Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8064. 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 07-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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 -0.78436 0.80151 1.40176 C -1.21911 1.36484 0.06564 C -1.17962 -1.36214 0.09261 C -0.78592 -0.75656 1.42599 H 0.19746 1.21391 1.65847 H -1.47474 1.17804 2.16937 H 0.18405 -1.15555 1.74023 H -1.5095 -1.10916 2.1739 C 0.75475 0.67962 -0.98051 H 0.49511 1.31741 -1.80859 C 0.75535 -0.70966 -0.95162 H 0.50609 -1.37391 -1.76311 H -1.06428 -2.44268 0.01778 H -1.12979 2.44493 -0.04218 C -2.11294 -0.72449 -0.71248 H -2.65037 -1.28015 -1.47836 C -2.12733 0.68243 -0.72834 H -2.68056 1.20904 -1.5037 O 1.81188 -1.14712 -0.15477 O 1.80711 1.14996 -0.19929 C 2.43014 0.013 0.39247 H 3.50285 0.01096 0.1535 H 2.28615 0.03315 1.4821 Add virtual bond connecting atoms C9 and C2 Dist= 4.42D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.33D+00. Add virtual bond connecting atoms H23 and H5 Dist= 4.55D+00. Add virtual bond connecting atoms H23 and H7 Dist= 4.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5583 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3367 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.386 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5164 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2935 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3878 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0988 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.4058 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.4287 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.077 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3896 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.3925 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0779 calculate D2E/DX2 analytically ! ! R20 R(11,19) 1.3938 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0882 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4071 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0884 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4239 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4251 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0993 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.6766 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9142 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.9746 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9431 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3361 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6874 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 92.4892 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.6502 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.7033 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 100.2073 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.7824 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.0328 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 93.8815 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.4078 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.0809 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.2996 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 99.9361 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.1544 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.6983 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.589 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.397 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.6839 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.4211 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7299 calculate D2E/DX2 analytically ! ! A25 A(1,5,23) 125.1833 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 123.9119 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.105 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 106.5132 calculate D2E/DX2 analytically ! ! A29 A(2,9,20) 106.7489 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 127.4559 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 114.4275 calculate D2E/DX2 analytically ! ! A32 A(11,9,20) 109.0086 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 107.0693 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 88.4162 calculate D2E/DX2 analytically ! ! A35 A(3,11,19) 106.8541 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 126.896 calculate D2E/DX2 analytically ! ! A37 A(9,11,19) 109.0267 calculate D2E/DX2 analytically ! ! A38 A(12,11,19) 114.3485 