291939081 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 C7 Shell 25 SP 1 bf 76 - 79 -3.935190511807 -1.471750779884 -1.335291939081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -3.935190511807 -1.471750779884 -1.335291939081 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -3.562079224295 -2.215170940133 -3.235135665682 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 87 - 87 -3.562079224295 -2.215170940133 -3.235135665682 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -3.562079224295 -2.215170940133 -3.235135665682 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 -5.831562829495 -2.153645176811 -0.842689469117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 -5.831562829495 -2.153645176811 -0.842689469117 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 -5.831562829495 -2.153645176811 -0.842689469117 0.1100000000D+01 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 -3.935277361561 1.470751230265 -1.336100741866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 97 - 100 -3.935277361561 1.470751230265 -1.336100741866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 101 - 104 -3.935277361561 1.470751230265 -1.336100741866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 -3.935277361561 1.470751230265 -1.336100741866 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -3.561447938911 2.213175485132 -3.236199581495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -3.561447938911 2.213175485132 -3.236199581495 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -3.561447938911 2.213175485132 -3.236199581495 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -5.831912315191 2.152793125921 -0.844696358270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -5.831912315191 2.152793125921 -0.844696358270 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -5.831912315191 2.152793125921 -0.844696358270 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -1.820647279614 4.619233333095 0.449308729032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -1.820647279614 4.619233333095 0.449308729032 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -1.820647279614 4.619233333095 0.449308729032 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.819252905509 -4.619046246340 0.450690118835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.819252905509 -4.619046246340 0.450690118835 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.819252905509 -4.619046246340 0.450690118835 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 1.425465602557 1.307516545446 -1.679838145986 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 1.425465602557 1.307516545446 -1.679838145986 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 1.425465602557 1.307516545446 -1.679838145986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 1.425465602557 1.307516545446 -1.679838145986 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 0.843505575164 2.538784630220 -3.202229864530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 0.843505575164 2.538784630220 -3.202229864530 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 0.843505575164 2.538784630220 -3.202229864530 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 56 S 6 bf 151 - 151 1.425342701349 -1.307650883411 -1.679564135696 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 C17 Shell 57 SP 3 bf 152 - 155 1.425342701349 -1.307650883411 -1.679564135696 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 C17 Shell 58 SP 1 bf 156 - 159 1.425342701349 -1.307650883411 -1.679564135696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 59 D 1 bf 160 - 165 1.425342701349 -1.307650883411 -1.679564135696 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 0.843603706931 -2.538973739535 -3.202014435751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 0.843603706931 -2.538973739535 -3.202014435751 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 0.843603706931 -2.538973739535 -3.202014435751 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.396500890208 -2.161984781747 -0.158778684365 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 O19 Shell 64 SP 3 bf 172 - 175 3.396500890208 -2.161984781747 -0.158778684365 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 O19 Shell 65 SP 1 bf 176 - 179 3.396500890208 -2.161984781747 -0.158778684365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.396500890208 -2.161984781747 -0.158778684365 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.396364944029 2.162026084289 -0.158946869990 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 O20 Shell 68 SP 3 bf 187 - 190 3.396364944029 2.162026084289 -0.158946869990 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 O20 Shell 69 SP 1 bf 191 - 194 3.396364944029 2.162026084289 -0.158946869990 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.396364944029 2.162026084289 -0.158946869990 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 4.890301109416 0.000098090622 0.392290022425 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 C21 Shell 72 SP 3 bf 202 - 205 4.890301109416 0.000098090622 0.392290022425 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 C21 Shell 73 SP 1 bf 206 - 209 4.890301109416 0.000098090622 0.392290022425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 4.890301109416 0.000098090622 0.392290022425 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 6.606835731949 0.000113163135 -0.795969769934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 6.606835731949 0.000113163135 -0.795969769934 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 6.606835731949 0.000113163135 -0.795969769934 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 5.397643443219 0.000211460802 2.396081914417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 5.397643443219 0.000211460802 2.396081914417 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 5.397643443219 0.000211460802 2.396081914417 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2857729472 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508383901 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.74D-07 8.96D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.61D-10 2.45D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.12D-13 8.35D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.66D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 392 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32226 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80004 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86687 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03543 1.05391 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13930 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29162 1.29975 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52499 1.53455 Alpha virt. eigenvalues -- 1.58712 1.61227 1.63178 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72602 1.75013 1.82864 1.84218 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92917 1.94404 1.94933 1.96433 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08376 2.10160 2.14051 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48473 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55438 2.55599 2.58407 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62666 2.65629 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74497 2.76872 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78801 2.85034 2.86850 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98240 3.05993 3.08744 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33202 3.35736 3.40857 3.41618 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25301 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00022 -0.00033 3 2PX -0.00002 0.00007 -0.00004 -0.00010 -0.00005 4 2PY 0.00000 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 6 3S 0.00071 -0.00062 0.00061 0.00019 0.00044 7 3PX 0.00007 -0.00009 0.00005 0.00014 0.00042 8 3PY 0.00022 -0.00021 -0.00014 0.00020 0.00129 9 3PZ -0.00019 0.00025 -0.00014 -0.00013 0.00061 10 4XX -0.00003 0.00008 -0.00003 -0.00016 -0.00016 11 4YY -0.00002 0.00005 0.00000 -0.00014 -0.00015 12 4ZZ -0.00001 0.00004 0.00001 -0.00017 -0.00014 13 4XY 0.00002 0.00000 -0.00002 0.00004 0.00009 14 4XZ 0.00000 -0.00002 0.00002 -0.00004 -0.00002 15 4YZ 0.00000 0.00001 -0.00001 0.00006 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 17 2S 0.00003 -0.00014 0.00008 -0.00039 -0.00096 18 2PX 0.00001 0.00005 0.00004 -0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00036 0.00100 -0.00056 0.00139 0.00430 22 3PX -0.00006 -0.00016 -0.00021 0.00081 0.00127 23 3PY -0.00017 0.00039 -0.00039 0.00029 0.00142 24 3PZ -0.00004 -0.00037 -0.00034 -0.00002 0.00039 25 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00002 -0.00001 0.00004 -0.00022 -0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 28 4XY 0.00000 -0.00001 -0.00002 0.00007 0.00012 29 4XZ -0.00001 0.00001 -0.00002 -0.00009 -0.00010 30 4YZ -0.00001 -0.00002 -0.00001 0.00000 -0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00026 32 2S -0.00014 -0.00001 0.00008 -0.00039 0.00096 33 2PX 0.00004 0.00002 0.00004 -0.00007 0.00005 34 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00106 -0.00007 -0.00055 0.00139 -0.00430 37 3PX -0.00013 -0.00010 -0.00021 0.00081 -0.00127 38 3PY -0.00042 0.00005 0.00039 -0.00029 0.00142 39 3PZ -0.00034 -0.00014 -0.00034 -0.00002 -0.00039 40 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00002 0.00004 -0.00022 0.00034 42 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 43 4XY 0.00001 0.00000 0.00002 -0.00007 0.00012 44 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00010 45 4YZ 0.00002 0.00001 0.00001 0.00000 -0.00001 46 4 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 47 2S 0.00007 -0.00004 -0.00003 -0.00022 0.00033 48 2PX 0.00007 0.00000 -0.00004 -0.00010 0.00005 49 2PY 0.00001 0.00000 0.00002 0.00005 0.00003 50 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 51 3S -0.00080 0.00051 0.00061 0.00019 -0.00044 52 3PX -0.00010 0.00005 0.00005 0.00014 -0.00042 53 3PY 0.00026 -0.00015 0.00014 -0.00020 0.00129 54 3PZ 0.00030 -0.00011 -0.00014 -0.00013 -0.00061 55 4XX 0.00008 -0.00001 -0.00003 -0.00016 0.00016 56 4YY 0.00006 0.00000 0.00000 -0.00014 0.00015 57 4ZZ 0.00004 0.00000 0.00001 -0.00017 0.00014 58 4XY 0.00001 -0.00001 0.00002 -0.00004 0.00009 59 4XZ -0.00002 0.00000 0.00002 -0.00004 0.00002 60 4YZ -0.00001 0.00000 0.00001 -0.00006 0.00001 61 5 H 1S -0.00002 0.00003 -0.00004 0.00007 0.00000 62 2S 0.00003 -0.00005 -0.00006 -0.00011 -0.00011 63 3PX -0.00001 0.00002 0.00000 -0.00005 -0.00005 64 3PY -0.00001 0.00000 0.00000 0.00002 -0.00003 65 3PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00003 66 6 H 1S 0.00004 -0.00001 -0.00004 0.00007 0.00000 67 2S -0.00006 0.00001 -0.00006 -0.00011 0.00011 68 3PX 0.00002 -0.00001 0.00000 -0.00005 0.00005 69 3PY 0.00000 0.00001 0.00000 -0.00002 -0.00003 70 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00003 71 7 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00006 72 2S -0.00005 0.00013 -0.00004 -0.00009 -0.00009 73 2PX -0.00002 0.00001 -0.00004 -0.00011 -0.00014 74 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00002 75 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 76 3S 0.00042 -0.00097 -0.00002 0.00023 -0.00042 77 3PX 0.00027 -0.00047 0.00023 0.00036 0.00049 78 3PY 0.00019 -0.00004 0.00020 -0.00005 -0.00021 79 3PZ 0.00003 -0.00018 0.00006 -0.00031 -0.00054 80 4XX -0.00002 0.00002 -0.00003 -0.00008 -0.00009 81 4YY 0.00000 0.00003 -0.00004 -0.00005 -0.00005 82 4ZZ -0.00001 0.00003 -0.00003 -0.00002 -0.00005 83 4XY 0.00001 0.00001 -0.00001 -0.00005 0.00000 84 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00000 85 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 86 8 H 1S -0.00003 0.00006 -0.00002 -0.00004 -0.00006 87 2S 0.00001 -0.00002 0.00008 -0.00039 -0.00028 88 3PX -0.00001 0.00001 -0.00002 -0.00004 -0.00003 89 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 90 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 91 9 H 1S 0.00001 0.00001 0.00003 0.00002 0.00007 92 2S 0.00009 -0.00009 0.00013 0.00036 0.00045 93 3PX 0.00000 0.00000 0.00001 0.00005 0.00005 94 3PY 0.00000 0.00000 0.00000 0.00002 0.00002 95 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00002 96 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 97 2S 0.00014 -0.00001 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0.89707 173 2PX 0.90385 174 2PY 0.96600 175 2PZ 1.04385 176 3S 1.02149 177 3PX 0.49058 178 3PY 0.56386 179 3PZ 0.60443 180 4XX 0.00234 181 4YY -0.00213 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 O 1S 1.99235 187 2S 0.89707 188 2PX 0.90387 189 2PY 0.96603 190 2PZ 1.04382 191 3S 1.02147 192 3PX 0.49059 193 3PY 0.56386 194 3PZ 0.60439 195 4XX 0.00234 196 4YY -0.00214 197 4ZZ -0.00825 198 4XY 0.00883 199 4XZ 0.00471 200 4YZ 0.00587 201 21 C 1S 1.99198 202 2S 0.71895 203 2PX 0.67304 204 2PY 0.53289 205 2PZ 0.76888 206 3S 0.41938 207 3PX 0.17461 208 3PY 0.09461 209 3PZ 0.26939 210 4XX -0.00121 211 4YY 0.00390 212 4ZZ -0.00471 213 4XY 0.02522 214 4XZ 0.01518 215 4YZ 0.01255 216 22 H 1S 0.54475 217 2S 0.35757 218 3PX 0.00574 219 3PY 0.00116 220 3PZ 0.00379 221 23 H 1S 0.54564 222 2S 0.33169 223 3PX 0.00209 224 3PY 0.00107 225 3PZ 0.00776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818211 0.559857 -0.045034 0.515918 0.376926 -0.048278 2 C 0.559857 4.967521 -0.024130 -0.045031 -0.047154 0.005745 3 C -0.045034 -0.024130 4.967453 0.559909 0.005745 -0.047154 4 C 0.515918 -0.045031 0.559909 4.818097 -0.048274 0.376924 5 H 0.376926 -0.047154 0.005745 -0.048274 0.643523 -0.007616 6 H -0.048278 0.005745 -0.047154 0.376924 -0.007616 0.643530 7 C -0.029266 0.370063 -0.037166 -0.028524 0.005447 -0.000059 8 H 0.003702 -0.037314 0.001762 0.000902 -0.000195 0.000016 9 H -0.005957 -0.035074 0.002361 0.001869 -0.000057 -0.000002 10 C -0.028531 -0.037158 0.370095 -0.029270 -0.000059 0.005447 11 H 0.000902 0.001758 -0.037321 0.003700 0.000016 -0.000195 12 H 0.001867 0.002366 -0.035075 -0.005950 -0.000001 -0.000057 13 H 0.007073 0.000183 0.372388 -0.037073 -0.000153 -0.008520 14 H -0.037075 0.372389 0.000183 0.007073 -0.008519 -0.000153 15 C -0.027210 -0.006196 0.111959 -0.014371 0.000268 -0.000074 16 H 0.001155 0.001523 -0.024664 -0.000236 0.000012 -0.000106 17 C -0.014392 0.111994 -0.006191 -0.027193 -0.000075 0.000268 18 H -0.000233 -0.024675 0.001523 0.001154 -0.000106 0.000012 19 O 0.001434 -0.020557 -0.000026 0.002487 0.000501 -0.000014 20 O 0.002493 -0.000028 -0.020541 0.001434 -0.000014 0.000500 21 C 0.002104 0.001017 0.001016 0.002101 0.000110 0.000110 22 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000002 23 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000092 7 8 9 10 11 12 1 C -0.029266 0.003702 -0.005957 -0.028531 0.000902 0.001867 2 C 0.370063 -0.037314 -0.035074 -0.037158 0.001758 0.002366 3 C -0.037166 0.001762 0.002361 0.370095 -0.037321 -0.035075 4 C -0.028524 0.000902 0.001869 -0.029270 0.003700 -0.005950 5 H 0.005447 -0.000195 -0.000057 -0.000059 0.000016 -0.000001 6 H -0.000059 0.000016 -0.000002 0.005447 -0.000195 -0.000057 7 C 4.967749 0.365187 0.378315 0.332937 -0.029228 -0.035256 8 H 0.365187 0.660560 -0.043605 -0.029231 -0.012933 0.004888 9 H 0.378315 -0.043605 0.635973 -0.035255 0.004891 -0.012370 10 C 0.332937 -0.029231 -0.035255 4.967722 0.365181 0.378315 11 H -0.029228 -0.012933 0.004891 0.365181 0.660583 -0.043612 12 H -0.035256 0.004888 -0.012370 0.378315 -0.043612 0.635984 13 H 0.005274 -0.000169 -0.000116 -0.051646 -0.001710 -0.000864 14 H -0.051642 -0.001713 -0.000862 0.005274 -0.000169 -0.000116 15 C -0.008332 0.000505 0.000406 -0.016293 -0.005769 0.002052 16 H 0.000207 -0.000488 0.000013 -0.002770 0.007397 -0.000262 17 C -0.016321 -0.005762 0.002053 -0.008327 0.000505 0.000407 18 H -0.002764 0.007393 -0.000262 0.000205 -0.000489 0.000013 19 O 0.000340 0.000146 -0.000026 0.000181 -0.000005 -0.000001 20 O 0.000182 -0.000005 -0.000001 0.000339 0.000147 -0.000026 21 C 0.000009 -0.000011 0.000000 0.000009 -0.000011 0.000000 22 H 0.000004 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007073 -0.037075 -0.027210 0.001155 -0.014392 -0.000233 2 C 0.000183 0.372389 -0.006196 0.001523 0.111994 -0.024675 3 C 0.372388 0.000183 0.111959 -0.024664 -0.006191 0.001523 4 C -0.037073 0.007073 -0.014371 -0.000236 -0.027193 0.001154 5 H -0.000153 -0.008519 0.000268 0.000012 -0.000075 -0.000106 6 H -0.008520 -0.000153 -0.000074 -0.000106 0.000268 0.000012 7 C 0.005274 -0.051642 -0.008332 0.000207 -0.016321 -0.002764 8 H -0.000169 -0.001713 0.000505 -0.000488 -0.005762 0.007393 9 H -0.000116 -0.000862 0.000406 0.000013 0.002053 -0.000262 10 C -0.051646 0.005274 -0.016293 -0.002770 -0.008327 0.000205 11 H -0.001710 -0.000169 -0.005769 0.007397 0.000505 -0.000489 12 H -0.000864 -0.000116 0.002052 -0.000262 0.000407 0.000013 13 H 0.641153 -0.000004 -0.008891 -0.000275 0.001023 -0.000047 14 H -0.000004 0.641147 0.001024 -0.000047 -0.008898 -0.000277 15 C -0.008891 0.001024 4.863834 0.375799 0.509247 -0.044829 16 H -0.000275 -0.000047 0.375799 0.596127 -0.044834 -0.000350 17 C 0.001023 -0.008898 0.509247 -0.044834 4.863877 0.375790 18 H -0.000047 -0.000277 -0.044829 -0.000350 0.375790 0.596152 19 O -0.000014 0.000674 -0.041707 0.002105 0.229501 -0.033543 20 O 0.000674 -0.000014 0.229512 -0.033540 -0.041710 0.002105 21 C -0.000070 -0.000071 -0.060593 0.005298 -0.060597 