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.3873 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.2187 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.8403 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.6303 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.1963 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.8028 calculate D2E/DX2 analytically ! ! A45 A(11,19,21) 107.0459 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.0905 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.4927 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.799 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8159 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7494 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8582 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0851 calculate D2E/DX2 analytically ! ! A53 A(5,23,7) 58.7336 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 101.2671 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 102.1078 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.8665 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.4371 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 30.8786 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 53.973 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -48.5976 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 155.7181 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 168.2818 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 65.7111 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -89.9732 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 1.8403 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 125.7695 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -117.5876 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.3265 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 2.6026 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.2456 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 121.9105 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -114.1604 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 2.4826 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,23) -103.5002 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,23) 21.7683 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,23) 140.7105 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -166.2012 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 65.1276 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,20) -51.2313 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -49.5806 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.2518 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,20) 65.3893 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 72.2077 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.4635 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,20) -172.8224 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -33.4586 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.9285 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 64.7545 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -101.8584 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 171.6624 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 5.0495 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 69.7554 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -55.2196 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -169.6774 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 171.9681 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 46.993 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -67.4648 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -34.0818 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -159.0569 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 86.4853 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -65.155 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 166.545 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,19) 51.5475 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.3011 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 50.0011 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,19) -64.9963 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.3054 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -71.9946 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,19) 173.0079 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -159.1222 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 35.1118 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 100.4562 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -65.3098 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -6.1371 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -171.9031 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -25.3821 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 100.2307 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) -144.2319 calculate D2E/DX2 analytically ! ! D64 D(1,5,23,7) -24.4271 calculate D2E/DX2 analytically ! ! D65 D(1,5,23,21) 72.9989 calculate D2E/DX2 analytically ! ! D66 D(4,7,23,5) 26.0367 calculate D2E/DX2 analytically ! ! D67 D(4,7,23,21) -69.9052 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.2102 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 101.4173 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,19) -115.0488 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -100.3736 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.8335 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,19) 144.3674 calculate D2E/DX2 analytically ! ! D74 D(20,9,11,3) 115.0474 calculate D2E/DX2 analytically ! ! D75 D(20,9,11,12) -143.7455 calculate D2E/DX2 analytically ! ! D76 D(20,9,11,19) -0.2116 calculate D2E/DX2 analytically ! ! D77 D(2,9,20,21) 111.3113 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,21) -153.0209 calculate D2E/DX2 analytically ! ! D79 D(11,9,20,21) -3.3733 calculate D2E/DX2 analytically ! ! D80 D(3,11,19,21) -111.6867 calculate D2E/DX2 analytically ! ! D81 D(9,11,19,21) 3.7109 calculate D2E/DX2 analytically ! ! D82 D(12,11,19,21) 152.2632 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) -0.4909 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 166.1759 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -166.3372 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.3297 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,20) -5.7298 calculate D2E/DX2 analytically ! ! D88 D(11,19,21,22) -125.071 calculate D2E/DX2 analytically ! ! D89 D(11,19,21,23) 113.7519 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 5.6071 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 124.98 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -113.8475 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,5) -89.0588 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) -28.961 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,5) 28.9655 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) 89.0633 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,5) 149.9361 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -149.966 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 -0.784364 0.801506 1.401757 2 6 0 -1.219114 1.364843 0.065640 3 6 0 -1.179619 -1.362136 0.092613 4 6 0 -0.785921 -0.756558 1.425987 5 1 0 0.197455 1.213910 1.658469 6 1 0 -1.474744 1.178041 2.169369 7 1 0 0.184051 -1.155551 1.740227 8 1 0 -1.509501 -1.109158 2.173900 9 6 0 0.754751 0.679623 -0.980507 10 1 0 0.495110 1.317410 -1.808594 11 6 0 0.755346 -0.709661 -0.951622 12 1 0 0.506090 -1.373912 -1.763108 13 1 0 -1.064276 -2.442684 0.017784 14 1 0 -1.129792 2.444928 -0.042184 15 6 0 -2.112943 -0.724494 -0.712481 16 1 0 -2.650371 -1.280147 -1.478358 17 6 0 -2.127329 0.682432 -0.728336 18 1 0 -2.680559 1.209042 -1.503697 19 8 0 1.811876 -1.147120 -0.154774 20 8 0 1.807109 1.149955 -0.199289 21 6 0 2.430138 0.013001 0.392466 22 1 0 3.502851 0.010958 0.153497 23 1 0 2.286147 0.033150 1.482096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513792 0.000000 3 C 2.559576 2.727398 0.000000 4 C 1.558253 2.557057 1.516446 0.000000 5 H 1.095421 2.136949 3.314250 2.214457 0.000000 6 H 1.098923 2.127420 3.294315 2.183980 1.748872 7 H 2.209629 3.335491 2.148698 1.094892 2.370909 8 H 2.184643 3.263398 2.122399 1.098758 2.928483 9 C 2.838822 2.336684 3.010341 3.198046 2.749588 10 H 3.494219 2.540387 3.687719 4.050296 3.481356 11 C 3.192605 3.039224 2.293521 2.833854 3.289976 12 H 4.051430 3.717718 2.507081 3.495818 4.301077 13 H 3.538149 3.810975 1.089260 2.214393 4.201725 14 H 2.214751 1.089123 3.809775 3.538826 2.483790 15 C 2.926397 2.402027 1.387753 2.516955 3.836242 16 H 4.013767 3.380591 2.153551 3.490779 4.916311 17 C 2.520918 1.385979 2.398410 2.917392 3.374008 18 H 3.493323 2.150096 3.378163 4.004533 4.275779 19 O 3.600055 3.942771 3.009398 3.065925 3.386542 20 O 3.066023 3.045388 3.913611 3.605568 2.458931 21 C 3.460265 3.905295 3.874437 3.464596 2.833694 22 H 4.534681 4.913011 4.880022 4.538929 3.825922 23 H 3.166206 4.008317 3.986103 3.172442 2.405813 6 7 8 9 