0.005298 22 H 0.000000 0.000000 0.004741 0.000717 0.004743 0.000718 23 H 0.000004 0.000004 0.004915 -0.000319 0.004912 -0.000319 19 20 21 22 23 1 C 0.001434 0.002493 0.002104 0.000171 -0.000030 2 C -0.020557 -0.000028 0.001017 -0.000104 0.000222 3 C -0.000026 -0.020541 0.001016 -0.000104 0.000222 4 C 0.002487 0.001434 0.002101 0.000171 -0.000030 5 H 0.000501 -0.000014 0.000110 0.000002 0.000092 6 H -0.000014 0.000500 0.000110 0.000002 0.000092 7 C 0.000340 0.000182 0.000009 0.000004 -0.000003 8 H 0.000146 -0.000005 -0.000011 0.000001 -0.000001 9 H -0.000026 -0.000001 0.000000 0.000000 0.000000 10 C 0.000181 0.000339 0.000009 0.000003 -0.000003 11 H -0.000005 0.000147 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000026 0.000000 0.000000 0.000000 13 H -0.000014 0.000674 -0.000070 0.000000 0.000004 14 H 0.000674 -0.000014 -0.000071 0.000000 0.000004 15 C -0.041707 0.229512 -0.060593 0.004741 0.004915 16 H 0.002105 -0.033540 0.005298 0.000717 -0.000319 17 C 0.229501 -0.041710 -0.060597 0.004743 0.004912 18 H -0.033543 0.002105 0.005298 0.000718 -0.000319 19 O 8.217385 -0.045893 0.265486 -0.049997 -0.033612 20 O -0.045893 8.217323 0.265484 -0.049994 -0.033611 21 C 0.265486 0.265484 4.533643 0.354455 0.379869 22 H -0.049997 -0.049994 0.354455 0.717088 -0.069607 23 H -0.033612 -0.033611 0.379869 -0.069607 0.635442 Mulliken charges: 1 1 C -0.055806 2 C -0.117217 3 C -0.117210 4 C -0.055787 5 H 0.079582 6 H 0.079581 7 C -0.187154 8 H 0.086364 9 H 0.107704 10 C -0.187169 11 H 0.086361 12 H 0.107697 13 H 0.081781 14 H 0.081791 15 C 0.130003 16 H 0.117537 17 C 0.129980 18 H 0.117530 19 O -0.494846 20 O -0.494816 21 C 0.305343 22 H 0.086990 23 H 0.111761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023775 2 C -0.035426 3 C -0.035429 4 C 0.023794 7 C 0.006914 10 C 0.006889 15 C 0.247540 17 C 0.247511 19 O -0.494846 20 O -0.494816 21 C 0.504094 APT charges: 1 1 C -0.427797 2 C -0.524126 3 C -0.524106 4 C -0.427792 5 H 0.454211 6 H 0.454242 7 C -0.870766 8 H 0.353872 9 H 0.560191 10 C -0.870729 11 H 0.353764 12 H 0.560250 13 H 0.447479 14 H 0.447453 15 C -0.326794 16 H 0.438296 17 C -0.326823 18 H 0.438300 19 O -0.307279 20 O -0.307224 21 C -0.565593 22 H 0.533222 23 H 0.437748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026415 2 C -0.076673 3 C -0.076627 4 C 0.026450 7 C 0.043298 10 C 0.043285 15 C 0.111503 17 C 0.111477 19 O -0.307279 20 O -0.307224 21 C 0.405377 Electronic spatial extent (au): = 1484.5311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0822 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4516 YY= -66.3479 ZZ= -62.1797 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5415 YY= -2.3548 ZZ= 1.8134 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8739 YYY= 0.0008 ZZZ= -0.9555 XYY= -4.1262 XXY= 0.0015 XXZ= 0.4503 XZZ= 10.9232 YZZ= 0.0013 YYZ= -2.7882 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8452 YYYY= -453.9230 ZZZZ= -375.3100 XXXY= 0.0069 XXXZ= 18.8814 YYYX= -0.0021 YYYZ= 0.0001 ZZZX= 10.4143 ZZZY= 0.0025 XXYY= -281.2535 XXZZ= -254.8947 YYZZ= -134.6247 XXYZ= -0.0020 YYXZ= 1.2667 ZZXY= 0.0001 N-N= 6.492857729472D+02 E-N=-2.463728064156D+03 KE= 4.958946195571D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168658 29.026278 2 O -19.168642 29.026374 3 O -10.286949 15.888969 4 O -10.237830 15.881346 5 O -10.237225 15.892869 6 O -10.186001 15.882232 7 O -10.185832 15.888494 8 O -10.185288 15.892366 9 O -10.185273 15.885651 10 O -10.169312 15.876962 11 O -10.168820 15.886701 12 O -1.102314 2.293210 13 O -1.006621 2.786100 14 O -0.831090 1.397117 15 O -0.761225 1.736975 16 O -0.736251 1.479453 17 O -0.730188 1.516978 18 O -0.641482 1.873025 19 O -0.607601 1.688350 20 O -0.606646 1.520811 21 O -0.585230 1.409150 22 O -0.528299 1.343716 23 O -0.500146 1.235615 24 O -0.494168 0.985944 25 O -0.470212 1.375184 26 O -0.452820 1.139070 27 O -0.450782 1.552637 28 O -0.439630 1.445077 29 O -0.408827 1.373797 30 O -0.396872 1.221308 31 O -0.388220 1.327201 32 O -0.379314 1.734770 33 O -0.362448 1.609726 34 O -0.351006 2.008976 35 O -0.345863 1.369709 36 O -0.328632 2.072746 37 O -0.322255 1.466246 38 O -0.316974 1.375526 39 O -0.274829 1.485569 40 O -0.196859 1.364825 41 O -0.190921 1.730260 42 V -0.005200 1.487578 43 V 0.014635 1.606588 44 V 0.080984 0.916310 45 V 0.108331 1.696303 46 V 0.112365 1.189542 47 V 0.119718 0.933910 48 V 0.130476 1.026711 49 V 0.133630 1.176985 50 V 0.144409 1.764242 51 V 0.154328 1.482233 52 V 0.169335 1.329667 53 V 0.171402 1.174279 54 V 0.174998 1.491891 55 V 0.179411 1.648511 56 V 0.197287 1.279413 57 V 0.203282 1.209693 58 V 0.211845 2.231805 59 V 0.242207 1.370253 60 V 0.242295 1.417796 61 V 0.247984 1.298536 62 V 0.304658 1.654464 63 V 0.315372 1.455466 64 V 0.326514 1.785884 65 V 0.374438 2.399243 66 V 0.432946 1.965933 67 V 0.468330 1.801571 68 V 0.479459 1.846016 69 V 0.483599 1.697273 70 V 0.501955 1.972962 71 V 0.528598 2.057692 72 V 0.531489 2.120648 73 V 0.545311 2.658186 74 V 0.568188 2.009668 75 V 0.571701 2.111199 76 V 0.574408 1.878225 77 V 0.579849 2.302213 78 V 0.604816 2.032062 79 V 0.617116 1.909325 80 V 0.643114 2.544354 81 V 0.649920 2.596744 82 V 0.678483 2.400232 83 V 0.685255 2.202271 84 V 0.719081 2.403469 85 V 0.731803 2.492656 86 V 0.737257 2.069768 87 V 0.756621 2.594901 88 V 0.793087 2.648114 89 V 0.800039 2.447603 90 V 0.812033 2.574449 91 V 0.825482 2.484911 92 V 0.832377 2.418348 93 V 0.834011 2.608160 94 V 0.842911 2.339143 95 V 0.846804 2.592454 96 V 0.866872 2.402161 97 V 0.868541 2.574898 98 V 0.878262 2.663513 99 V 0.883182 2.364500 100 V 0.885862 2.456164 101 V 0.903837 2.566349 102 V 0.934197 2.494648 103 V 0.937537 2.627601 104 V 0.962586 2.426147 105 V 0.972534 2.799393 106 V 1.007182 2.575037 107 V 1.035426 2.338779 108 V 1.053913 2.686166 109 V 1.108614 2.432944 110 V 1.109255 2.621298 111 V 1.127810 2.504016 112 V 1.139302 2.850244 113 V 1.175053 2.704221 114 V 1.188939 2.358172 115 V 1.243597 2.394491 116 V 1.268578 2.649236 117 V 1.291623 2.452595 118 V 1.299749 2.987347 119 V 1.351176 2.490917 120 V 1.355300 2.457216 121 V 1.392041 2.506872 122 V 1.418923 2.577439 123 V 1.439478 2.598801 124 V 1.467256 2.603686 125 V 1.524986 2.818019 126 V 1.534547 2.746144 127 V 1.587124 2.711120 128 V 1.612272 2.746527 129 V 1.631783 2.760361 130 V 1.672277 2.689907 131 V 1.691654 2.728319 132 V 1.692864 2.837468 133 V 1.726024 3.017829 134 V 1.750131 2.893583 135 V 1.828644 3.038884 136 V 1.842184 3.113478 137 V 1.848388 3.109196 138 V 1.874976 3.088039 139 V 1.878893 3.123826 140 V 1.893069 3.190956 141 V 1.894644 3.092075 142 V 1.928993 3.059707 143 V 1.929170 3.275258 144 V 1.944044 3.357104 145 V 1.949326 3.788410 146 V 1.964326 3.320385 147 V 1.979101 3.229035 148 V 2.006765 3.315998 149 V 2.009791 3.273743 150 V 2.044176 3.267775 151 V 2.044601 3.196569 152 V 2.055515 3.261517 153 V 2.083760 3.244352 154 V 2.101602 3.397188 155 V 2.140512 3.307192 156 V 2.170356 3.341003 157 V 2.178296 3.509460 158 V 2.244715 3.494211 159 V 2.249627 3.395904 160 V 2.263738 3.201329 161 V 2.276997 3.444324 162 V 2.299900 3.589995 163 V 2.320200 3.622375 164 V 2.337359 3.579467 165 V 2.366577 3.509980 166 V 2.375499 3.514787 167 V 2.383438 3.645307 168 V 2.419299 3.546151 169 V 2.429240 3.603382 170 V 2.452397 3.675892 171 V 2.454872 3.503484 172 V 2.477351 3.674538 173 V 2.484727 3.736480 174 V 2.499217 3.522373 175 V 2.530740 3.789682 176 V 2.542980 3.702098 177 V 2.554381 3.743652 178 V 2.555987 3.726654 179 V 2.584066 3.741519 180 V 2.591341 3.878037 181 V 2.595237 3.655176 182 V 2.613090 3.790476 183 V 2.626665 3.924494 184 V 2.656286 3.980186 185 V 2.706830 3.819790 186 V 2.731844 4.060918 187 V 2.740729 3.978228 188 V 2.744968 4.003920 189 V 2.768718 3.982991 190 V 2.774763 3.825242 191 V 2.778274 4.075513 192 V 2.788009 4.224842 193 V 2.850336 4.226627 194 V 2.868495 4.590003 195 V 2.891152 4.105072 196 V 2.926829 4.213271 197 V 2.962953 4.313965 198 V 2.982403 4.342961 199 V 3.059929 4.618653 200 V 3.087442 4.566758 201 V 3.138581 4.927179 202 V 3.232530 4.930055 203 V 3.242780 5.004746 204 V 3.254921 4.780666 205 V 3.272151 5.058906 206 V 3.283261 5.042709 207 V 3.332024 5.049400 208 V 3.357357 5.092827 209 V 3.408567 5.023745 210 V 3.416182 5.059349 211 V 3.468045 5.253451 212 V 3.543187 5.190233 213 V 3.646182 5.823300 214 V 3.760949 5.663590 215 V 4.060895 10.844913 216 V 4.193403 10.096480 217 V 4.253012 10.755301 218 V 4.384813 10.037703 219 V 4.407656 10.112845 220 V 4.486311 10.199589 221 V 4.505337 9.839887 222 V 4.582548 10.331108 223 V 4.693475 10.338315 224 V 4.780076 10.414944 225 V 5.042956 11.563824 Total kinetic energy from orbitals= 4.958946195571D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 164.578 -0.005 178.097 -17.137 -0.008 168.039 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 0.000001032 -0.000001154 -0.000004034 2 6 -0.000002828 0.000000873 0.000004222 3 6 0.000002320 -0.000000234 -0.000002232 4 6 -0.000000871 -0.000000183 0.000001250 5 1 -0.000001118 0.000000078 -0.000000333 6 1 -0.000001013 -0.000000338 -0.000000170 7 6 0.000002442 -0.000000568 -0.000000843 8 1 0.000001187 0.000000110 -0.000001015 9 1 0.000000065 -0.000000348 -0.000001904 10 6 -0.000001802 0.000001425 -0.000001133 11 1 0.000000906 0.000000160 -0.000001055 12 1 0.000000605 0.000000064 -0.000001758 13 1 -0.000001228 0.000000452 0.000001132 14 1 0.000000464 0.000000106 -0.000000437 15 6 -0.000000134 -0.000002713 0.000004561 16 1 0.000002147 -0.000001512 -0.000000688 17 6 0.000013617 0.000001323 -0.000001557 18 1 -0.000001016 -0.000000433 0.000001722 19 8 -0.000008816 0.000006196 0.000001852 20 8 -0.000006717 0.000003711 0.000001311 21 6 -0.000001381 -0.000006687 -0.000004415 22 1 0.000003189 -0.000000291 0.000003957 23 1 -0.000001048 -0.000000036 0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013617 RMS 0.000002935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008994 RMS 0.000001167 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 --- -0.02833 0.00047 0.00199 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03218 0.03493 0.03617 Eigenvalues --- 0.03814 0.03914 0.04383 0.04908 0.05098 Eigenvalues --- 0.05540 0.05862 0.06884 0.07122 0.08288 Eigenvalues --- 0.08904 0.09704 0.10245 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13084 0.14615 0.17289 Eigenvalues --- 0.21926 0.23058 0.24273 0.26639 0.28019 Eigenvalues --- 0.29518 0.29653 0.31030 0.32473 0.32589 Eigenvalues --- 0.32715 0.33034 0.34259 0.35025 0.35324 Eigenvalues --- 0.35329 0.35437 0.35752 0.35894 0.40453 Eigenvalues --- 0.41810 0.42796 0.43791 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D80 D90 1 0.54430 0.54413 0.15939 -0.15937 0.14193 D83 D1 D29 D13 D35 1 -0.14191 0.12526 -0.12523 -0.11897 0.11895 RFO step: Lambda0=7.446808621D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014489 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00000 0.00000 -0.00002 -0.00002 2.61367 R2 2.66572 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34127 0.00000 0.00000 0.00030 0.00030 4.34157 R7 2.61365 0.00000 0.00000 0.00002 0.00002 2.61367 R8 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 4.34196 0.00000 0.00000 -0.00039 -0.00039 4.34156 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R15 4.41769 0.00000 0.00000 -0.00023 -0.00023 4.41746 R16 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R17 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R18 4.41710 0.00000 0.00000 0.00036 0.00036 4.41746 R19 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R20 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R21 2.63206 0.00000 0.00000 0.00002 0.00002 2.63208 R22 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R23 2.63214 -0.00001 0.00000 -0.00005 -0.00005 2.63208 R24 2.68509 0.00000 0.00000 -0.00001 -0.00001 2.68508 R25 2.68508 0.00000 0.00000 0.00001 0.00001 2.68508 R26 2.08769 0.00000 0.00000 0.00000 0.00000 2.08770 R27 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A1 2.06877 0.00000 0.00000 0.00002 0.00002 2.06879 A2 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A3 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A4 2.10500 0.00000 0.00000 0.00006 0.00006 2.10505 A5 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A6 1.69939 0.00000 0.00000 -0.00010 -0.00010 1.69929 A7 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.64511 0.00000 0.00000 -0.00008 -0.00008 1.64503 A9 1.73704 0.00000 0.00000 0.00004 0.00004 1.73708 A10 2.10510 0.00000 0.00000 -0.00005 -0.00005 2.10505 A11 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A12 1.69922 0.00000 0.00000 0.00007 0.00007 1.69929 A13 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A14 1.64492 0.00000 0.00000 0.00011 0.00011 1.64503 A15 1.73709 0.00000 0.00000 -0.00001 -0.00001 1.73708 A16 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06879 A17 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09654 0.00000 0.00000 0.00001 0.00001 2.09656 A19 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A20 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A21 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A22 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83810 A23 1.93714 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A25 1.77095 0.00000 0.00000 0.00014 0.00014 1.77109 A26 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A27 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A28 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A29 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A30 1.90575 0.00000 0.00000 0.00001 0.00001 1.90575 A31 1.83808 0.00000 0.00000 0.00002 0.00002 1.83810 A32 1.77123 0.00000 0.00000 -0.00014 -0.00014 1.77109 A33 1.54488 0.00000 0.00000 0.00017 0.00017 1.54505 A34 1.86847 0.00000 0.00000 0.00009 0.00009 1.86856 A35 1.78663 0.00000 0.00000 -0.00008 -0.00008 1.78655 A36 2.21786 0.00000 0.00000 -0.00008 -0.00008 2.21779 A37 2.03566 0.00000 0.00000 -0.00001 -0.00001 2.03565 A38 1.90142 0.00000 0.00000 -0.00001 -0.00001 1.90140 A39 1.81875 0.00000 0.00000 -0.00003 -0.00003 1.81872 A40 1.86864 0.00000 0.00000 -0.00008 -0.00008 1.86856 A41 1.54516 0.00000 0.00000 -0.00011 -0.00011 1.54505 A42 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A43 2.21773 0.00000 0.00000 0.00006 0.00006 2.21779 A44 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A45 2.03561 0.00000 0.00000 0.00004 0.00004 2.03565 A46 1.81876 0.00000 0.00000 -0.00003 -0.00003 1.81872 A47 1.84819 0.00000 0.00000 0.00000 0.00000 1.84818 A48 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A49 1.87199 0.00000 0.00000 -0.00001 -0.00001 1.87199 A50 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A51 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A52 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A53 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A54 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92830 D1 -0.58331 0.00000 0.00000 0.00011 0.00011 -0.58320 D2 2.98794 0.00000 0.00000 -0.00005 -0.00005 2.98789 D3 1.15170 0.00000 0.00000 -0.00003 -0.00003 1.15166 D4 2.80625 0.00000 0.00000 0.00009 0.00009 2.80633 D5 0.09431 0.00000 0.00000 -0.00008 -0.00008 0.09424 D6 -1.74193 0.00000 0.00000 -0.00006 -0.00006 -1.74199 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.89450 0.00000 0.00000 0.00002 0.00002 -2.89449 D9 2.89447 0.00000 0.00000 0.00001 0.00001 2.89448 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 2.72875 0.00000 0.00000 -0.00032 -0.00032 2.72843 D12 -1.55521 0.00000 0.00000 -0.00033 -0.00033 -1.55555 D13 0.55293 0.00000 0.00000 -0.00032 -0.00032 0.55261 D14 -0.83019 0.00000 0.00000 -0.00016 -0.00016 -0.83036 D15 1.16903 0.00000 0.00000 -0.00018 -0.00018 1.16886 D16 -3.00602 0.00000 0.00000 -0.00016 -0.00016 -3.00618 D17 0.96327 0.00000 0.00000 -0.00016 -0.00016 0.96311 D18 2.96249 0.00000 0.00000 -0.00017 -0.00017 2.96232 D19 -1.21255 0.00000 0.00000 -0.00016 -0.00016 -1.21271 D20 -0.99608 0.00000 0.00000 -0.00017 -0.00017 -0.99624 D21 3.04395 0.00000 0.00000 -0.00017 -0.00017 3.04378 D22 1.00255 0.00000 0.00000 -0.00019 -0.00019 1.00236 D23 1.12678 0.00000 0.00000 -0.00014 -0.00014 1.12664 D24 -1.11638 0.00000 0.00000 -0.00015 -0.00015 -1.11653 D25 3.12540 0.00000 0.00000 -0.00016 -0.00016 3.12524 D26 -3.11021 0.00000 0.00000 -0.00015 -0.00015 -3.11036 D27 0.92981 0.00000 0.00000 -0.00016 -0.00016 0.92966 D28 -1.11159 0.00000 0.00000 -0.00017 -0.00017 -1.11176 D29 0.58309 0.00000 0.00000 0.00011 0.00011 0.58320 D30 -2.80641 0.00000 0.00000 0.00008 0.00008 -2.80633 D31 -2.98782 0.00000 0.00000 -0.00007 -0.00007 -2.98789 D32 -0.09413 0.00000 0.00000 -0.00010 -0.00010 -0.09424 D33 -1.15162 0.00000 0.00000 -0.00005 -0.00005 -1.15166 D34 1.74207 0.00000 0.00000 -0.00008 -0.00008 1.74199 D35 -0.55230 0.00000 0.00000 -0.00031 -0.00031 -0.55261 D36 -2.72812 0.00000 0.00000 -0.00030 -0.00030 -2.72843 D37 1.55586 0.00000 0.00000 -0.00032 -0.00032 1.55554 D38 3.00631 0.00000 0.00000 -0.00013 -0.00013 3.00618 D39 0.83048 0.00000 0.00000 -0.00012 -0.00012 0.83036 D40 -1.16872 0.00000 0.00000 -0.00014 -0.00014 -1.16885 D41 1.21289 0.00000 0.00000 -0.00017 -0.00017 1.21271 D42 -0.96294 0.00000 0.00000 -0.00016 -0.00016 -0.96311 D43 -2.96214 0.00000 0.00000 -0.00018 -0.00018 -2.96232 D44 -3.04363 0.00000 0.00000 -0.00015 -0.00015 -3.04378 D45 0.99639 0.00000 0.00000 -0.00015 -0.00015 0.99624 D46 -1.00223 0.00000 0.00000 -0.00013 -0.00013 -1.00236 D47 1.11666 0.00000 0.00000 -0.00013 -0.00013 1.11653 D48 -1.12650 0.00000 0.00000 -0.00013 -0.00013 -1.12664 D49 -3.12512 0.00000 0.00000 -0.00012 -0.00012 -3.12524 D50 -0.92950 0.00000 0.00000 -0.00015 -0.00015 -0.92966 D51 3.11052 0.00000 0.00000 -0.00015 -0.00015 3.11036 D52 1.11190 0.00000 0.00000 -0.00014 -0.00014 1.11176 D53 -0.62097 0.00000 0.00000 0.00014 0.00014 -0.62083 D54 -2.64984 0.00000 0.00000 0.00013 0.00013 -2.64972 D55 1.57310 0.00000 0.00000 0.00014 0.00014 1.57324 D56 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D57 2.16772 0.00000 0.00000 0.00039 0.00039 2.16811 D58 -2.09676 0.00000 0.00000 0.00041 0.00041 -2.09636 D59 -2.16851 0.00000 0.00000 0.00040 0.00040 -2.16811 D60 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D61 2.01830 0.00000 0.00000 0.00042 0.00042 2.01872 D62 2.09594 0.00000 0.00000 0.00042 0.00042 2.09636 D63 -2.01914 0.00000 0.00000 0.00042 0.00042 -2.01872 D64 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D65 -0.33771 0.00000 0.00000 -0.00035 -0.00035 -0.33806 D66 0.62070 0.00000 0.00000 0.00013 0.00013 0.62083 D67 -1.57338 0.00000 0.00000 0.00014 0.00014 -1.57324 D68 2.64959 0.00000 0.00000 0.00013 0.00013 2.64971 D69 0.33845 0.00000 0.00000 -0.00039 -0.00039 0.33807 D70 -0.64632 0.00000 0.00000 0.00018 0.00018 -0.64614 D71 1.28007 0.00000 0.00000 0.00041 0.00041 1.28048 D72 -2.44578 0.00000 0.00000 0.00019 0.00019 -2.44559 D73 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D74 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D75 -1.92016 0.00000 0.00000 0.00023 0.00023 -1.91993 D76 -1.77013 0.00000 0.00000 -0.00008 -0.00008 -1.77021 D77 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D78 2.59308 0.00000 0.00000 -0.00003 -0.00003 2.59305 D79 1.91981 0.00000 0.00000 0.00012 0.00012 1.91993 D80 -2.59299 0.00000 0.00000 -0.00006 -0.00006 -2.59305 D81 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D82 2.15998 0.00000 0.00000 -0.00005 -0.00005 2.15993 D83 -2.47204 0.00000 0.00000 0.00010 0.00010 -2.47194 D84 0.18561 0.00000 0.00000 -0.00010 -0.00010 0.18551 D85 0.64598 0.00000 0.00000 0.00016 0.00016 0.64614 D86 -1.28082 0.00000 0.00000 0.00034 0.00034 -1.28048 D87 2.44549 0.00000 0.00000 0.00010 0.00010 2.44558 D88 -2.15985 0.00000 0.00000 -0.00008 -0.00008 -2.15993 D89 -0.18533 0.00000 0.00000 -0.00017 -0.00017 -0.18551 D90 2.47190 0.00000 0.00000 0.00004 0.00004 2.47194 D91 0.29849 0.00000 0.00000 0.00011 0.00011 0.29860 D92 -1.78657 0.00000 0.00000 0.00008 0.00008 -1.78650 D93 2.37408 0.00000 0.00000 0.00009 0.00009 2.37418 D94 -0.29860 0.00000 0.00000 0.00000 0.00000 -0.29860 D95 1.78647 0.00000 0.00000 0.00003 0.00003 1.78650 D96 -2.37420 0.00000 0.00000 0.00002 0.00002 -2.37418 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.676908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2973 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5144 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2977 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5571 -DE/DX = 0.0 ! ! R15 R(8,18) 2.3377 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0975 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0978 -DE/DX = 0.0 ! ! R18 R(11,16) 2.3374 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0809 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3839 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0809 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1048 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.532 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1246 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7967 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6075 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9756 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3681 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9669 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.2576 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.5253 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6134 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.9769 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3582 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9671 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.2471 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.528 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5344 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7965 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1231 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1845 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0099 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.824 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.316 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9902 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1917 -DE/DX = 0.0 ! ! A25 A(7,8,18) 101.468 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.8244 -DE/DX = 0.0 ! ! A27 A(3,10,11) 110.1833 -DE/DX = 0.0 ! ! A28 A(3,10,12) 108.0119 -DE/DX = 0.0 ! ! A29 A(7,10,11) 110.9909 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.1913 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.3142 -DE/DX = 0.0 ! ! A32 A(10,11,16) 101.4841 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.5152 -DE/DX = 0.0 ! ! A34 A(3,15,17) 107.0555 -DE/DX = 0.0 ! ! A35 A(3,15,20) 102.3665 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.0741 -DE/DX = 0.0 ! ! A37 A(16,15,20) 116.635 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.9431 -DE/DX = 0.0 ! ! A39 A(11,16,15) 104.2066 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.0653 -DE/DX = 0.0 ! ! A41 A(2,17,18) 88.5309 -DE/DX = 0.0 ! ! A42 A(2,17,19) 102.3626 -DE/DX = 0.0 ! ! A43 A(15,17,18) 127.0665 -DE/DX = 0.0 ! ! A44 A(15,17,19) 108.9416 -DE/DX = 0.0 ! ! A45 A(18,17,19) 116.6318 -DE/DX = 0.0 ! ! A46 A(8,18,17) 104.207 -DE/DX = 0.0 ! ! A47 A(17,19,21) 105.8934 -DE/DX = 0.0 ! ! A48 A(15,20,21) 105.8935 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2574 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.9145 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.6059 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.9143 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.6051 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.4845 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.4213 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1965 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9873 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 160.7861 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4038 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.8053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.8428 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.8411 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.3458 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.107 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.6804 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5666 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9806 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.232 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.1913 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.7384 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.4742 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0711 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.4054 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 57.4418 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5595 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -63.964 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 179.0723 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2021 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.2744 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -63.6893 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.4086 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -160.7955 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1894 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.3935 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.9827 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.8131 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.6442 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.31 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.1444 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.2488 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.583 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9626 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.4933 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.1725 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.7181 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.387 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0892 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -57.4234 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 63.9801 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5437 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -179.0563 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.2566 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2196 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 63.707 -DE/DX = 0.0 ! ! D53 D(2,7,8,18) -35.5792 -DE/DX = 0.0 ! ! D54 D(9,7,8,18) -151.8249 -DE/DX = 0.0 ! ! D55 D(10,7,8,18) 90.1321 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) -0.0223 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 124.2011 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -120.1358 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -124.2465 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) -0.023 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 115.6401 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 120.0885 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -115.688 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) -0.0249 -DE/DX = 0.0 ! ! D65 D(7,8,18,17) -19.3496 -DE/DX = 0.0 ! ! D66 D(3,10,11,16) 35.5635 -DE/DX = 0.0 ! ! D67 D(7,10,11,16) -90.148 -DE/DX = 0.0 ! ! D68 D(12,10,11,16) 151.8101 -DE/DX = 0.0 ! ! D69 D(10,11,16,15) 19.3919 -DE/DX = 0.0 ! ! D70 D(3,15,16,11) -37.0316 -DE/DX = 0.0 ! ! D71 D(17,15,16,11) 73.3424 -DE/DX = 0.0 ! ! D72 D(20,15,16,11) -140.1327 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0105 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 101.4255 -DE/DX = 0.0 ! ! D75 D(3,15,17,19) -110.0172 -DE/DX = 0.0 ! ! D76 D(16,15,17,2) -101.4209 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) 0.015 -DE/DX = 0.0 ! ! D78 D(16,15,17,19) 148.5724 -DE/DX = 0.0 ! ! D79 D(20,15,17,2) 109.9967 -DE/DX = 0.0 ! ! D80 D(20,15,17,18) -148.5673 -DE/DX = 0.0 ! ! D81 D(20,15,17,19) -0.01 -DE/DX = 0.0 ! ! D82 D(3,15,20,21) 123.7577 -DE/DX = 0.0 ! ! D83 D(16,15,20,21) -141.6373 -DE/DX = 0.0 ! ! D84 D(17,15,20,21) 10.6346 -DE/DX = 0.0 ! ! D85 D(2,17,18,8) 37.0117 -DE/DX = 0.0 ! ! D86 D(15,17,18,8) -73.3853 -DE/DX = 0.0 ! ! D87 D(19,17,18,8) 140.1161 -DE/DX = 0.0 ! ! D88 D(2,17,19,21) -123.7505 -DE/DX = 0.0 ! ! D89 D(15,17,19,21) -10.6188 -DE/DX = 0.0 ! ! D90 D(18,17,19,21) 141.6294 -DE/DX = 0.0 ! ! D91 D(17,19,21,20) 17.1023 -DE/DX = 0.0 ! ! D92 D(17,19,21,22) -102.3631 -DE/DX = 0.0 ! ! D93 D(17,19,21,23) 136.025 -DE/DX = 0.0 ! ! D94 D(15,20,21,19) -17.1083 -DE/DX = 0.0 ! ! D95 D(15,20,21,22) 102.3572 -DE/DX = 0.0 ! ! D96 D(15,20,21,23) -136.0315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383101 0.000000 3 C 2.401412 2.731956 0.000000 4 C 1.410639 2.401398 1.383082 0.000000 5 H 1.086322 2.145044 3.377051 2.166329 0.000000 6 H 2.166328 3.377049 2.145012 1.086323 2.490276 7 C 2.517759 1.514360 2.558752 2.921560 3.490124 8 H 3.386777 2.155155 3.323786 3.843983 4.288277 9 H 3.001941 2.127560 3.278916 3.496529 3.861890 10 C 2.921641 2.558753 1.514350 2.517809 4.007377 11 H 3.843842 3.323517 2.155135 3.386701 4.921775 12 H 3.497004 3.279231 2.127580 3.002295 4.537943 13 H 3.384050 3.813127 1.088259 2.134382 4.267512 14 H 2.134385 1.088260 3.813140 3.384042 2.457149 15 C 3.155595 3.009765 2.297665 2.829517 3.897451 16 H 3.971956 3.695853 2.513751 3.462093 4.829733 17 C 2.829404 2.297302 3.009919 3.155669 3.426975 18 H 3.462231 2.513696 3.695944 3.972099 4.078819 19 O 3.068038 2.930499 3.852486 3.555548 3.225305 20 O 3.555197 3.852079 2.930868 3.068051 4.012335 21 C 3.694619 3.934587 3.935019 3.694847 3.832987 22 H 4.757413 4.847913 4.848299 4.757605 4.891009 23 H 3.742040 4.300184 4.300664 3.742322 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.007293 0.000000 8 H 4.921946 1.097490 0.000000 9 H 4.537409 1.097818 1.745334 0.000000 10 C 3.490166 1.557105 2.203032 2.180287 0.000000 11 H 4.288213 2.203044 2.343380 2.896076 1.097493 12 H 3.862226 2.180284 2.895787 2.278869 1.097821 13 H 2.457123 3.540199 4.210761 4.221116 2.218274 14 H 4.267522 2.218281 2.504600 2.584296 3.540184 15 C 3.427103 3.200524 3.334399 4.277668 2.843921 16 H 4.078631 3.445988 3.429883 4.494670 2.773005 17 C 3.897639 2.843842 2.806025 3.891477 3.200264 18 H 4.829968 2.773035 2.337741 3.752040 3.445640 19 O 4.012887 3.946339 4.026223 4.896676 4.374533 20 O 3.225393 4.374597 4.644800 5.402979 3.946418 21 C 3.833410 4.822201 5.006485 5.823887 4.822224 22 H 4.891375 5.639936 5.656601 6.680108 5.639914 23 H 3.611688 5.375555 5.721362 6.288616 5.375646 11 12 13 14 15 11 H 0.000000 12 H 1.745318 0.000000 13 H 2.504662 2.584207 0.000000 14 H 4.210457 4.221404 4.888687 0.000000 15 C 2.805727 3.891575 2.700255 3.749007 0.000000 16 H 2.337430 3.751869 2.633140 4.479873 1.080918 17 C 3.333708 4.277488 3.749194 2.699879 1.383887 18 H 3.428994 4.494336 4.479926 2.633142 2.210610 19 O 4.644283 5.403089 4.539012 3.067982 2.259781 20 O 4.026036 4.896861 3.068546 4.538517 1.392826 21 C 5.006131 5.824078 4.311300 4.310700 2.245617 22 H 5.656168 6.680196 5.128092 5.127554 2.866222 23 H 5.721116 6.288958 4.650411 4.649709 3.090158 16 17 18 19 20 16 H 0.000000 17 C 2.210676 0.000000 18 H 2.687034 1.080925 0.000000 19 O 3.256810 1.392866 2.111456 0.000000 20 O 2.111451 2.259770 3.256751 2.288168 0.000000 21 C 3.163668 2.245653 3.163651 1.420889 1.420882 22 H 3.567570 2.866307 3.567567 2.075760 2.075750 23 H 4.048314 3.090167 4.048307 2.063586 2.063569 21 22 23 21 C 0.000000 22 H 1.104758 0.000000 23 H 1.093821 1.806297 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546902 0.9995185 0.9277775 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|23 -Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine pop=full gfprint||Title Card Required ||0,1|C,-0.813309,-0.705066,1.466651|C,-1.101183,-1.365937,0.28625|C,- 1.10166,1.366019,0.285872|C,-0.813554,0.705573,1.466432|H,-0.372542,-1 .24468,2.3001|H,-0.373007,1.245596,2.299734|C,-2.082413,-0.778817,-0.7 06606|H,-1.884971,-1.172218,-1.71196|H,-3.08593,-1.13966,-0.445932|C,- 2.082459,0.778288,-0.707034|H,-1.884637,1.171162,-1.712523|H,-3.086115 ,1.139209,-0.446994|H,-0.963445,2.444393,0.237764|H,-0.962707,-2.44429 4,0.238495|C,0.754324,0.691908,-0.888932|H,0.446364,1.343467,-1.694547 |C,0.754259,-0.691979,-0.888787|H,0.446416,-1.343567,-1.694433|O,1.797 351,-1.144073,-0.084022|O,1.797279,1.144095,-0.084111|C,2.587836,0.000 052,0.207591|H,3.496187,0.00006,-0.421209|H,2.85631,0.000112,1.267952| |Version=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=3.756e-009|RM SF=2.935e-006|Dipole=-0.0529237,0.0000489,-0.4257769|Polar=0.,0.,0.,0. ,0.,0.|Quadrupole=0.4025549,-1.7507509,1.348196,0.0004417,2.1059172,0. 0001073|PG=C01 [X(C9H12O2)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 16 minutes 25.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:44:26 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.813309,-0.705066,1.466651 C,0,-1.101183,-1.365937,0.28625 C,0,-1.10166,1.366019,0.285872 C,0,-0.813554,0.705573,1.466432 H,0,-0.372542,-1.24468,2.3001 H,0,-0.373007,1.245596,2.299734 C,0,-2.082413,-0.778817,-0.706606 H,0,-1.884971,-1.172218,-1.71196 H,0,-3.08593,-1.13966,-0.445932 C,0,-2.082459,0.778288,-0.707034 H,0,-1.884637,1.171162,-1.712523 H,0,-3.086115,1.139209,-0.446994 H,0,-0.963445,2.444393,0.237764 H,0,-0.962707,-2.444294,0.238495 C,0,0.754324,0.691908,-0.888932 H,0,0.446364,1.343467,-1.694547 C,0,0.754259,-0.691979,-0.888787 H,0,0.446416,-1.343567,-1.694433 O,0,1.797351,-1.144073,-0.084022 O,0,1.797279,1.144095,-0.084111 C,0,2.587836,0.000052,0.207591 H,0,3.496187,0.00006,-0.421209 H,0,2.85631,0.000112,1.267952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2973 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2977 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(8,18) 2.3377 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0978 calculate D2E/DX2 analytically ! ! R18 R(11,16) 2.3374 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0809 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1048 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.532 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1246 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7967 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6075 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9756 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3681 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9669 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.2576 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.5253 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6134 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.9769 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3582 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9671 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.2471 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.528 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5344 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7965 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1231 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1845 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0099 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.824 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.316 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9902 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1917 calculate D2E/DX2 analytically ! ! A25 A(7,8,18) 101.468 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.8244 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 110.1833 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 108.0119 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.9909 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.1913 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.3142 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 101.4841 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.5152 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.0555 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.3665 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.0741 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 116.635 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 108.9431 calculate D2E/DX2 analytically ! ! A39 A(11,16,15) 104.2066 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 107.0653 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 88.5309 calculate D2E/DX2 analytically ! ! A42 A(2,17,19) 102.3626 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 127.0665 calculate D2E/DX2 analytically ! ! A44 A(15,17,19) 108.9416 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 116.6318 calculate D2E/DX2 analytically ! ! A46 A(8,18,17) 104.207 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 105.8934 calculate D2E/DX2 analytically ! ! A48 A(15,20,21) 105.8935 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2574 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.9145 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.6059 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.9143 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.6051 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.4845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.4213 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1965 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9873 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 160.7861 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4038 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.8053 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.8428 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.8411 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0023 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.3458 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.107 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.6804 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5666 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9806 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.232 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.1913 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.7384 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.4742 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0711 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.4054 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 57.4418 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5595 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -63.964 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 179.0723 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2021 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.2744 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -63.6893 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.4086 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -160.7955 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1894 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.3935 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.9827 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.8131 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.6442 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.31 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.1444 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.2488 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.583 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9626 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.4933 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.1725 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.7181 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.387 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0892 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -57.4234 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 63.9801 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5437 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -179.0563 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.2566 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2196 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 63.707 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,18) -35.5792 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,18) -151.8249 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,18) 90.1321 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0223 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 124.2011 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.1358 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -124.2465 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.023 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 115.6401 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.0885 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -115.688 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0249 calculate D2E/DX2 analytically ! ! D65 D(7,8,18,17) -19.3496 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,16) 35.5635 calculate D2E/DX2 analytically ! ! D67 D(7,10,11,16) -90.148 calculate D2E/DX2 analytically ! ! D68 D(12,10,11,16) 151.8101 calculate D2E/DX2 analytically ! ! D69 D(10,11,16,15) 19.3919 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,11) -37.0316 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,11) 73.3424 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,11) -140.1327 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0105 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 101.4255 calculate D2E/DX2 analytically ! ! D75 D(3,15,17,19) -110.0172 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,2) -101.4209 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) 0.015 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,19) 148.5724 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,2) 109.9967 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,18) -148.5673 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,19) -0.01 calculate D2E/DX2 analytically ! ! D82 D(3,15,20,21) 123.7577 calculate D2E/DX2 analytically ! ! D83 D(16,15,20,21) -141.6373 calculate D2E/DX2 analytically ! ! D84 D(17,15,20,21) 10.6346 calculate D2E/DX2 analytically ! ! D85 D(2,17,18,8) 37.0117 calculate D2E/DX2 analytically ! ! D86 D(15,17,18,8) -73.3853 calculate D2E/DX2 analytically ! ! D87 D(19,17,18,8) 140.1161 calculate D2E/DX2 analytically ! ! D88 D(2,17,19,21) -123.7505 calculate D2E/DX2 analytically ! ! D89 D(15,17,19,21) -10.6188 calculate D2E/DX2 analytically ! ! D90 D(18,17,19,21) 141.6294 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,20) 17.1023 calculate D2E/DX2 analytically ! ! D92 D(17,19,21,22) -102.3631 calculate D2E/DX2 analytically ! ! D93 D(17,19,21,23) 136.025 calculate D2E/DX2 analytically ! ! D94 D(15,20,21,19) -17.1083 calculate D2E/DX2 analytically ! ! D95 D(15,20,21,22) 102.3572 calculate D2E/DX2 analytically ! ! D96 D(15,20,21,23) -136.0315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383101 0.000000 3 C 2.401412 2.731956 0.000000 4 C 1.410639 2.401398 1.383082 0.000000 5 H 1.086322 2.145044 3.377051 2.166329 0.000000 6 H 2.166328 3.377049 2.145012 1.086323 2.490276 7 C 2.517759 1.514360 2.558752 2.921560 3.490124 8 H 3.386777 2.155155 3.323786 3.843983 4.288277 9 H 3.001941 2.127560 3.278916 3.496529 3.861890 10 C 2.921641 2.558753 1.514350 2.517809 4.007377 11 H 3.843842 3.323517 2.155135 3.386701 4.921775 12 H 3.497004 3.279231 2.127580 3.002295 4.537943 13 H 3.384050 3.813127 1.088259 2.134382 4.267512 14 H 2.134385 1.088260 3.813140 3.384042 2.457149 15 C 3.155595 3.009765 2.297665 2.829517 3.897451 16 H 3.971956 3.695853 2.513751 3.462093 4.829733 17 C 2.829404 2.297302 3.009919 3.155669 3.426975 18 H 3.462231 2.513696 3.695944 3.972099 4.078819 19 O 3.068038 2.930499 3.852486 3.555548 3.225305 20 O 3.555197 3.852079 2.930868 3.068051 4.012335 21 C 3.694619 3.934587 3.935019 3.694847 3.832987 22 H 4.757413 4.847913 4.848299 4.757605 4.891009 23 H 3.742040 4.300184 4.300664 3.742322 3.611139 6 7 8 9 10 6 H 0.000000 7 C 4.007293 0.000000 8 H 4.921946 1.097490 0.000000 9 H 4.537409 1.097818 1.745334 0.000000 10 C 3.490166 1.557105 2.203032 2.180287 0.000000 11 H 4.288213 2.203044 2.343380 2.896076 1.097493 12 H 3.862226 2.180284 2.895787 2.278869 1.097821 13 H 2.457123 3.540199 4.210761 4.221116 2.218274 14 H 4.267522 2.218281 2.504600 2.584296 3.540184 15 C 3.427103 3.200524 3.334399 4.277668 2.843921 16 H 4.078631 3.445988 3.429883 4.494670 2.773005 17 C 3.897639 2.843842 2.806025 3.891477 3.200264 18 H 4.829968 2.773035 2.337741 3.752040 3.445640 19 O 4.012887 3.946339 4.026223 4.896676 4.374533 20 O 3.225393 4.374597 4.644800 5.402979 3.946418 21 C 3.833410 4.822201 5.006485 5.823887 4.822224 22 H 4.891375 5.639936 5.656601 6.680108 5.639914 23 H 3.611688 5.375555 5.721362 6.288616 5.375646 11 12 13 14 15 11 H 0.000000 12 H 1.745318 0.000000 13 H 2.504662 2.584207 0.000000 14 H 4.210457 4.221404 4.888687 0.000000 15 C 2.805727 3.891575 2.700255 3.749007 0.000000 16 H 2.337430 3.751869 2.633140 4.479873 1.080918 17 C 3.333708 4.277488 3.749194 2.699879 1.383887 18 H 3.428994 4.494336 4.479926 2.633142 2.210610 19 O 4.644283 5.403089 4.539012 3.067982 2.259781 20 O 4.026036 4.896861 3.068546 4.538517 1.392826 21 C 5.006131 5.824078 4.311300 4.310700 2.245617 22 H 5.656168 6.680196 5.128092 5.127554 2.866222 23 H 5.721116 6.288958 4.650411 4.649709 3.090158 16 17 18 19 20 16 H 0.000000 17 C 2.210676 0.000000 18 H 2.687034 1.080925 0.000000 19 O 3.256810 1.392866 2.111456 0.000000 20 O 2.111451 2.259770 3.256751 2.288168 0.000000 21 C 3.163668 2.245653 3.163651 1.420889 1.420882 22 H 3.567570 2.866307 3.567567 2.075760 2.075750 23 H 4.048314 3.090167 4.048307 2.063586 2.063569 21 22 23 21 C 0.000000 22 H 1.104758 0.000000 23 H 1.093821 1.806297 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813309 -0.705066 1.466651 2 6 0 -1.101183 -1.365937 0.286250 3 6 0 -1.101660 1.366019 0.285872 4 6 0 -0.813554 0.705573 1.466432 5 1 0 -0.372542 -1.244680 2.300100 6 1 0 -0.373007 1.245596 2.299734 7 6 0 -2.082413 -0.778817 -0.706606 8 1 0 -1.884971 -1.172218 -1.711960 9 1 0 -3.085930 -1.139660 -0.445932 10 6 0 -2.082459 0.778288 -0.707034 11 1 0 -1.884637 1.171162 -1.712523 12 1 0 -3.086115 1.139209 -0.446994 13 1 0 -0.963445 2.444393 0.237764 14 1 0 -0.962707 -2.444294 0.238495 15 6 0 0.754324 0.691908 -0.888932 16 1 0 0.446364 1.343467 -1.694547 17 6 0 0.754259 -0.691979 -0.888787 18 1 0 0.446416 -1.343567 -1.694433 19 8 0 1.797351 -1.144073 -0.084022 20 8 0 1.797279 1.144095 -0.084111 21 6 0 2.587836 0.000052 0.207591 22 1 0 3.496187 0.000060 -0.421209 23 1 0 2.856310 0.000112 1.267952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546902 0.9995185 0.9277775 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.536931513979 -1.332381651143 2.771568607296 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 -1.536931513979 -1.332381651143 2.771568607296 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 -1.536931513979 -1.332381651143 2.771568607296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.536931513979 -1.332381651143 2.771568607296 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.080934567713 -2.581246835954 0.540933990311 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 -2.080934567713 -2.581246835954 0.540933990311 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 -2.080934567713 -2.581246835954 0.540933990311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.080934567713 -2.581246835954 0.540933990311 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081835830845 2.581401811163 0.540219673833 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 -2.081835830845 2.581401811163 0.540219673833 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 -2.081835830845 2.581401811163 0.540219673833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081835830845 2.581401811163 0.540219673833 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537394426538 1.333339731237 2.771154757273 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 -1.537394426538 1.333339731237 2.771154757273 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 -1.537394426538 1.333339731237 2.771154757273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537394426538 1.333339731237 2.771154757273 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.704002622474 -2.352104350594 4.346558963023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.704002622474 -2.352104350594 4.346558963023 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -0.704002622474 -2.352104350594 4.346558963023 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -0.704881220945 2.353835284727 4.345867323258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -0.704881220945 2.353835284727 4.345867323258 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -0.704881220945 2.353835284727 4.345867323258 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -3.935190511807 -1.471750779884 -1.335291939081 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 C7 Shell 24 SP 3 bf 72 - 75 -3.935190511807 -1.471750779884 -1.335291939081 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 C7 Shell 25 SP 1 bf 76 - 79 -3.935190511807 -1.471750779884 -1.335291939081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -3.935190511807 -1.471750779884 -1.335291939081 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -3.562079224295 -2.215170940133 -3.235135665682 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 87 - 87 -3.562079224295 -2.215170940133 -3.235135665682 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -3.562079224295 -2.215170940133 -3.235135665682 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 -5.831562829495 -2.153645176811 -0.842689469117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 -5.831562829495 -2.153645176811 -0.842689469117 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 -5.831562829495 -2.153645176811 -0.842689469117 0.1100000000D+01 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 -3.935277361561 1.470751230265 -1.336100741866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 97 - 100 -3.935277361561 1.470751230265 -1.336100741866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 101 - 104 -3.935277361561 1.470751230265 -1.336100741866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 -3.935277361561 1.470751230265 -1.336100741866 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -3.561447938911 2.213175485132 -3.236199581495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -3.561447938911 2.213175485132 -3.236199581495 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -3.561447938911 2.213175485132 -3.236199581495 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -5.831912315191 2.152793125921 -0.844696358270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -5.831912315191 2.152793125921 -0.844696358270 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -5.831912315191 2.152793125921 -0.844696358270 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -1.820647279614 4.619233333095 0.449308729032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -1.820647279614 4.619233333095 0.449308729032 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -1.820647279614 4.619233333095 0.449308729032 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.819252905509 -4.619046246340 0.450690118835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.819252905509 -4.619046246340 0.450690118835 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.819252905509 -4.619046246340 0.450690118835 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 1.425465602557 1.307516545446 -1.679838145986 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 1.425465602557 1.307516545446 -1.679838145986 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 1.425465602557 1.307516545446 -1.679838145986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 1.425465602557 1.307516545446 -1.679838145986 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 0.843505575164 2.538784630220 -3.202229864530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 0.843505575164 2.538784630220 -3.202229864530 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 0.843505575164 2.538784630220 -3.202229864530 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 56 S 6 bf 151 - 151 1.425342701349 -1.307650883411 -1.679564135696 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 C17 Shell 57 SP 3 bf 152 - 155 1.425342701349 -1.307650883411 -1.679564135696 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 C17 Shell 58 SP 1 bf 156 - 159 1.425342701349 -1.307650883411 -1.679564135696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 59 D 1 bf 160 - 165 1.425342701349 -1.307650883411 -1.679564135696 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 0.843603706931 -2.538973739535 -3.202014435751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 0.843603706931 -2.538973739535 -3.202014435751 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 0.843603706931 -2.538973739535 -3.202014435751 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.396500890208 -2.161984781747 -0.158778684365 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 O19 Shell 64 SP 3 bf 172 - 175 3.396500890208 -2.161984781747 -0.158778684365 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 O19 Shell 65 SP 1 bf 176 - 179 3.396500890208 -2.161984781747 -0.158778684365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.396500890208 -2.161984781747 -0.158778684365 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.396364944029 2.162026084289 -0.158946869990 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 O20 Shell 68 SP 3 bf 187 - 190 3.396364944029 2.162026084289 -0.158946869990 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 O20 Shell 69 SP 1 bf 191 - 194 3.396364944029 2.162026084289 -0.158946869990 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.396364944029 2.162026084289 -0.158946869990 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 4.890301109416 0.000098090622 0.392290022425 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 C21 Shell 72 SP 3 bf 202 - 205 4.890301109416 0.000098090622 0.392290022425 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 C21 Shell 73 SP 1 bf 206 - 209 4.890301109416 0.000098090622 0.392290022425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 4.890301109416 0.000098090622 0.392290022425 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 6.606835731949 0.000113163135 -0.795969769934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 6.606835731949 0.000113163135 -0.795969769934 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 6.606835731949 0.000113163135 -0.795969769934 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 5.397643443219 0.000211460802 2.396081914417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 5.397643443219 0.000211460802 2.396081914417 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 5.397643443219 0.000211460802 2.396081914417 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2857729472 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\TS_631G_freeze_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383901 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.70D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32226 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80004 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86687 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03543 1.05391 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13930 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29162 1.29975 1.35118 1.35530 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52499 1.53455 Alpha virt. eigenvalues -- 1.58712 1.61227 1.63178 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72602 1.75013 1.82864 1.84218 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92917 1.94404 1.94933 1.96433 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08376 2.10160 2.14051 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48473 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55438 2.55599 2.58407 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62666 2.65629 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74497 2.76872 2.77476 2.77827 Alpha virt. eigenvalues -- 2.78801 2.85034 2.86850 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98240 3.05993 3.08744 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33202 3.35736 3.40857 3.41618 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19340 Alpha virt. eigenvalues -- 4.25301 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00022 -0.00033 3 2PX -0.00002 0.00007 -0.00004 -0.00010 -0.00005 4 2PY 0.00000 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 6 3S 0.00071 -0.00062 0.00061 0.00019 0.00044 7 3PX 0.00007 -0.00009 0.00005 0.00014 0.00042 8 3PY 0.00022 -0.00021 -0.00014 0.00020 0.00129 9 3PZ -0.00019 0.00025 -0.00014 -0.00013 0.00061 10 4XX -0.00003 0.00008 -0.00003 -0.00016 -0.00016 11 4YY -0.00002 0.00005 0.00000 -0.00014 -0.00015 12 4ZZ -0.00001 0.00004 0.00001 -0.00017 -0.00014 13 4XY 0.00002 0.00000 -0.00002 0.00004 0.00009 14 4XZ 0.00000 -0.00002 0.00002 -0.00004 -0.00002 15 4YZ 0.00000 0.00001 -0.00001 0.00006 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 17 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0.00006 0.00013 0.00036 -0.00045 118 3PX 0.00000 0.00000 0.00001 0.00005 -0.00005 119 3PY 0.00000 0.00000 0.00000 -0.00002 0.00002 120 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00002 121 13 H 1S 0.00000 0.00000 -0.00001 -0.00005 0.00007 122 2S 0.00007 0.00000 -0.00013 -0.00008 0.00002 123 3PX 0.00002 0.00001 0.00002 -0.00006 0.00011 124 3PY 0.00000 -0.00001 0.00001 -0.00004 0.00004 125 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00001 126 14 H 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00007 127 2S -0.00002 0.00006 -0.00013 -0.00008 -0.00002 128 3PX 0.00000 0.00002 0.00002 -0.00006 -0.00011 129 3PY 0.00001 0.00000 -0.00001 0.00004 0.00004 130 3PZ 0.00000 0.00002 0.00002 0.00000 0.00001 131 15 C 1S 0.00001 0.00000 -0.00012 0.70226 -0.70218 132 2S 0.00026 0.00011 -0.00039 0.03459 -0.03559 133 2PX 0.00026 -0.00001 0.00006 0.00042 -0.00030 134 2PY 0.00015 0.00004 0.00014 0.00030 0.00003 135 2PZ 0.00021 0.00001 0.00002 0.00050 -0.00057 136 3S -0.00205 -0.00012 0.00104 -0.00727 0.01921 137 3PX 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208 3PY 0.00021 -0.00001 0.00008 -0.00002 0.00001 209 3PZ 0.00022 -0.00004 0.00007 0.00020 0.00046 210 4XX 0.00014 -0.00003 -0.00007 0.00000 0.00000 211 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 212 4ZZ -0.00008 0.00005 -0.00004 -0.00001 0.00001 213 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 214 4XZ 0.00008 -0.00001 0.00001 -0.00001 0.00007 215 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 216 22 H 1S -0.00001 -0.00001 0.00002 0.00001 0.00000 217 2S -0.00031 -0.00033 -0.00015 0.00003 -0.00002 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 222 2S -0.00021 0.00069 0.00002 0.00017 -0.00004 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 21 C 1S 2.05021 202 2S -0.01485 0.35204 203 2PX 0.00000 0.00000 0.38569 204 2PY 0.00000 0.00000 0.00000 0.29404 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.45346 206 3S -0.02634 0.20228 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.06867 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.03763 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.08462 210 4XX -0.00113 -0.00498 0.00000 0.00000 0.00000 211 4YY -0.00104 -0.00717 0.00000 0.00000 0.00000 212 4ZZ -0.00110 -0.00561 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00185 0.03257 0.06317 0.00000 0.03551 217 2S -0.00111 0.01505 0.04013 0.00000 0.02575 218 3PX -0.00014 0.00198 0.00074 0.00000 0.00164 219 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 220 3PZ -0.00008 0.00112 0.00149 0.00000 -0.00003 221 23 H 1S -0.00200 0.03568 0.00440 0.00000 0.09776 222 2S -0.00160 0.02251 0.00145 0.00000 0.06095 223 3PX -0.00001 0.00014 0.00066 0.00000 0.00050 224 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 225 3PZ -0.00023 0.00308 0.00042 0.00000 0.00244 206 207 208 209 210 206 3S 0.21204 207 3PX 0.00000 0.04957 208 3PY 0.00000 0.00000 0.02491 209 3PZ 0.00000 0.00000 0.00000 0.05792 210 4XX -0.00240 0.00000 0.00000 0.00000 0.00239 211 4YY -0.00768 0.00000 0.00000 0.00000 -0.00030 212 4ZZ -0.00096 0.00000 0.00000 0.00000 -0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.04103 0.02588 0.00000 0.01270 0.00264 217 2S 0.02516 0.01696 0.00000 0.00936 0.00541 218 3PX 0.00086 -0.00004 0.00000 0.00027 0.00001 219 3PY 0.00000 0.00000 0.00020 0.00000 0.00000 220 3PZ 0.00053 0.00028 0.00000 0.00009 -0.00003 221 23 H 1S 0.03850 0.00437 0.00000 0.04089 -0.00158 222 2S 0.02550 0.00358 0.00000 0.03455 -0.00419 223 3PX 0.00002 0.00028 0.00000 0.00008 0.00001 224 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 225 3PZ 0.00132 0.00012 0.00000 0.00009 -0.00007 211 212 213 214 215 211 4YY 0.00349 212 4ZZ -0.00043 0.00237 213 4XY 0.00000 0.00000 0.00355 214 4XZ 0.00000 0.00000 0.00000 0.00205 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 216 22 H 1S -0.00148 -0.00100 0.00000 0.00404 0.00000 217 2S -0.00364 -0.00237 0.00000 0.00122 0.00000 218 3PX -0.00001 -0.00011 0.00000 0.00007 0.00000 219 3PY 0.00000 0.00000 -0.00006 0.00000 0.00005 220 3PZ -0.00003 0.00000 0.00000 0.00001 0.00000 221 23 H 1S -0.00136 0.00563 0.00000 0.00122 0.00000 222 2S -0.00233 0.00610 0.00000 0.00038 0.00000 223 3PX 0.00001 -0.00002 0.00000 -0.00007 0.00000 224 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 225 3PZ -0.00006 0.00006 0.00000 0.00002 0.00000 216 217 218 219 220 216 22 H 1S 0.22765 217 2S 0.13195 0.22488 218 3PX 0.00000 0.00000 0.00035 219 3PY 0.00000 0.00000 0.00000 0.00007 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 221 23 H 1S -0.00069 -0.01267 -0.00001 0.00000 0.00007 222 2S -0.01140 -0.04518 -0.00009 0.00000 0.00018 223 3PX 0.00002 0.00013 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00004 -0.00003 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22788 222 2S 0.11902 0.16886 223 3PX 0.00000 0.00000 0.00013 224 3PY 0.00000 0.00000 0.00000 0.00006 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70957 3 2PX 0.60573 4 2PY 0.74791 5 2PZ 0.71899 6 3S 0.49299 7 3PX 0.40006 8 3PY 0.19156 9 3PZ 0.20154 10 4XX -0.02170 11 4YY -0.00111 12 4ZZ -0.00426 13 4XY 0.00628 14 4XZ 0.00476 15 4YZ 0.01149 16 2 C 1S 1.99271 17 2S 0.70430 18 2PX 0.60213 19 2PY 0.72175 20 2PZ 0.69713 21 3S 0.59363 22 3PX 0.33579 23 3PY 0.23418 24 3PZ 0.24066 25 4XX -0.01624 26 4YY -0.00176 27 4ZZ -0.00557 28 4XY 0.00353 29 4XZ 0.00787 30 4YZ 0.00711 31 3 C 1S 1.99271 32 2S 0.70431 33 2PX 0.60210 34 2PY 0.72174 35 2PZ 0.69718 36 3S 0.59359 37 3PX 0.33588 38 3PY 0.23414 39 3PZ 0.24063 40 4XX -0.01625 41 4YY -0.00176 42 4ZZ -0.00556 43 4XY 0.00353 44 4XZ 0.00787 45 4YZ 0.00711 46 4 C 1S 1.99202 47 2S 0.70958 48 2PX 0.60571 49 2PY 0.74791 50 2PZ 0.71900 51 3S 0.49298 52 3PX 0.40006 53 3PY 0.19156 54 3PZ 0.20153 55 4XX -0.02170 56 4YY -0.00111 57 4ZZ -0.00426 58 4XY 0.00628 59 4XZ 0.00476 60 4YZ 0.01149 61 5 H 1S 0.53809 62 2S 0.36934 63 3PX 0.00385 64 3PY 0.00353 65 3PZ 0.00561 66 6 H 1S 0.53809 67 2S 0.36934 68 3PX 0.00385 69 3PY 0.00353 70 3PZ 0.00561 71 7 C 1S 1.99227 72 2S 0.68618 73 2PX 0.70621 74 2PY 0.68370 75 2PZ 0.70752 76 3S 0.57360 77 3PX 0.29141 78 3PY 0.25754 79 3PZ 0.28567 80 4XX -0.00591 81 4YY -0.00427 82 4ZZ -0.00581 83 4XY 0.00671 84 4XZ 0.00532 85 4YZ 0.00702 86 8 H 1S 0.53739 87 2S 0.36439 88 3PX 0.00258 89 3PY 0.00281 90 3PZ 0.00646 91 9 H 1S 0.53340 92 2S 0.34684 93 3PX 0.00652 94 3PY 0.00279 95 3PZ 0.00275 96 10 C 1S 1.99227 97 2S 0.68618 98 2PX 0.70622 99 2PY 0.68370 100 2PZ 0.70752 101 3S 0.57360 102 3PX 0.29143 103 3PY 0.25752 104 3PZ 0.28567 105 4XX -0.00591 106 4YY -0.00427 107 4ZZ -0.00581 108 4XY 0.00671 109 4XZ 0.00532 110 4YZ 0.00702 111 11 H 1S 0.53739 112 2S 0.36440 113 3PX 0.00258 114 3PY 0.00281 115 3PZ 0.00646 116 12 H 1S 0.53340 117 2S 0.34685 118 3PX 0.00652 119 3PY 0.00279 120 3PZ 0.00274 121 13 H 1S 0.53782 122 2S 0.36761 123 3PX 0.00279 124 3PY 0.00785 125 3PZ 0.00214 126 14 H 1S 0.53782 127 2S 0.36760 128 3PX 0.00279 129 3PY 0.00785 130 3PZ 0.00214 131 15 C 1S 1.99226 132 2S 0.70640 133 2PX 0.60574 134 2PY 0.75263 135 2PZ 0.64093 136 3S 0.47662 137 3PX 0.26584 138 3PY 0.16789 139 3PZ 0.24145 140 4XX -0.00765 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01158 145 4YZ 0.01242 146 16 H 1S 0.53365 147 2S 0.33537 148 3PX 0.00314 149 3PY 0.00425 150 3PZ 0.00604 151 17 C 1S 1.99226 152 2S 0.70639 153 2PX 0.60573 154 2PY 0.75263 155 2PZ 0.64093 156 3S 0.47665 157 3PX 0.26582 158 3PY 0.16790 159 3PZ 0.24146 160 4XX -0.00764 161 4YY 0.00028 162 4ZZ -0.00839 163 4XY 0.01199 164 4XZ 0.01159 165 4YZ 0.01242 166 18 H 1S 0.53366 167 2S 0.33538 168 3PX 0.00314 169 3PY 0.00425 170 3PZ 0.00604 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90385 174 2PY 0.96600 175 2PZ 1.04385 176 3S 1.02149 177 3PX 0.49058 178 3PY 0.56386 179 3PZ 0.60443 180 4XX 0.00234 181 4YY -0.00213 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 O 1S 1.99235 187 2S 0.89707 188 2PX 0.90387 189 2PY 0.96603 190 2PZ 1.04382 191 3S 1.02147 192 3PX 0.49059 193 3PY 0.56386 194 3PZ 0.60439 195 4XX 0.00234 196 4YY -0.00214 197 4ZZ -0.00825 198 4XY 0.00883 199 4XZ 0.00471 200 4YZ 0.00587 201 21 C 1S 1.99198 202 2S 0.71895 203 2PX 0.67304 204 2PY 0.53289 205 2PZ 0.76888 206 3S 0.41938 207 3PX 0.17461 208 3PY 0.09461 209 3PZ 0.26939 210 4XX -0.00121 211 4YY 0.00390 212 4ZZ -0.00471 213 4XY 0.02522 214 4XZ 0.01518 215 4YZ 0.01255 216 22 H 1S 0.54475 217 2S 0.35757 218 3PX 0.00574 219 3PY 0.00116 220 3PZ 0.00379 221 23 H 1S 0.54564 222 2S 0.33169 223 3PX 0.00209 224 3PY 0.00107 225 3PZ 0.00776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818211 0.559857 -0.045034 0.515918 0.376926 -0.048278 2 C 0.559857 4.967522 -0.024130 -0.045031 -0.047154 0.005745 3 C -0.045034 -0.024130 4.967453 0.559909 0.005745 -0.047154 4 C 0.515918 -0.045031 0.559909 4.818097 -0.048274 0.376924 5 H 0.376926 -0.047154 0.005745 -0.048274 0.643523 -0.007616 6 H -0.048278 0.005745 -0.047154 0.376924 -0.007616 0.643530 7 C -0.029266 0.370063 -0.037166 -0.028524 0.005447 -0.000059 8 H 0.003702 -0.037314 0.001762 0.000902 -0.000195 0.000016 9 H -0.005957 -0.035074 0.002361 0.001869 -0.000057 -0.000002 10 C -0.028531 -0.037158 0.370095 -0.029270 -0.000059 0.005447 11 H 0.000902 0.001758 -0.037321 0.003700 0.000016 -0.000195 12 H 0.001867 0.002366 -0.035075 -0.005950 -0.000001 -0.000057 13 H 0.007073 0.000183 0.372388 -0.037073 -0.000153 -0.008520 14 H -0.037075 0.372389 0.000183 0.007073 -0.008519 -0.000153 15 C -0.027210 -0.006196 0.111959 -0.014371 0.000268 -0.000074 16 H 0.001155 0.001523 -0.024664 -0.000236 0.000012 -0.000106 17 C -0.014392 0.111994 -0.006191 -0.027193 -0.000075 0.000268 18 H -0.000233 -0.024675 0.001523 0.001154 -0.000106 0.000012 19 O 0.001434 -0.020557 -0.000026 0.002487 0.000501 -0.000014 20 O 0.002493 -0.000028 -0.020541 0.001434 -0.000014 0.000500 21 C 0.002104 0.001017 0.001016 0.002101 0.000110 0.000110 22 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000002 23 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000092 7 8 9 10 11 12 1 C -0.029266 0.003702 -0.005957 -0.028531 0.000902 0.001867 2 C 0.370063 -0.037314 -0.035074 -0.037158 0.001758 0.002366 3 C -0.037166 0.001762 0.002361 0.370095 -0.037321 -0.035075 4 C -0.028524 0.000902 0.001869 -0.029270 0.003700 -0.005950 5 H 0.005447 -0.000195 -0.000057 -0.000059 0.000016 -0.000001 6 H -0.000059 0.000016 -0.000002 0.005447 -0.000195 -0.000057 7 C 4.967749 0.365187 0.378315 0.332937 -0.029228 -0.035256 8 H 0.365187 0.660560 -0.043605 -0.029231 -0.012933 0.004888 9 H 0.378315 -0.043605 0.635973 -0.035255 0.004891 -0.012370 10 C 0.332937 -0.029231 -0.035255 4.967722 0.365181 0.378315 11 H -0.029228 -0.012933 0.004891 0.365181 0.660583 -0.043612 12 H -0.035256 0.004888 -0.012370 0.378315 -0.043612 0.635984 13 H 0.005274 -0.000169 -0.000116 -0.051646 -0.001710 -0.000864 14 H -0.051642 -0.001713 -0.000862 0.005274 -0.000169 -0.000116 15 C -0.008332 0.000505 0.000406 -0.016293 -0.005769 0.002052 16 H 0.000207 -0.000488 0.000013 -0.002770 0.007397 -0.000262 17 C -0.016321 -0.005762 0.002053 -0.008327 0.000505 0.000407 18 H -0.002764 0.007393 -0.000262 0.000205 -0.000489 0.000013 19 O 0.000340 0.000146 -0.000026 0.000181 -0.000005 -0.000001 20 O 0.000182 -0.000005 -0.000001 0.000339 0.000147 -0.000026 21 C 0.000009 -0.000011 0.000000 0.000009 -0.000011 0.000000 22 H 0.000004 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007073 -0.037075 -0.027210 0.001155 -0.014392 -0.000233 2 C 0.000183 0.372389 -0.006196 0.001523 0.111994 -0.024675 3 C 0.372388 0.000183 0.111959 -0.024664 -0.006191 0.001523 4 C -0.037073 0.007073 -0.014371 -0.000236 -0.027193 0.001154 5 H -0.000153 -0.008519 0.000268 0.000012 -0.000075 -0.000106 6 H -0.008520 -0.000153 -0.000074 -0.000106 0.000268 0.000012 7 C 0.005274 -0.051642 -0.008332 0.000207 -0.016321 -0.002764 8 H -0.000169 -0.001713 0.000505 -0.000488 -0.005762 0.007393 9 H -0.000116 -0.000862 0.000406 0.000013 0.002053 -0.000262 10 C -0.051646 0.005274 -0.016293 -0.002770 -0.008327 0.000205 11 H -0.001710 -0.000169 -0.005769 0.007397 0.000505 -0.000489 12 H -0.000864 -0.000116 0.002052 -0.000262 0.000407 0.000013 13 H 0.641153 -0.000004 -0.008891 -0.000275 0.001023 -0.000047 