10 6 H 0.000000 7 H 2.895067 0.000000 8 H 2.287468 1.748812 0.000000 9 C 3.891116 3.331059 4.275144 0.000000 10 H 4.441164 4.336637 5.076116 1.076993 0.000000 11 C 4.275196 2.787696 3.880466 1.389584 2.216109 12 H 5.089258 3.524875 4.430884 2.211629 2.691729 13 H 4.231720 2.486331 2.573976 3.748899 4.461575 14 H 2.571957 4.226893 4.205560 2.747409 2.651756 15 C 3.511694 3.387885 2.973769 3.204224 3.488951 16 H 4.553098 4.290543 3.830119 3.960229 4.092726 17 C 3.011344 3.848956 3.466191 2.893092 2.906431 18 H 3.866053 4.931565 4.502238 3.515020 3.192112 19 O 4.648643 2.498182 4.056564 2.266349 3.246983 20 O 4.047455 3.422192 4.662137 1.392469 2.083085 21 C 4.445538 2.868254 4.466934 2.266354 3.207878 22 H 5.495660 3.859131 5.519091 3.047151 3.821403 23 H 3.990917 2.428672 4.023730 2.971113 3.960527 11 12 13 14 15 11 C 0.000000 12 H 1.077900 0.000000 13 H 2.693351 2.603824 0.000000 14 H 3.785796 4.496802 4.888419 0.000000 15 C 2.878279 2.895668 2.141300 3.385428 0.000000 16 H 3.493109 3.170666 2.470957 4.272112 1.088185 17 C 3.208987 3.497742 3.384247 2.138288 1.407089 18 H 3.973871 4.110192 4.273450 2.463395 2.164895 19 O 1.393769 2.084047 3.159195 4.644233 3.986710 20 O 2.265035 3.241618 4.604240 3.213569 4.375355 21 C 2.265776 3.204994 4.287389 4.333162 4.733328 22 H 3.047846 3.817305 5.186273 5.236782 5.729568 23 H 2.969529 3.959770 4.415801 4.450701 4.974152 16 17 18 19 20 16 H 0.000000 17 C 2.165138 0.000000 18 H 2.489501 1.088378 0.000000 19 O 4.656310 4.381047 5.249101 0.000000 20 O 5.235508 3.997283 4.673771 2.297511 0.000000 21 C 5.566308 4.740764 5.580786 1.423938 1.425133 22 H 6.495540 5.738243 6.512776 2.072576 2.072996 23 H 5.904087 4.978589 5.913193 2.072996 2.074557 21 22 23 21 C 0.000000 22 H 1.099010 0.000000 23 H 1.099287 1.801676 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 0.784364 -0.801506 1.401757 2 6 0 1.219114 -1.364843 0.065640 3 6 0 1.179619 1.362136 0.092613 4 6 0 0.785921 0.756558 1.425987 5 1 0 -0.197455 -1.213910 1.658469 6 1 0 1.474744 -1.178041 2.169369 7 1 0 -0.184051 1.155551 1.740227 8 1 0 1.509501 1.109158 2.173900 9 6 0 -0.754751 -0.679623 -0.980507 10 1 0 -0.495110 -1.317410 -1.808594 11 6 0 -0.755346 0.709661 -0.951622 12 1 0 -0.506090 1.373912 -1.763108 13 1 0 1.064276 2.442684 0.017784 14 1 0 1.129792 -2.444928 -0.042184 15 6 0 2.112943 0.724494 -0.712481 16 1 0 2.650371 1.280147 -1.478358 17 6 0 2.127329 -0.682432 -0.728336 18 1 0 2.680559 -1.209042 -1.503697 19 8 0 -1.811876 1.147120 -0.154774 20 8 0 -1.807109 -1.149955 -0.199289 21 6 0 -2.430138 -0.013001 0.392466 22 1 0 -3.502851 -0.010958 0.153497 23 1 0 -2.286147 -0.033150 1.482096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9187966 1.0104132 0.9444582 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.482233302389 -1.514626862203 2.648936857901 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 1.482233302389 -1.514626862203 2.648936857901 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 1.482233302389 -1.514626862203 2.648936857901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.482233302389 -1.514626862203 2.648936857901 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.303791668654 -2.579179566752 0.124041646408 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 2.303791668654 -2.579179566752 0.124041646408 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 2.303791668654 -2.579179566752 0.124041646408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.303791668654 -2.579179566752 0.124041646408 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.229157273924 2.574063918286 0.175013229390 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 2.229157273924 2.574063918286 0.175013229390 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 2.229157273924 2.574063918286 0.175013229390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.229157273924 2.574063918286 0.175013229390 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.485175799603 1.429687395112 2.694724922101 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 1.485175799603 1.429687395112 2.694724922101 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 1.485175799603 1.429687395112 2.694724922101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.485175799603 1.429687395112 2.694724922101 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.373135770925 -2.293957356297 3.134052232926 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 -0.373135770925 -2.293957356297 3.134052232926 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.786862383218 -2.226174977445 4.099513314217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.786862383218 -2.226174977445 4.099513314217 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.347805587381 2.183675014591 3.288552462099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.347805587381 2.183675014591 3.288552462099 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.852543878655 2.096004739646 4.108075663326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.852543878655 2.096004739646 4.108075663326 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.426272519480 -1.284301180679 -1.852889678332 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 C9 Shell 26 SP 3 bf 70 - 73 -1.426272519480 -1.284301180679 -1.852889678332 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 C9 Shell 27 SP 1 bf 74 - 77 -1.426272519480 -1.284301180679 -1.852889678332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.426272519480 -1.284301180679 -1.852889678332 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.935622215871 -2.489543974060 -3.417747322535 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.935622215871 -2.489543974060 -3.417747322535 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.427396733879 1.341065100195 -1.798304938983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.427396733879 1.341065100195 -1.798304938983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.427396733879 1.341065100195 -1.798304938983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.427396733879 1.341065100195 -1.798304938983 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.956371074353 2.596317542715 -3.331791239654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.956371074353 2.596317542715 -3.331791239654 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.011190726861 4.616003726058 0.033606912593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.011190726861 4.616003726058 0.033606912593 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.134997416788 -4.620244405890 -0.079716184144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.134997416788 -4.620244405890 -0.079716184144 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.992883947932 1.369095051474 -1.346393941839 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 42 SP 3 bf 108 - 111 3.992883947932 1.369095051474 -1.346393941839 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 43 SP 1 bf 112 - 115 3.992883947932 1.369095051474 -1.346393941839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.992883947932 1.369095051474 -1.346393941839 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.008475753129 2.419126979603 -2.793691723315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.008475753129 2.419126979603 -2.793691723315 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 4.020069373238 -1.289609779550 -1.376355549676 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 48 SP 3 bf 125 - 128 4.020069373238 -1.289609779550 -1.376355549676 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 49 SP 1 bf 129 - 132 4.020069373238 -1.289609779550 -1.376355549676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 4.020069373238 -1.289609779550 -1.376355549676 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.065522496291 -2.284758527140 -2.841575493796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.065522496291 -2.284758527140 -2.841575493796 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.423949030693 2.167742935858 -0.292480449446 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 54 SP 3 bf 142 - 145 -3.423949030693 2.167742935858 -0.292480449446 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 55 SP 1 bf 146 - 149 -3.423949030693 2.167742935858 -0.292480449446 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.423949030693 2.167742935858 -0.292480449446 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.414940991681 -2.173099721432 -0.376601608251 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 58 SP 3 bf 157 - 160 -3.414940991681 -2.173099721432 -0.376601608251 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 59 SP 1 bf 161 - 164 -3.414940991681 -2.173099721432 -0.376601608251 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.414940991681 -2.173099721432 -0.376601608251 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.592295033234 -0.024567958318 0.741653279515 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 62 SP 3 bf 172 - 175 -4.592295033234 -0.024567958318 