14 H -0.000004 0.641146 0.001024 -0.000047 -0.008898 -0.000277 15 C -0.008891 0.001024 4.863833 0.375799 0.509247 -0.044829 16 H -0.000275 -0.000047 0.375799 0.596127 -0.044834 -0.000350 17 C 0.001023 -0.008898 0.509247 -0.044834 4.863877 0.375790 18 H -0.000047 -0.000277 -0.044829 -0.000350 0.375790 0.596152 19 O -0.000014 0.000674 -0.041707 0.002105 0.229501 -0.033543 20 O 0.000674 -0.000014 0.229512 -0.033540 -0.041710 0.002105 21 C -0.000070 -0.000071 -0.060593 0.005298 -0.060597 0.005298 22 H 0.000000 0.000000 0.004741 0.000717 0.004743 0.000718 23 H 0.000004 0.000004 0.004915 -0.000319 0.004912 -0.000319 19 20 21 22 23 1 C 0.001434 0.002493 0.002104 0.000171 -0.000030 2 C -0.020557 -0.000028 0.001017 -0.000104 0.000222 3 C -0.000026 -0.020541 0.001016 -0.000104 0.000222 4 C 0.002487 0.001434 0.002101 0.000171 -0.000030 5 H 0.000501 -0.000014 0.000110 0.000002 0.000092 6 H -0.000014 0.000500 0.000110 0.000002 0.000092 7 C 0.000340 0.000182 0.000009 0.000004 -0.000003 8 H 0.000146 -0.000005 -0.000011 0.000001 -0.000001 9 H -0.000026 -0.000001 0.000000 0.000000 0.000000 10 C 0.000181 0.000339 0.000009 0.000003 -0.000003 11 H -0.000005 0.000147 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000026 0.000000 0.000000 0.000000 13 H -0.000014 0.000674 -0.000070 0.000000 0.000004 14 H 0.000674 -0.000014 -0.000071 0.000000 0.000004 15 C -0.041707 0.229512 -0.060593 0.004741 0.004915 16 H 0.002105 -0.033540 0.005298 0.000717 -0.000319 17 C 0.229501 -0.041710 -0.060597 0.004743 0.004912 18 H -0.033543 0.002105 0.005298 0.000718 -0.000319 19 O 8.217385 -0.045893 0.265486 -0.049997 -0.033612 20 O -0.045893 8.217323 0.265484 -0.049994 -0.033611 21 C 0.265486 0.265484 4.533643 0.354455 0.379869 22 H -0.049997 -0.049994 0.354455 0.717088 -0.069607 23 H -0.033612 -0.033611 0.379869 -0.069607 0.635442 Mulliken charges: 1 1 C -0.055807 2 C -0.117218 3 C -0.117210 4 C -0.055787 5 H 0.079582 6 H 0.079581 7 C -0.187154 8 H 0.086365 9 H 0.107704 10 C -0.187169 11 H 0.086361 12 H 0.107697 13 H 0.081781 14 H 0.081791 15 C 0.130003 16 H 0.117537 17 C 0.129980 18 H 0.117530 19 O -0.494846 20 O -0.494816 21 C 0.305343 22 H 0.086990 23 H 0.111761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023775 2 C -0.035426 3 C -0.035429 4 C 0.023794 7 C 0.006914 10 C 0.006889 15 C 0.247540 17 C 0.247510 19 O -0.494846 20 O -0.494816 21 C 0.504094 APT charges: 1 1 C -0.070116 2 C 0.094643 3 C 0.094552 4 C -0.069954 5 H 0.009611 6 H 0.009607 7 C 0.091080 8 H -0.044353 9 H -0.050455 10 C 0.091085 11 H -0.044356 12 H -0.050452 13 H -0.021809 14 H -0.021795 15 C 0.310223 16 H 0.011990 17 C 0.310187 18 H 0.011999 19 O -0.645914 20 O -0.645948 21 C 0.807120 22 H -0.126112 23 H -0.050833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060505 2 C 0.072848 3 C 0.072744 4 C -0.060347 7 C -0.003728 10 C -0.003724 15 C 0.322213 17 C 0.322186 19 O -0.645914 20 O -0.645948 21 C 0.630175 Electronic spatial extent (au): = 1484.5311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= 0.0001 Z= -1.0822 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4516 YY= -66.3479 ZZ= -62.1797 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5415 YY= -2.3548 ZZ= 1.8134 XY= 0.0006 XZ= 2.8325 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8739 YYY= 0.0008 ZZZ= -0.9555 XYY= -4.1262 XXY= 0.0015 XXZ= 0.4503 XZZ= 10.9232 YZZ= 0.0013 YYZ= -2.7882 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8452 YYYY= -453.9230 ZZZZ= -375.3100 XXXY= 0.0069 XXXZ= 18.8814 YYYX= -0.0021 YYYZ= 0.0001 ZZZX= 10.4143 ZZZY= 0.0025 XXYY= -281.2535 XXZZ= -254.8947 YYZZ= -134.6247 XXYZ= -0.0020 YYXZ= 1.2667 ZZXY= 0.0001 N-N= 6.492857729472D+02 E-N=-2.463728064045D+03 KE= 4.958946196106D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168658 29.026277 2 O -19.168642 29.026375 3 O -10.286949 15.888969 4 O -10.237830 15.881346 5 O -10.237225 15.892869 6 O -10.186001 15.882232 7 O -10.185832 15.888494 8 O -10.185289 15.892358 9 O -10.185274 15.885658 10 O -10.169312 15.876962 11 O -10.168820 15.886701 12 O -1.102314 2.293210 13 O -1.006621 2.786100 14 O -0.831090 1.397117 15 O -0.761225 1.736975 16 O -0.736251 1.479453 17 O -0.730188 1.516978 18 O -0.641482 1.873025 19 O -0.607601 1.688345 20 O -0.606646 1.520815 21 O -0.585230 1.409150 22 O -0.528299 1.343716 23 O -0.500146 1.235615 24 O -0.494168 0.985944 25 O -0.470212 1.375184 26 O -0.452820 1.139070 27 O -0.450782 1.552637 28 O -0.439630 1.445077 29 O -0.408828 1.373797 30 O -0.396872 1.221308 31 O -0.388220 1.327200 32 O -0.379314 1.734770 33 O -0.362448 1.609725 34 O -0.351006 2.008976 35 O -0.345863 1.369709 36 O -0.328632 2.072746 37 O -0.322255 1.466247 38 O -0.316974 1.375526 39 O -0.274829 1.485569 40 O -0.196859 1.364825 41 O -0.190921 1.730260 42 V -0.005200 1.487578 43 V 0.014635 1.606588 44 V 0.080984 0.916310 45 V 0.108331 1.696303 46 V 0.112365 1.189542 47 V 0.119718 0.933910 48 V 0.130476 1.026711 49 V 0.133630 1.176985 50 V 0.144409 1.764242 51 V 0.154328 1.482232 52 V 0.169335 1.329667 53 V 0.171402 1.174280 54 V 0.174998 1.491890 55 V 0.179411 1.648511 56 V 0.197287 1.279413 57 V 0.203282 1.209693 58 V 0.211845 2.231804 59 V 0.242207 1.370253 60 V 0.242295 1.417796 61 V 0.247984 1.298536 62 V 0.304658 1.654464 63 V 0.315372 1.455466 64 V 0.326514 1.785884 65 V 0.374438 2.399243 66 V 0.432946 1.965933 67 V 0.468330 1.801571 68 V 0.479459 1.846016 69 V 0.483599 1.697273 70 V 0.501955 1.972962 71 V 0.528598 2.057690 72 V 0.531489 2.120650 73 V 0.545311 2.658186 74 V 0.568188 2.009668 75 V 0.571701 2.111198 76 V 0.574408 1.878225 77 V 0.579849 2.302213 78 V 0.604816 2.032062 79 V 0.617116 1.909325 80 V 0.643114 2.544354 81 V 0.649920 2.596744 82 V 0.678483 2.400232 83 V 0.685255 2.202271 84 V 0.719081 2.403469 85 V 0.731803 2.492656 86 V 0.737257 2.069768 87 V 0.756621 2.594901 88 V 0.793087 2.648114 89 V 0.800039 2.447603 90 V 0.812033 2.574449 91 V 0.825482 2.484911 92 V 0.832377 2.418348 93 V 0.834011 2.608160 94 V 0.842911 2.339143 95 V 0.846804 2.592454 96 V 0.866872 2.402161 97 V 0.868541 2.574898 98 V 0.878262 2.663513 99 V 0.883182 2.364500 100 V 0.885862 2.456164 101 V 0.903837 2.566349 102 V 0.934197 2.494648 103 V 0.937537 2.627601 104 V 0.962586 2.426147 105 V 0.972534 2.799393 106 V 1.007182 2.575037 107 V 1.035426 2.338779 108 V 1.053913 2.686167 109 V 1.108614 2.432944 110 V 1.109255 2.621298 111 V 1.127810 2.504016 112 V 1.139302 2.850244 113 V 1.175053 2.704221 114 V 1.188939 2.358172 115 V 1.243597 2.394491 116 V 1.268578 2.649236 117 V 1.291623 2.452595 118 V 1.299749 2.987347 119 V 1.351176 2.490917 120 V 1.355300 2.457216 121 V 1.392041 2.506872 122 V 1.418923 2.577439 123 V 1.439478 2.598801 124 V 1.467256 2.603686 125 V 1.524986 2.818019 126 V 1.534547 2.746144 127 V 1.587124 2.711120 128 V 1.612272 2.746527 129 V 1.631783 2.760361 130 V 1.672277 2.689907 131 V 1.691654 2.728319 132 V 1.692864 2.837468 133 V 1.726024 3.017829 134 V 1.750131 2.893583 135 V 1.828644 3.038884 136 V 1.842184 3.113478 137 V 1.848388 3.109196 138 V 1.874976 3.088039 139 V 1.878893 3.123826 140 V 1.893069 3.190956 141 V 1.894644 3.092075 142 V 1.928993 3.059707 143 V 1.929170 3.275258 144 V 1.944044 3.357104 145 V 1.949326 3.788410 146 V 1.964326 3.320386 147 V 1.979101 3.229036 148 V 2.006765 3.315998 149 V 2.009791 3.273743 150 V 2.044176 3.267776 151 V 2.044601 3.196569 152 V 2.055515 3.261517 153 V 2.083760 3.244352 154 V 2.101602 3.397188 155 V 2.140512 3.307192 156 V 2.170356 3.341003 157 V 2.178296 3.509460 158 V 2.244715 3.494211 159 V 2.249627 3.395904 160 V 2.263738 3.201329 161 V 2.276997 3.444324 162 V 2.299900 3.589995 163 V 2.320200 3.622375 164 V 2.337359 3.579467 165 V 2.366577 3.509980 166 V 2.375499 3.514787 167 V 2.383438 3.645307 168 V 2.419299 3.546151 169 V 2.429240 3.603382 170 V 2.452397 3.675892 171 V 2.454872 3.503484 172 V 2.477351 3.674538 173 V 2.484727 3.736480 174 V 2.499217 3.522373 175 V 2.530740 3.789682 176 V 2.542980 3.702098 177 V 2.554381 3.743652 178 V 2.555987 3.726654 179 V 2.584066 3.741519 180 V 2.591341 3.878037 181 V 2.595237 3.655176 182 V 2.613090 3.790476 183 V 2.626665 3.924494 184 V 2.656286 3.980186 185 V 2.706830 3.819790 186 V 2.731844 4.060918 187 V 2.740729 3.978228 188 V 2.744968 4.003919 189 V 2.768718 3.982991 190 V 2.774763 3.825242 191 V 2.778274 4.075513 192 V 2.788009 4.224842 193 V 2.850336 4.226627 194 V 2.868495 4.590003 195 V 2.891152 4.105072 196 V 2.926829 4.213271 197 V 2.962953 4.313965 198 V 2.982403 4.342961 199 V 3.059929 4.618653 200 V 3.087442 4.566758 201 V 3.138581 4.927179 202 V 3.232530 4.930055 203 V 3.242780 5.004746 204 V 3.254921 4.780666 205 V 3.272151 5.058906 206 V 3.283261 5.042710 207 V 3.332024 5.049400 208 V 3.357357 5.092827 209 V 3.408567 5.023745 210 V 3.416182 5.059349 211 V 3.468045 5.253451 212 V 3.543187 5.190233 213 V 3.646182 5.823300 214 V 3.760949 5.663590 215 V 4.060895 10.844913 216 V 4.193403 10.096480 217 V 4.253012 10.755301 218 V 4.384812 10.037703 219 V 4.407656 10.112845 220 V 4.486311 10.199589 221 V 4.505337 9.839887 222 V 4.582548 10.331108 223 V 4.693475 10.338315 224 V 4.780076 10.414944 225 V 5.042956 11.563825 Total kinetic energy from orbitals= 4.958946196106D+02 Exact polarizability: 114.278 -0.002 96.973 -1.759 -0.001 95.988 Approx polarizability: 164.578 -0.005 178.097 -17.137 -0.008 168.039 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 --- -523.0042 -5.7523 -4.4747 -4.4555 0.0005 0.0006 Low frequencies --- 0.0008 66.2124 109.4512 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1751178 6.5670120 5.5819192 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 -- -523.0042 66.2025 109.4505 Red. masses -- 7.0511 3.4194 2.2773 Frc consts -- 1.1364 0.0088 0.0161 IR Inten -- 0.5184 0.3243 1.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 7 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 13 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 14 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 4 5 6 A A A Frequencies -- 132.0007 162.5572 167.0576 Red. masses -- 4.3925 2.6099 4.6896 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0410 1.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 6 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 7 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.04 8 1 0.22 0.16 -0.12 0.40 0.13 -0.09 -0.19 0.00 0.01 9 1 0.20 -0.19 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.15 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 -0.19 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.31 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 14 1 0.31 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 19 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 20 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 7 8 9 A A A Frequencies -- 233.0337 265.3138 391.5394 Red. masses -- 4.1759 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7661 3.5957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 6 1 -0.08 -0.03 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 7 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.18 -0.01 0.06 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.06 0.02 0.30 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.18 0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.06 -0.02 0.30 13 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.10 0.00 -0.17 16 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.10 0.00 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 19 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.04 0.00 -0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.02 10 11 12 A A A Frequencies -- 527.8740 548.8425 582.5856 Red. masses -- 3.2742 5.4730 3.7754 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8732 0.0042 1.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.03 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.03 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.03 5 1 0.52 0.08 -0.20 -0.04 0.02 -0.32 -0.27 0.01 0.09 6 1 -0.52 0.08 0.20 0.04 0.02 0.32 0.27 0.01 -0.09 7 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 8 1 0.14 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 9 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 11 1 -0.14 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.07 -0.02 -0.16 13 1 -0.04 0.00 0.02 -0.09 0.07 -0.10 -0.04 0.03 -0.02 14 1 0.04 0.00 -0.02 0.09 0.07 0.10 0.04 0.03 0.02 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 1 -0.05 -0.05 0.03 0.00 -0.04 -0.03 -0.36 0.06 0.34 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.05 -0.05 -0.03 0.00 -0.04 0.03 0.36 0.06 -0.34 19 8 -0.03 -0.01 0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 20 8 0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.04 -0.01 -0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 596.8532 701.2101 744.3462 Red. masses -- 5.4456 1.1726 6.5405 Frc consts -- 1.1430 0.3397 2.1351 IR Inten -- 2.3504 18.3888 1.4463 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 5 1 0.03 -0.21 0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 6 1 0.03 0.21 0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 7 6 -0.13 0.05 -0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 8 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.03 0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 10 6 -0.13 -0.05 -0.13 0.00 0.01 0.00 0.00 0.01 0.01 11 1 0.09 0.04 -0.05 0.00 0.02 0.00 0.06 -0.03 0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 13 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 14 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 16 1 0.21 0.01 -0.16 -0.26 0.07 0.21 0.01 0.27 0.13 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 0.21 -0.01 -0.16 -0.26 -0.07 0.20 0.01 -0.27 0.13 19 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 16 17 18 A A A Frequencies -- 777.7445 816.4890 817.5980 Red. masses -- 1.1463 1.5043 1.6577 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5576 26.7176 0.3221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 -0.07 -0.04 0.07 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 -0.03 0.06 0.01 3 6 -0.01 0.04 0.01 0.02 0.02 -0.02 0.03 0.06 -0.01 4 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 0.07 -0.04 -0.07 5 1 0.28 0.08 -0.09 0.20 0.05 -0.02 0.22 -0.01 -0.06 6 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 -0.22 -0.01 0.06 7 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 -0.04 -0.02 0.01 8 1 0.20 0.11 0.02 0.09 0.02 0.01 0.08 -0.03 0.04 9 1 -0.05 -0.11 -0.20 -0.10 0.01 -0.15 -0.08 -0.02 -0.11 10 6 -0.02 0.02 0.03 0.05 -0.01 0.01 0.04 -0.02 -0.01 11 1 0.20 -0.11 0.02 -0.09 0.01 -0.01 -0.08 -0.03 -0.04 12 1 -0.05 0.11 -0.21 0.09 0.02 0.15 0.08 -0.02 0.11 13 1 0.12 0.02 -0.04 -0.12 0.04 0.07 -0.48 0.14 0.29 14 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 0.48 0.14 -0.29 15 6 -0.01 0.02 0.00 0.11 -0.06 0.02 -0.06 0.06 -0.02 16 1 0.37 -0.18 -0.33 -0.37 0.20 0.43 0.13 -0.04 -0.19 17 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 0.06 0.06 0.02 18 1 0.37 0.18 -0.33 0.37 0.20 -0.44 -0.13 -0.04 0.19 19 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.03 -0.04 0.02 20 8 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 833.5554 845.7693 866.0707 Red. masses -- 1.7081 1.8833 3.8558 Frc consts -- 0.6992 0.7937 1.7040 IR Inten -- 1.0436 1.4224 11.2069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 4 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 5 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 6 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 7 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.01 -0.01 8 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 9 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 10 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.00 0.01 11 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 12 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 13 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 14 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 16 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 18 1 -0.13 -0.08 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 923.1147 959.7826 960.8215 Red. masses -- 2.1410 1.2919 1.7756 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7700 0.1633 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 3 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 4 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.13 0.04 0.03 5 1 0.09 -0.23 -0.24 -0.32 -0.10 0.14 0.53 0.12 -0.32 6 1 -0.09 -0.23 0.24 -0.31 0.09 0.13 -0.54 0.12 0.32 7 6 0.10 -0.04 0.10 0.02 0.03 0.01 0.07 0.04 0.01 8 1 0.22 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.05 -0.02 9 1 0.16 -0.21 0.12 -0.02 0.15 0.00 0.09 0.07 0.12 10 6 -0.10 -0.04 -0.10 0.02 -0.04 0.01 -0.07 0.04 -0.01 11 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 0.09 0.05 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 13 1 0.25 0.12 0.08 0.40 -0.08 -0.35 0.03 -0.11 -0.10 14 1 -0.25 0.11 -0.08 0.40 0.08 -0.36 -0.02 -0.11 0.10 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 970.1079 1007.0395 1015.1229 Red. masses -- 3.5653 1.7362 5.8046 Frc consts -- 1.9769 1.0374 3.5242 IR Inten -- 62.0116 6.5491 2.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.05 -0.10 -0.01 -0.04 0.03 2 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 0.02 0.02 0.02 0.00 0.05 0.10 -0.01 0.04 0.03 5 1 -0.02 0.02 -0.02 -0.34 -0.04 0.02 0.09 -0.05 -0.02 6 1 0.02 0.02 0.02 0.34 -0.04 -0.02 0.08 0.05 -0.02 7 6 0.03 0.01 0.01 0.06 0.03 0.06 -0.02 0.03 -0.02 8 1 -0.02 0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 9 1 0.02 0.03 0.02 0.05 0.04 0.05 0.01 -0.04 0.02 10 6 -0.03 0.01 -0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 11 1 0.02 0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 1 -0.02 0.03 -0.02 -0.05 0.04 -0.05 0.01 0.04 0.02 13 1 -0.07 -0.03 0.00 -0.50 0.01 0.25 -0.12 0.05 -0.04 14 1 0.07 -0.03 0.00 0.50 0.01 -0.25 -0.12 -0.05 -0.04 15 6 0.05 0.00 0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 16 1 0.38 0.25 0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 17 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 18 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 0.22 0.13 0.13 19 8 -0.06 -0.17 0.02 0.00 0.02 0.00 0.00 0.18 -0.07 20 8 0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 21 6 0.00 0.35 0.00 0.00 -0.02 0.00 -0.39 0.00 -0.14 22 1 0.00 0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.21 23 1 0.00 0.51 0.00 0.00 -0.05 0.00 -0.31 0.00 -0.16 28 29 30 A A A Frequencies -- 1022.4401 1044.4237 1068.8824 Red. masses -- 2.8212 2.0374 1.8666 Frc consts -- 1.7376 1.3094 1.2565 IR Inten -- 4.5600 5.0426 80.0114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 0.01 0.04 -0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 0.00 0.01 3 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 -0.04 0.00 0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.06 0.01 -0.04 -0.01 5 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 -0.03 0.10 0.05 6 1 0.18 0.10 0.07 0.06 0.02 0.05 -0.03 -0.10 0.05 7 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 0.01 0.01 0.01 8 1 -0.18 0.31 -0.14 0.40 0.14 0.19 0.03 -0.06 0.04 9 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 -0.05 0.15 -0.04 10 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 0.01 -0.01 0.01 11 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 0.03 0.06 0.04 12 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 -0.05 -0.15 -0.04 13 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 0.14 -0.02 -0.06 14 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 0.14 0.03 -0.06 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.05 0.10 -0.04 16 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.05 -0.10 -0.04 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 19 8 0.01 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 0.03 20 8 0.01 0.02 0.01 0.01 0.00 0.00 0.09 0.00 0.03 21 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1077.9324 1107.4493 1157.8899 Red. masses -- 3.0386 1.7213 1.5081 Frc consts -- 2.0802 1.2438 1.1913 IR Inten -- 1.2360 4.9604 8.3084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 6 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 8 1 0.02 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 9 1 0.00 -0.03 -0.04 -0.09 0.24 -0.07 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.02 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 12 1 0.00 -0.03 0.04 -0.09 -0.24 -0.07 -0.01 -0.01 -0.01 13 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 14 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 16 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.12 0.06 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 18 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.12 0.06 19 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.02 -0.02 0.04 20 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.02 0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.30 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.01 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1181.5959 1185.4339 1196.5988 Red. masses -- 1.1237 1.1605 2.1791 Frc consts -- 0.9244 0.9608 1.8383 IR Inten -- 43.6109 0.0071 263.7177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 5 1 0.06 0.38 0.22 0.06 0.36 0.21 0.02 0.17 0.10 6 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.02 -0.18 0.10 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 8 1 0.14 -0.29 0.14 0.02 -0.07 0.03 0.03 -0.08 0.03 9 1 -0.03 0.01 -0.04 0.04 -0.10 0.02 0.05 -0.12 0.04 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 11 1 0.14 0.29 0.14 -0.03 -0.07 -0.03 0.03 0.08 0.03 12 1 -0.03 -0.01 -0.04 -0.04 -0.10 -0.02 0.05 0.12 0.04 13 1 -0.23 0.02 -0.34 0.24 -0.05 0.49 -0.11 0.00 -0.15 14 1 -0.23 -0.02 -0.34 -0.24 -0.05 -0.49 -0.11 0.00 -0.15 15 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.04 -0.07 16 1 -0.01 0.03 0.05 0.03 0.00 -0.01 -0.38 -0.38 -0.22 17 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.04 -0.07 18 1 -0.01 -0.03 0.05 -0.03 0.00 0.01 -0.38 0.38 -0.22 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.12 0.03 0.09 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.12 -0.03 0.09 21 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.12 0.00 -0.06 22 1 -0.03 0.00 -0.04 0.00 0.01 0.00 -0.03 0.00 0.06 23 1 0.09 0.00 0.01 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1206.2591 1224.4353 1280.9861 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9240 0.9768 1.0549 IR Inten -- 0.3484 2.7661 3.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 8 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 9 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 11 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 12 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 13 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 14 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 15 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 0.01 16 1 -0.03 -0.08 -0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 17 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 18 1 0.03 -0.08 0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 19 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 23 1 0.00 0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1300.8737 1315.7662 1359.3628 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6179 8.6605 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 6 1 0.00 -0.02 0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 7 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 8 1 0.00 -0.05 0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 9 1 -0.02 0.04 -0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 10 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.05 -0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 12 1 0.02 0.04 0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 13 1 -0.01 0.00 0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 14 1 0.01 0.00 -0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 0.13 0.07 0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 19 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1396.4381 1452.0717 1455.9646 Red. masses -- 1.5739 1.3485 2.7889 Frc consts -- 1.8083 1.6753 3.4832 IR Inten -- 2.6864 4.8765 55.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.08 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.07 0.06 -0.07 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.08 0.05 5 1 -0.06 -0.41 -0.26 0.00 0.01 0.01 0.02 -0.09 -0.06 6 1 0.06 -0.41 0.26 0.00 0.01 -0.01 0.02 0.09 -0.06 7 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.10 -0.22 0.07 -0.01 0.00 0.00 0.01 -0.20 0.10 9 1 0.05 -0.17 0.08 -0.01 0.01 -0.02 0.12 -0.24 0.04 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.10 -0.22 -0.07 0.01 0.00 0.00 0.01 0.20 0.10 12 1 -0.05 -0.17 -0.08 0.01 0.01 0.02 0.12 0.24 0.04 13 1 0.16 -0.05 0.33 -0.01 0.00 -0.01 0.20 0.04 0.15 14 1 -0.16 -0.05 -0.33 0.01 0.00 0.01 0.20 -0.04 0.15 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.22 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.40 -0.16 -0.17 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.22 0.01 18 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.40 0.16 -0.17 19 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 20 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.02 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1475.5947 1500.6866 1522.8930 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5779 IR Inten -- 13.3703 0.7425 8.9393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 2 6 0.06 -0.01 0.13 0.00 0.00 -0.01 0.00 0.01 0.01 3 6 0.06 0.01 0.13 0.00 0.00 0.01 0.00 -0.01 0.01 4 6 -0.02 -0.12 -0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 5 1 -0.07 -0.25 -0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 6 1 -0.07 0.25 -0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 7 6 -0.01 -0.02 -0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 8 1 -0.12 0.08 -0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 9 1 -0.06 0.05 -0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 10 6 -0.01 0.02 -0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 11 1 -0.12 -0.08 -0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 12 1 -0.06 -0.05 -0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 13 1 -0.21 0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 14 1 -0.21 -0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 15 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 16 1 -0.06 -0.03 -0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 17 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 18 1 -0.06 0.03 -0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1558.5542 1565.1495 1606.7244 Red. masses -- 1.1613 3.6978 3.9083 Frc consts -- 1.6620 5.3370 5.9446 IR Inten -- 11.4477 9.1712 1.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.02 0.23 0.11 0.07 0.12 0.22 2 6 0.01 0.02 0.02 -0.04 -0.09 -0.11 -0.09 -0.09 -0.22 3 6 0.01 -0.02 0.02 -0.04 0.09 -0.11 0.09 -0.09 0.22 4 6 0.00 0.04 -0.02 0.02 -0.23 0.11 -0.07 0.12 -0.22 5 1 0.00 0.04 0.03 -0.01 -0.20 -0.16 0.01 -0.45 -0.09 6 1 0.00 -0.04 0.03 -0.01 0.20 -0.16 -0.01 -0.45 0.09 7 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 0.01 0.03 8 1 -0.06 0.00 -0.01 0.27 -0.02 0.07 0.20 0.00 0.07 9 1 -0.01 -0.01 -0.05 0.06 0.00 0.22 0.03 0.05 0.12 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.03 11 1 -0.06 0.00 -0.01 0.27 0.02 0.07 -0.20 0.00 -0.07 12 1 -0.01 0.01 -0.05 0.06 0.00 0.22 -0.03 0.05 -0.12 13 1 -0.01 -0.02 0.00 0.03 0.10 -0.01 -0.15 -0.11 -0.25 14 1 -0.01 0.02 0.00 0.03 -0.10 -0.01 0.15 -0.11 0.25 15 6 -0.01 0.02 0.00 -0.01 -0.18 -0.02 -0.01 0.00 0.00 16 1 0.00 0.00 -0.02 0.13 0.08 0.17 0.02 -0.01 -0.02 17 6 -0.01 -0.02 0.00 -0.01 0.18 -0.02 0.01 0.00 0.00 18 1 0.00 0.00 -0.02 0.13 -0.08 0.17 -0.02 -0.01 0.02 19 8 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 21 6 0.08 0.00 0.04 0.03 0.00 0.01 0.00 0.00 0.00 22 1 -0.38 0.00 -0.58 -0.18 0.00 -0.27 0.00 0.00 0.00 23 1 -0.66 0.00 0.20 -0.34 0.00 0.09 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.7046 3014.8014 3030.0704 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5059 5.6815 5.7370 IR Inten -- 202.8115 36.2545 74.7259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 8 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 9 1 0.01 0.00 0.00 -0.51 -0.17 0.15 0.48 0.16 -0.14 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 12 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9446 3058.2031 3095.8375 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1878 IR Inten -- 2.6031 52.0561 40.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 8 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 9 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 10 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 12 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 -0.96 58 59 60 A A A Frequencies -- 3158.4352 3161.3410 3181.0472 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7052 2.0172 26.5519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 5 1 0.12 -0.16 0.24 -0.08 0.10 -0.16 0.26 -0.31 0.49 6 1 -0.12 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.08 0.63 -0.03 0.09 0.67 -0.03 -0.04 -0.30 0.02 14 1 -0.09 0.63 0.03 0.09 -0.67 -0.03 0.04 -0.30 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.7997 3234.7588 3254.3676 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7143 6.8814 IR Inten -- 22.7686 0.1548 7.2758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.21 -0.44 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.21 0.43 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.287581805.610581945.23066 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 0.00001 Z -0.02682 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95469 0.99952 0.92778 1 imaginary frequencies ignored. Zero-point vibrational energy 506372.1 (Joules/Mol) 121.02583 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.47 189.92 233.88 240.36 (Kelvin) 335.28 381.73 563.34 759.49 789.66 838.21 858.74 1008.88 1070.95 1119.00 1174.74 1176.34 1199.30 1216.87 1246.08 1328.15 1380.91 1382.41 1395.77 1448.90 1460.53 1471.06 1502.69 1537.88 1550.90 1593.37 1665.94 1700.05 1705.57 1721.64 1735.54 1761.69 1843.05 1871.66 1893.09 1955.82 2009.16 2089.20 2094.81 2123.05 2159.15 2191.10 2242.41 2251.90 2311.72 4248.28 4337.62 4359.59 4365.16 4400.07 4454.21 4544.28 4548.46 4576.81 4599.48 4654.09 4682.30 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202369 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157852 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306015 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.785 95.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.151 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.279 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247305D-72 -72.606767 -167.183259 Total V=0 0.127549D+17 16.105677 37.084692 Vib (Bot) 0.520405D-86 -86.283659 -198.675466 Vib (Bot) 1 0.311689D+01 0.493722 1.136837 Vib (Bot) 2 0.187149D+01 0.272188 0.626735 Vib (Bot) 3 0.154365D+01 0.188548 0.434147 Vib (Bot) 4 0.124267D+01 0.094357 0.217265 Vib (Bot) 5 0.120748D+01 0.081878 0.188532 Vib (Bot) 6 0.844065D+00 -0.073624 -0.169526 Vib (Bot) 7 0.730154D+00 -0.136586 -0.314500 Vib (Bot) 8 0.458021D+00 -0.339115 -0.780841 Vib (Bot) 9 0.303568D+00 -0.517745 -1.192151 Vib (Bot) 10 0.286251D+00 -0.543253 -1.250885 Vib (Bot) 11 0.260884D+00 -0.583552 -1.343679 Vib (Bot) 12 0.250988D+00 -0.600347 -1.382351 Vib (V=0) 0.268402D+03 2.428785 5.592485 Vib (V=0) 1 0.365674D+01 0.563095 1.296573 Vib (V=0) 2 0.243713D+01 0.386879 0.890821 Vib (V=0) 3 0.212260D+01 0.326869 0.752644 Vib (V=0) 4 0.183949D+01 0.264698 0.609489 Vib (V=0) 5 0.180690D+01 0.256935 0.591615 Vib (V=0) 6 0.148104D+01 0.170568 0.392747 Vib (V=0) 7 0.138494D+01 0.141432 0.325659 Vib (V=0) 8 0.117807D+01 0.071172 0.163880 Vib (V=0) 9 0.108494D+01 0.035405 0.081523 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644633D+06 5.809313 13.376436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001030 -0.000001105 -0.000003953 2 6 -0.000002828 0.000000872 0.000004180 3 6 0.000002334 -0.000000241 -0.000002196 4 6 -0.000000873 -0.000000143 0.000001195 5 1 -0.000001113 0.000000058 -0.000000323 6 1 -0.000001018 -0.000000350 -0.000000176 7 6 0.000002402 -0.000000538 -0.000000861 8 1 0.000001196 0.000000099 -0.000001027 9 1 0.000000063 -0.000000355 -0.000001900 10 6 -0.000001793 0.000001447 -0.000001118 11 1 0.000000902 0.000000152 -0.000001053 12 1 0.000000613 0.000000055 -0.000001762 13 1 -0.000001233 0.000000419 0.000001132 14 1 0.000000468 0.000000057 -0.000000438 15 6 -0.000000092 -0.000002706 0.000004565 16 1 0.000002158 -0.000001545 -0.000000649 17 6 0.000013600 0.000001425 -0.000001583 18 1 -0.000001018 -0.000000455 0.000001709 19 8 -0.000008795 0.000006174 0.000001867 20 8 -0.000006776 0.000003670 0.000001269 21 6 -0.000001363 -0.000006644 -0.000004417 22 1 0.000003182 -0.000000301 0.000003963 23 1 -0.000001048 -0.000000044 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013600 RMS 0.000002929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008962 RMS 0.000001166 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 --- -0.02833 0.00047 0.00199 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03218 0.03493 0.03617 Eigenvalues --- 0.03814 0.03914 0.04383 0.04908 0.05098 Eigenvalues --- 0.05540 0.05862 0.06884 0.07122 0.08288 Eigenvalues --- 0.08904 0.09704 0.10245 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13084 0.14615 0.17289 Eigenvalues --- 0.21926 0.23058 0.24273 0.26639 0.28019 Eigenvalues --- 0.29518 0.29653 0.31030 0.32473 0.32589 Eigenvalues --- 0.32715 0.33034 0.34259 0.35025 0.35324 Eigenvalues --- 0.35329 0.35437 0.35752 0.35894 0.40453 Eigenvalues --- 0.41810 0.42796 0.43791 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D80 D90 1 0.54430 0.54414 0.15939 -0.15936 0.14193 D83 D1 D29 D13 D35 1 -0.14191 0.12526 -0.12523 -0.11897 0.11895 Angle between quadratic step and forces= 80.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014512 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00000 0.00000 -0.00002 -0.00002 2.61367 R2 2.66572 0.00000 0.00000 -0.00001 -0.00001 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34127 0.00000 0.00000 0.00030 0.00030 4.34157 R7 2.61365 0.00000 0.00000 0.00002 0.00002 2.61367 R8 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 4.34196 0.00000 0.00000 -0.00040 -0.00040 4.34156 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R15 4.41769 0.00000 0.00000 -0.00023 -0.00023 4.41746 R16 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R17 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R18 4.41710 0.00000 0.00000 0.00036 0.00036 4.41746 R19 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R20 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R21 2.63206 0.00000 0.00000 0.00002 0.00002 2.63208 R22 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R23 2.63214 -0.00001 0.00000 -0.00005 -0.00005 2.63208 R24 2.68509 0.00000 0.00000 -0.00001 -0.00001 2.68508 R25 2.68508 0.00000 0.00000 0.00001 0.00001 2.68508 R26 2.08769 0.00000 0.00000 0.00000 0.00000 2.08770 R27 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A1 2.06877 0.00000 0.00000 0.00002 0.00002 2.06879 A2 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A3 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A4 2.10500 0.00000 0.00000 0.00006 0.00006 2.10505 A5 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A6 1.69939 0.00000 0.00000 -0.00010 -0.00010 1.69929 A7 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.64511 0.00000 0.00000 -0.00008 -0.00008 1.64503 A9 1.73704 0.00000 0.00000 0.00004 0.00004 1.73708 A10 2.10510 0.00000 0.00000 -0.00005 -0.00005 2.10505 A11 2.07654 0.00000 0.00000 -0.00002 -0.00002 2.07652 A12 1.69922 0.00000 0.00000 0.00007 0.00007 1.69929 A13 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A14 1.64492 0.00000 0.00000 0.00011 0.00011 1.64503 A15 1.73709 0.00000 0.00000 -0.00001 -0.00001 1.73708 A16 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06879 A17 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09654 0.00000 0.00000 0.00001 0.00001 2.09656 A19 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A20 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A21 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A22 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83810 A23 1.93714 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A25 1.77095 0.00000 0.00000 0.00014 0.00014 1.77109 A26 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A27 1.92306 0.00000 0.00000 0.00001 0.00001 1.92307 A28 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A29 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A30 1.90575 0.00000 0.00000 0.00001 0.00001 1.90575 A31 1.83808 0.00000 0.00000 0.00002 0.00002 1.83810 A32 1.77123 0.00000 0.00000 -0.00014 -0.00014 1.77109 A33 1.54488 0.00000 0.00000 0.00017 0.00017 1.54505 A34 1.86847 0.00000 0.00000 0.00009 0.00009 1.86856 A35 1.78663 0.00000 0.00000 -0.00008 -0.00008 1.78655 A36 2.21786 0.00000 0.00000 -0.00008 -0.00008 2.21779 A37 2.03566 0.00000 0.00000 -0.00001 -0.00001 2.03565 A38 1.90142 0.00000 0.00000 -0.00001 -0.00001 1.90140 A39 1.81875 0.00000 0.00000 -0.00003 -0.00003 1.81872 A40 1.86864 0.00000 0.00000 -0.00008 -0.00008 1.86856 A41 1.54516 0.00000 0.00000 -0.00011 -0.00011 1.54505 A42 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A43 2.21773 0.00000 0.00000 0.00006 0.00006 2.21779 A44 1.90139 0.00000 0.00000 0.00001 0.00001 1.90140 A45 2.03561 0.00000 0.00000 0.00004 0.00004 2.03565 A46 1.81876 0.00000 0.00000 -0.00003 -0.00003 1.81872 A47 1.84819 0.00000 0.00000 0.00000 0.00000 1.84818 A48 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A49 1.87199 0.00000 0.00000 -0.00001 -0.00001 1.87199 A50 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A51 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A52 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A53 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A54 1.92832 0.00000 0.00000 -0.00001 -0.00001 1.92830 D1 -0.58331 0.00000 0.00000 0.00011 0.00011 -0.58320 D2 2.98794 0.00000 0.00000 -0.00005 -0.00005 2.98789 D3 1.15170 0.00000 0.00000 -0.00003 -0.00003 1.15166 D4 2.80625 0.00000 0.00000 0.00009 0.00009 2.80633 D5 0.09431 0.00000 0.00000 -0.00008 -0.00008 0.09424 D6 -1.74193 0.00000 0.00000 -0.00006 -0.00006 -1.74199 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.89450 0.00000 0.00000 0.00002 0.00002 -2.89449 D9 2.89447 0.00000 0.00000 0.00001 0.00001 2.89448 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 2.72875 0.00000 0.00000 -0.00032 -0.00032 2.72843 D12 -1.55521 0.00000 0.00000 -0.00033 -0.00033 -1.55555 D13 0.55293 0.00000 0.00000 -0.00032 -0.00032 0.55261 D14 -0.83019 0.00000 0.00000 -0.00016 -0.00016 -0.83036 D15 1.16903 0.00000 0.00000 -0.00018 -0.00018 1.16886 D16 -3.00602 0.00000 0.00000 -0.00016 -0.00016 -3.00618 D17 0.96327 0.00000 0.00000 -0.00016 -0.00016 0.96311 D18 2.96249 0.00000 0.00000 -0.00017 -0.00017 2.96232 D19 -1.21255 0.00000 0.00000 -0.00016 -0.00016 -1.21271 D20 -0.99608 0.00000 0.00000 -0.00017 -0.00017 -0.99624 D21 3.04395 0.00000 0.00000 -0.00017 -0.00017 3.04378 D22 1.00255 0.00000 0.00000 -0.00019 -0.00019 1.00236 D23 1.12678 0.00000 0.00000 -0.00014 -0.00014 1.12664 D24 -1.11638 0.00000 0.00000 -0.00015 -0.00015 -1.11653 D25 3.12540 0.00000 0.00000 -0.00016 -0.00016 3.12524 D26 -3.11021 0.00000 0.00000 -0.00015 -0.00015 -3.11036 D27 0.92981 0.00000 0.00000 -0.00016 -0.00016 0.92966 D28 -1.11159 0.00000 0.00000 -0.00017 -0.00017 -1.11176 D29 0.58309 0.00000 0.00000 0.00011 0.00011 0.58320 D30 -2.80641 0.00000 0.00000 0.00008 0.00008 -2.80633 D31 -2.98782 0.00000 0.00000 -0.00007 -0.00007 -2.98789 D32 -0.09413 0.00000 0.00000 -0.00010 -0.00010 -0.09424 D33 -1.15162 0.00000 0.00000 -0.00005 -0.00005 -1.15167 D34 1.74207 0.00000 0.00000 -0.00008 -0.00008 1.74199 D35 -0.55230 0.00000 0.00000 -0.00031 -0.00031 -0.55261 D36 -2.72812 0.00000 0.00000 -0.00030 -0.00030 -2.72843 D37 1.55586 0.00000 0.00000 -0.00032 -0.00032 1.55554 D38 3.00631 0.00000 0.00000 -0.00013 -0.00013 3.00618 D39 0.83048 0.00000 0.00000 -0.00012 -0.00012 0.83036 D40 -1.16872 0.00000 0.00000 -0.00014 -0.00014 -1.16885 D41 1.21289 0.00000 0.00000 -0.00017 -0.00017 1.21271 D42 -0.96294 0.00000 0.00000 -0.00016 -0.00016 -0.96311 D43 -2.96214 0.00000 0.00000 -0.00018 -0.00018 -2.96232 D44 -3.04363 0.00000 0.00000 -0.00015 -0.00015 -3.04378 D45 0.99639 0.00000 0.00000 -0.00015 -0.00015 0.99624 D46 -1.00223 0.00000 0.00000 -0.00013 -0.00013 -1.00236 D47 1.11666 0.00000 0.00000 -0.00013 -0.00013 1.11653 D48 -1.12650 0.00000 0.00000 -0.00013 -0.00013 -1.12664 D49 -3.12512 0.00000 0.00000 -0.00012 -0.00012 -3.12524 D50 -0.92950 0.00000 0.00000 -0.00015 -0.00015 -0.92966 D51 3.11052 0.00000 0.00000 -0.00015 -0.00015 3.11036 D52 1.11190 0.00000 0.00000 -0.00014 -0.00014 1.11176 D53 -0.62097 0.00000 0.00000 0.00014 0.00014 -0.62083 D54 -2.64984 0.00000 0.00000 0.00013 0.00013 -2.64972 D55 1.57310 0.00000 0.00000 0.00014 0.00014 1.57324 D56 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D57 2.16772 0.00000 0.00000 0.00039 0.00039 2.16811 D58 -2.09676 0.00000 0.00000 0.00041 0.00041 -2.09636 D59 -2.16851 0.00000 0.00000 0.00040 0.00040 -2.16811 D60 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D61 2.01830 0.00000 0.00000 0.00042 0.00042 2.01872 D62 2.09594 0.00000 0.00000 0.00042 0.00042 2.09636 D63 -2.01914 0.00000 0.00000 0.00042 0.00042 -2.01872 D64 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D65 -0.33771 0.00000 0.00000 -0.00035 -0.00035 -0.33806 D66 0.62070 0.00000 0.00000 0.00013 0.00013 0.62083 D67 -1.57338 0.00000 0.00000 0.00014 0.00014 -1.57324 D68 2.64959 0.00000 0.00000 0.00013 0.00013 2.64971 D69 0.33845 0.00000 0.00000 -0.00039 -0.00039 0.33807 D70 -0.64632 0.00000 0.00000 0.00018 0.00018 -0.64614 D71 1.28007 0.00000 0.00000 0.00041 0.00041 1.28048 D72 -2.44578 0.00000 0.00000 0.00019 0.00019 -2.44559 D73 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D74 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D75 -1.92016 0.00000 0.00000 0.00023 0.00023 -1.91993 D76 -1.77013 0.00000 0.00000 -0.00008 -0.00008 -1.77021 D77 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D78 2.59308 0.00000 0.00000 -0.00003 -0.00003 2.59305 D79 1.91981 0.00000 0.00000 0.00013 0.00013 1.91993 D80 -2.59299 0.00000 0.00000 -0.00006 -0.00006 -2.59305 D81 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D82 2.15998 0.00000 0.00000 -0.00005 -0.00005 2.15993 D83 -2.47204 0.00000 0.00000 0.00010 0.00010 -2.47194 D84 0.18561 0.00000 0.00000 -0.00010 -0.00010 0.18550 D85 0.64598 0.00000 0.00000 0.00016 0.00016 0.64614 D86 -1.28082 0.00000 0.00000 0.00034 0.00034 -1.28048 D87 2.44549 0.00000 0.00000 0.00010 0.00010 2.44558 D88 -2.15985 0.00000 0.00000 -0.00008 -0.00008 -2.15993 D89 -0.18533 0.00000 0.00000 -0.00017 -0.00017 -0.18551 D90 2.47190 0.00000 0.00000 0.00004 0.00004 2.47194 D91 0.29849 0.00000 0.00000 0.00011 0.00011 0.29860 D92 -1.78657 0.00000 0.00000 0.00008 0.00008 -1.78650 D93 2.37408 0.00000 0.00000 0.00009 0.00009 2.37418 D94 -0.29860 0.00000 0.00000 0.00000 0.00000 -0.29860 D95 1.78647 0.00000 0.00000 0.00003 0.00003 1.78650 D96 -2.37420 0.00000 0.00000 0.00002 0.00002 -2.37418 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.678599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2973 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5144 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0883 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2977 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5571 -DE/DX = 0.0 ! ! R15 R(8,18) 2.3377 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0975 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0978 -DE/DX = 0.0 ! ! R18 R(11,16) 2.3374 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0809 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3839 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0809 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1048 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.532 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1246 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7967 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6075 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9756 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3681 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9669 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.2576 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.5253 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6134 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.9769 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3582 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9671 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.2471 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.528 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5344 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7965 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1231 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1845 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0099 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.824 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.316 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9902 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1917 -DE/DX = 0.0 ! ! A25 A(7,8,18) 101.468 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.8244 -DE/DX = 0.0 ! ! A27 A(3,10,11) 110.1833 -DE/DX = 0.0 ! ! A28 A(3,10,12) 108.0119 -DE/DX = 0.0 ! ! A29 A(7,10,11) 110.9909 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.1913 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.3142 -DE/DX = 0.0 ! ! A32 A(10,11,16) 101.4841 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.5152 -DE/DX = 0.0 ! ! A34 A(3,15,17) 107.0555 -DE/DX = 0.0 ! ! A35 A(3,15,20) 102.3665 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.0741 -DE/DX = 0.0 ! ! A37 A(16,15,20) 116.635 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.9431 -DE/DX = 0.0 ! ! A39 A(11,16,15) 104.2066 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.0653 -DE/DX = 0.0 ! ! A41 A(2,17,18) 88.5309 -DE/DX = 0.0 ! ! A42 A(2,17,19) 102.3626 -DE/DX = 0.0 ! ! A43 A(15,17,18) 127.0665 -DE/DX = 0.0 ! ! A44 A(15,17,19) 108.9416 -DE/DX = 0.0 ! ! A45 A(18,17,19) 116.6318 -DE/DX = 0.0 ! ! A46 A(8,18,17) 104.207 -DE/DX = 0.0 ! ! A47 A(17,19,21) 105.8934 -DE/DX = 0.0 ! ! A48 A(15,20,21) 105.8935 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2574 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.9145 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.6059 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.9143 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.6051 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.4845 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.4213 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1965 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9873 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 160.7861 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4038 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.8053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.8428 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.8411 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.3458 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.107 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.6804 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5666 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9806 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.232 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.1913 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.7384 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.4742 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0711 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.4054 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 57.4418 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5595 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -63.964 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 179.0723 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2021 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.2744 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -63.6893 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.4086 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -160.7955 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1894 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.3935 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.9827 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.8131 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.6442 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.31 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.1444 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.2488 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.583 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9626 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.4933 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.1725 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.7181 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.387 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0892 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -57.4234 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 63.9801 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5437 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -179.0563 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.2566 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2196 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 63.707 -DE/DX = 0.0 ! ! D53 D(2,7,8,18) -35.5792 -DE/DX = 0.0 ! ! D54 D(9,7,8,18) -151.8249 -DE/DX = 0.0 ! ! D55 D(10,7,8,18) 90.1321 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) -0.0223 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 124.2011 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -120.1358 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -124.2465 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) -0.023 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 115.6401 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 120.0885 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -115.688 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) -0.0249 -DE/DX = 0.0 ! ! D65 D(7,8,18,17) -19.3496 -DE/DX = 0.0 ! ! D66 D(3,10,11,16) 35.5635 -DE/DX = 0.0 ! ! D67 D(7,10,11,16) -90.148 -DE/DX = 0.0 ! ! D68 D(12,10,11,16) 151.8101 -DE/DX = 0.0 ! ! D69 D(10,11,16,15) 19.3919 -DE/DX = 0.0 ! ! D70 D(3,15,16,11) -37.0316 -DE/DX = 0.0 ! ! D71 D(17,15,16,11) 73.3424 -DE/DX = 0.0 ! ! D72 D(20,15,16,11) -140.1327 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0105 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 101.4255 -DE/DX = 0.0 ! ! D75 D(3,15,17,19) -110.0172 -DE/DX = 0.0 ! ! D76 D(16,15,17,2) -101.4209 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) 0.015 -DE/DX = 0.0 ! ! D78 D(16,15,17,19) 148.5724 -DE/DX = 0.0 ! ! D79 D(20,15,17,2) 109.9967 -DE/DX = 0.0 ! ! D80 D(20,15,17,18) -148.5673 -DE/DX = 0.0 ! ! D81 D(20,15,17,19) -0.01 -DE/DX = 0.0 ! ! D82 D(3,15,20,21) 123.7577 -DE/DX = 0.0 ! ! D83 D(16,15,20,21) -141.6373 -DE/DX = 0.0 ! ! D84 D(17,15,20,21) 10.6346 -DE/DX = 0.0 ! ! D85 D(2,17,18,8) 37.0117 -DE/DX = 0.0 ! ! D86 D(15,17,18,8) -73.3853 -DE/DX = 0.0 ! ! D87 D(19,17,18,8) 140.1161 -DE/DX = 0.0 ! ! D88 D(2,17,19,21) -123.7505 -DE/DX = 0.0 ! ! D89 D(15,17,19,21) -10.6188 -DE/DX = 0.0 ! ! D90 D(18,17,19,21) 141.6294 -DE/DX = 0.0 ! ! D91 D(17,19,21,20) 17.1023 -DE/DX = 0.0 ! ! D92 D(17,19,21,22) -102.3631 -DE/DX = 0.0 ! ! D93 D(17,19,21,23) 136.025 -DE/DX = 0.0 ! ! D94 D(15,20,21,19) -17.1083 -DE/DX = 0.0 ! ! D95 D(15,20,21,22) 102.3572 -DE/DX = 0.0 ! ! 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Kearns Job cpu time: 0 days 0 hours 15 minutes 41.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 22:00:08 2018.