0.741653279515 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 63 SP 1 bf 176 - 179 -4.592295033234 -0.024567958318 0.741653279515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.592295033234 -0.024567958318 0.741653279515 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.619428822167 -0.020707114520 0.290067315265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.619428822167 -0.020707114520 0.290067315265 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.320191480138 -0.062644068064 2.800755565691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.320191480138 -0.062644068064 2.800755565691 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3752062507 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.488582868 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.81D-05 1.39D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-10 2.12D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-13 4.94D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17752 -19.17672 -10.29297 -10.23895 -10.23831 Alpha occ. eigenvalues -- -10.18637 -10.18571 -10.17969 -10.17941 -10.16934 Alpha occ. eigenvalues -- -10.16849 -1.10722 -1.01349 -0.82874 -0.76605 Alpha occ. eigenvalues -- -0.73334 -0.72826 -0.64386 -0.61478 -0.60382 Alpha occ. eigenvalues -- -0.58427 -0.53220 -0.51097 -0.49400 -0.46988 Alpha occ. eigenvalues -- -0.44748 -0.44320 -0.44266 -0.40517 -0.39742 Alpha occ. eigenvalues -- -0.38933 -0.38391 -0.37272 -0.35553 -0.34777 Alpha occ. eigenvalues -- -0.32839 -0.31879 -0.31669 -0.28631 -0.19780 Alpha occ. eigenvalues -- -0.18577 Alpha virt. eigenvalues -- -0.00679 0.00985 0.08387 0.11200 0.11876 Alpha virt. eigenvalues -- 0.12372 0.12451 0.13525 0.14448 0.14545 Alpha virt. eigenvalues -- 0.16295 0.17175 0.17800 0.19191 0.19705 Alpha virt. eigenvalues -- 0.20367 0.22506 0.23659 0.24272 0.24991 Alpha virt. eigenvalues -- 0.30465 0.31398 0.32612 0.37009 0.43265 Alpha virt. eigenvalues -- 0.47395 0.47905 0.49053 0.50787 0.52414 Alpha virt. eigenvalues -- 0.54594 0.54802 0.54908 0.56852 0.58014 Alpha virt. eigenvalues -- 0.60757 0.61353 0.61948 0.63679 0.66307 Alpha virt. eigenvalues -- 0.67888 0.71280 0.72246 0.74064 0.75186 Alpha virt. eigenvalues -- 0.77411 0.79727 0.80050 0.80839 0.82915 Alpha virt. eigenvalues -- 0.83946 0.85462 0.86423 0.88122 0.88434 Alpha virt. eigenvalues -- 0.88690 0.88728 0.89738 0.91093 0.93734 Alpha virt. eigenvalues -- 0.93945 0.95055 1.00777 1.01401 1.02579 Alpha virt. eigenvalues -- 1.02601 1.09184 1.09953 1.11571 1.14692 Alpha virt. eigenvalues -- 1.15348 1.18542 1.20386 1.24953 1.26628 Alpha virt. eigenvalues -- 1.36524 1.37210 1.39859 1.43243 1.43467 Alpha virt. eigenvalues -- 1.43907 1.47668 1.49340 1.52625 1.58382 Alpha virt. eigenvalues -- 1.63853 1.65880 1.71682 1.72529 1.76322 Alpha virt. eigenvalues -- 1.77141 1.79362 1.86192 1.87654 1.88552 Alpha virt. eigenvalues -- 1.90794 1.93464 1.95919 1.97506 1.97718 Alpha virt. eigenvalues -- 1.98264 2.00187 2.02053 2.03547 2.08823 Alpha virt. eigenvalues -- 2.12140 2.13949 2.16934 2.22384 2.25290 Alpha virt. eigenvalues -- 2.26133 2.27268 2.29349 2.30843 2.31803 Alpha virt. eigenvalues -- 2.37576 2.40227 2.43478 2.44852 2.45145 Alpha virt. eigenvalues -- 2.48307 2.52842 2.54635 2.60032 2.62781 Alpha virt. eigenvalues -- 2.64474 2.67556 2.69313 2.69495 2.73572 Alpha virt. eigenvalues -- 2.76942 2.80294 2.86574 2.87697 2.94499 Alpha virt. eigenvalues -- 3.10762 3.13271 4.01009 4.10490 4.12763 Alpha virt. eigenvalues -- 4.25029 4.26857 4.36187 4.36899 4.44649 Alpha virt. eigenvalues -- 4.48879 4.65329 4.87177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17752 -19.17672 -10.29297 -10.23895 -10.23831 1 1 C 1S 0.00000 -0.00001 -0.00001 -0.00007 -0.00016 2 2S -0.00002 -0.00006 -0.00003 -0.00007 -0.00033 3 2PX -0.00002 0.00002 0.00005 0.00010 0.00018 4 2PY 0.00000 -0.00001 -0.00005 -0.00005 0.00000 5 2PZ -0.00004 0.00000 0.00000 0.00014 0.00032 6 3S -0.00003 0.00049 0.00036 -0.00013 0.00036 7 3PX -0.00014 -0.00005 0.00004 -0.00022 -0.00153 8 3PY -0.00021 0.00010 0.00003 0.00001 0.00090 9 3PZ 0.00042 -0.00026 -0.00036 -0.00024 -0.00071 10 4XX 0.00002 -0.00002 -0.00003 -0.00004 -0.00013 11 4YY -0.00001 -0.00001 -0.00001 -0.00008 -0.00012 12 4ZZ -0.00002 -0.00002 0.00002 -0.00007 -0.00019 13 4XY 0.00000 0.00000 0.00002 0.00003 -0.00004 14 4XZ 0.00003 -0.00001 -0.00003 0.00000 -0.00002 15 4YZ 0.00000 -0.00001 0.00001 0.00005 -0.00002 16 2 C 1S -0.00002 0.00001 0.00004 -0.00004 -0.00024 17 2S -0.00015 0.00003 0.00010 -0.00018 -0.00090 18 2PX -0.00001 -0.00002 -0.00003 0.00007 0.00011 19 2PY -0.00001 0.00000 0.00006 -0.00004 -0.00016 20 2PZ 0.00001 0.00001 0.00003 0.00000 -0.00010 21 3S 0.00111 -0.00038 -0.00066 0.00043 0.00381 22 3PX 0.00006 0.00010 0.00018 -0.00063 -0.00091 23 3PY 0.00046 -0.00022 -0.00062 -0.00005 0.00138 24 3PZ -0.00013 -0.00017 -0.00035 -0.00005 -0.00002 25 4XX 0.00002 0.00000 0.00004 -0.00001 -0.00015 26 4YY -0.00002 0.00000 0.00004 -0.00012 -0.00032 27 4ZZ -0.00002 0.00001 0.00003 -0.00007 -0.00023 28 4XY 0.00001 0.00001 0.00002 -0.00004 -0.00011 29 4XZ -0.00001 0.00001 0.00003 0.00006 0.00013 30 4YZ 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00015 0.00019 32 2S 0.00003 -0.00015 0.00011 -0.00060 0.00074 33 2PX -0.00002 -0.00002 -0.00004 0.00010 -0.00004 34 2PY 0.00000 0.00000 -0.00006 0.00012 -0.00012 35 2PZ 0.00001 0.00001 0.00003 -0.00005 0.00010 36 3S -0.00040 0.00109 -0.00074 0.00233 -0.00324 37 3PX 0.00010 0.00009 0.00020 -0.00108 0.00054 38 3PY 0.00023 -0.00043 0.00067 -0.00070 0.00124 39 3PZ -0.00019 -0.00016 -0.00037 0.00000 0.00005 40 4XX 0.00000 0.00003 0.00004 -0.00007 0.00011 41 4YY 0.00000 -0.00002 0.00004 -0.00025 0.00023 42 4ZZ 0.00001 -0.00001 0.00004 -0.00017 0.00017 43 4XY -0.00001 -0.00002 -0.00002 0.00009 -0.00008 44 4XZ 0.00001 -0.00001 0.00003 0.00012 -0.00010 45 4YZ 0.00001 0.00000 0.00002 0.00004 -0.00005 46 4 C 1S -0.00001 0.00000 -0.00002 -0.00013 0.00012 47 2S -0.00006 -0.00001 -0.00004 -0.00019 0.00028 48 2PX 0.00002 -0.00002 0.00006 0.00017 -0.00012 49 2PY 0.00001 0.00000 0.00004 0.00004 0.00003 50 2PZ 0.00000 -0.00004 0.00000 0.00026 -0.00022 51 3S 0.00050 -0.00005 0.00048 -0.00018 -0.00046 52 3PX -0.00004 -0.00010 -0.00003 -0.00088 0.00129 53 3PY -0.00008 0.00019 0.00000 -0.00036 0.00079 54 3PZ -0.00028 0.00040 -0.00039 -0.00038 0.00055 55 4XX -0.00002 0.00002 -0.00003 -0.00009 0.00010 56 4YY -0.00001 -0.00001 -0.00002 -0.00012 0.00008 57 4ZZ -0.00001 -0.00002 0.00002 -0.00015 0.00014 58 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00005 59 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00002 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00005 61 5 H 1S 0.00010 -0.00004 -0.00006 -0.00002 -0.00020 62 2S -0.00050 0.00000 0.00018 -0.00020 -0.00029 63 6 H 1S -0.00003 0.00000 0.00001 0.00002 0.00014 64 2S -0.00012 0.00007 0.00011 0.00031 0.00094 65 7 H 1S -0.00004 0.00010 -0.00007 -0.00008 0.00018 66 2S 0.00001 -0.00046 0.00012 -0.00034 0.00019 67 8 H 1S 0.00000 -0.00003 0.00001 0.00008 -0.00012 68 2S 0.00007 -0.00012 0.00011 0.00068 -0.00071 69 9 C 1S 0.00001 -0.00001 -0.00012 0.52711 0.84162 70 2S 0.00030 0.00007 -0.00037 0.02573 0.04243 71 2PX -0.00026 0.00004 -0.00006 -0.00032 -0.00045 72 2PY -0.00016 -0.00002 -0.00014 -0.00027 0.00002 73 2PZ 0.00020 -0.00003 0.00002 0.00043 0.00080 74 3S -0.00223 0.00022 0.00087 -0.00255 -0.02009 75 3PX 0.00101 -0.00038 -0.00067 -0.00008 0.00028 76 3PY 0.00067 0.00003 0.00056 0.00157 -0.00460 77 3PZ -0.00086 0.00039 0.00079 -0.00010 -0.00291 78 4XX 0.00012 -0.00003 0.00007 -0.00486 -0.00739 79 4YY 0.00010 -0.00011 -0.00003 -0.00497 -0.00719 80 4ZZ 0.00005 -0.00004 -0.00003 -0.00484 -0.00731 81 4XY 0.00008 0.00002 -0.00004 0.00009 0.00000 82 4XZ -0.00007 0.00002 -0.00018 -0.00014 -0.00022 83 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00002 84 10 H 1S 0.00011 0.00005 0.00006 -0.00023 -0.00019 85 2S 0.00003 0.00011 0.00039 0.00121 0.00094 86 11 C 1S -0.00001 0.00001 -0.00012 0.84137 -0.52753 87 2S 0.00006 0.00030 -0.00038 0.04171 -0.02698 88 2PX 0.00004 -0.00026 -0.00006 -0.00047 0.00026 89 2PY 0.00002 0.00015 0.00014 0.00020 0.00016 90 2PZ -0.00003 0.00021 0.00002 0.00074 -0.00052 91 3S 0.00026 -0.00221 0.00090 -0.01144 0.01707 92 3PX -0.00039 0.00101 -0.00067 -0.00001 -0.00025 93 3PY -0.00006 -0.00064 -0.00058 0.00066 -0.00486 94 3PZ 0.00041 -0.00086 0.00078 -0.00142 0.00237 95 4XX -0.00003 0.00012 0.00007 -0.00759 0.00452 96 4YY -0.00011 0.00010 -0.00003 -0.00759 0.00430 97 4ZZ -0.00004 0.00006 -0.00003 -0.00753 0.00446 98 4XY -0.00002 -0.00008 0.00005 -0.00008 -0.00004 99 4XZ 0.00002 -0.00007 -0.00018 -0.00022 0.00014 100 4YZ 0.00003 0.00007 0.00000 -0.00008 -0.00001 101 12 H 1S 0.00005 0.00011 0.00006 -0.00027 0.00006 102 2S 0.00011 0.00004 0.00038 0.00152 -0.00036 103 13 H 1S 0.00000 -0.00001 -0.00002 -0.00007 0.00004 104 2S -0.00005 0.00009 -0.00025 -0.00006 -0.00001 105 14 H 1S -0.00001 0.00000 -0.00003 -0.00005 -0.00006 106 2S 0.00010 -0.00005 -0.00024 -0.00009 -0.00001 107 15 C 1S 0.00000 0.00002 -0.00002 -0.00009 0.00002 108 2S -0.00002 0.00011 -0.00007 -0.00011 0.00003 109 2PX 0.00000 0.00000 0.00002 0.00008 -0.00003 110 2PY -0.00001 0.00000 0.00005 0.00001 0.00000 111 2PZ -0.00001 -0.00002 0.00001 0.00002 0.00002 112 3S 0.00039 -0.00110 0.00019 0.00011 0.00116 113 3PX -0.00016 0.00043 -0.00023 0.00014 -0.00053 114 3PY -0.00026 0.00010 -0.00028 0.00029 -0.00032 115 3PZ 0.00014 -0.00024 0.00019 -0.00018 0.00051 116 4XX 0.00000 0.00001 -0.00001 -0.00007 0.00001 117 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00003 118 4ZZ 0.00000 0.00004 -0.00004 -0.00008 0.00002 119 4XY 0.00001 0.00000 0.00001 -0.00003 0.00001 120 4XZ 0.00000 0.00003 -0.00001 0.00000 0.00001 121 4YZ 0.00000 -0.00001 0.00000 0.00007 -0.00005 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 123 2S 0.00008 -0.00006 0.00013 -0.00026 0.00023 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 125 2S 0.00011 -0.00002 -0.00006 -0.00008 -0.00007 126 2PX -0.00001 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-0.00024 0.01318 0.00108 0.00089 -0.00345 147 3PX -0.00010 0.00035 -0.00053 0.00044 -0.00039 148 3PY -0.00009 -0.00037 0.00040 0.00062 0.00047 149 3PZ 0.00000 -0.00016 0.00038 -0.00008 -0.00006 150 4XX 0.00004 -0.00822 -0.00010 -0.00024 0.00033 151 4YY -0.00002 -0.00831 -0.00050 -0.00013 0.00036 152 4ZZ 0.00005 -0.00823 0.00000 -0.00017 0.00032 153 4XY 0.00001 -0.00001 -0.00018 0.00011 -0.00014 154 4XZ 0.00002 0.00004 0.00019 0.00039 -0.00030 155 4YZ 0.00000 0.00001 0.00017 -0.00008 0.00012 156 20 O 1S 0.99270 0.00249 -0.00007 0.00000 -0.00014 157 2S 0.02573 0.00013 0.00002 0.00017 -0.00032 158 2PX 0.00024 0.00000 0.00009 -0.00007 -0.00007 159 2PY 0.00089 -0.00002 0.00000 0.00005 -0.00002 160 2PZ -0.00010 0.00002 -0.00006 0.00005 0.00003 161 3S 0.01319 -0.00015 0.00110 -0.00080 0.00344 162 3PX 0.00035 -0.00009 -0.00053 0.00019 0.00050 163 3PY 0.00037 0.00010 -0.00041 -0.00077 0.00015 164 3PZ -0.00014 0.00000 0.00036 -0.00012 0.00005 165 4XX -0.00823 0.00000 -0.00010 -0.00007 -0.00040 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2S -0.01275 -0.04737 0.12021 0.19297 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68121 3 2PX 0.72529 4 2PY 0.68490 5 2PZ 0.69625 6 3S 0.58917 7 3PX 0.33343 8 3PY 0.27101 9 3PZ 0.28671 10 4XX 0.00498 11 4YY -0.00205 12 4ZZ -0.00038 13 4XY 0.00737 14 4XZ 0.00926 15 4YZ 0.00761 16 2 C 1S 1.99260 17 2S 0.70407 18 2PX 0.61242 19 2PY 0.72643 20 2PZ 0.68195 21 3S 0.59348 22 3PX 0.32823 23 3PY 0.24183 24 3PZ 0.25986 25 4XX -0.01525 26 4YY 0.01165 27 4ZZ -0.00551 28 4XY 0.00399 29 4XZ 0.00654 30 4YZ 0.00633 31 3 C 1S 1.99263 32 2S 0.70350 33 2PX 0.61398 34 2PY 0.72409 35 2PZ 0.68128 36 3S 0.59916 37 3PX 0.32470 38 3PY 0.24493 39 3PZ 0.25962 40 4XX -0.01473 41 4YY 0.01143 42 4ZZ -0.00550 43 4XY 0.00398 44 4XZ 0.00671 45 4YZ 0.00622 46 4 C 1S 1.99220 47 2S 0.68139 48 2PX 0.72571 49 2PY 0.68433 50 2PZ 0.69554 51 3S 0.58852 52 3PX 0.33226 53 3PY 0.26980 54 3PZ 0.28719 55 4XX 0.00513 56 4YY -0.00220 57 4ZZ -0.00073 58 4XY 0.00703 59 4XZ 0.00987 60 4YZ 0.00763 61 5 H 1S 0.53174 62 2S 0.32018 63 6 H 1S 0.52952 64 2S 0.32501 65 7 H 1S 0.53192 66 2S 0.32138 67 8 H 1S 0.52967 68 2S 0.32414 69 9 C 1S 1.99218 70 2S 0.70435 71 2PX 0.59431 72 2PY 0.75478 73 2PZ 0.65498 74 3S 0.49433 75 3PX 0.25669 76 3PY 0.17257 77 3PZ 0.26621 78 4XX -0.00761 79 4YY 0.00495 80 4ZZ 0.00026 81 4XY 0.01129 82 4XZ 0.01081 83 4YZ 0.01416 84 10 H 1S 0.52946 85 2S 0.30223 86 11 C 1S 1.99221 87 2S 0.70353 88 2PX 0.59355 89 2PY 0.75842 90 2PZ 0.65204 91 3S 0.49634 92 3PX 0.25505 93 3PY 0.17485 94 3PZ 0.26584 95 4XX -0.00730 96 4YY 0.00562 97 4ZZ -0.00036 98 4XY 0.01106 99 4XZ 0.01104 100 4YZ 0.01421 101 12 H 1S 0.52961 102 2S 0.30204 103 13 H 1S 0.53363 104 2S 0.34350 105 14 H 1S 0.53363 106 2S 0.34443 107 15 C 1S 1.99191 108 2S 0.70470 109 2PX 0.65056 110 2PY 0.74749 111 2PZ 0.68261 112 3S 0.50005 113 3PX 0.31898 114 3PY 0.20337 115 3PZ 0.30238 116 4XX -0.01151 117 4YY 0.00169 118 4ZZ -0.00564 119 4XY 0.00869 120 4XZ 0.00538 121 4YZ 0.00994 122 16 H 1S 0.53302 123 2S 0.35133 124 17 C 1S 1.99191 125 2S 0.70550 126 2PX 0.64906 127 2PY 0.74910 128 2PZ 0.68145 129 3S 0.49933 130 3PX 0.32181 131 3PY 0.20055 132 3PZ 0.30308 133 4XX -0.01158 134 4YY 0.00142 135 4ZZ -0.00544 136 4XY 0.00882 137 4XZ 0.00547 138 4YZ 0.00991 139 18 H 1S 0.53316 140 2S 0.35098 141 19 O 1S 1.99234 142 2S 0.89888 143 2PX 0.93332 144 2PY 0.96060 145 2PZ 1.01964 146 3S 1.00681 147 3PX 0.51734 148 3PY 0.55770 149 3PZ 0.57527 150 4XX 0.00156 151 4YY -0.00097 152 4ZZ -0.00534 153 4XY 0.00772 154 4XZ 0.00379 155 4YZ 0.00667 156 20 O 1S 1.99234 157 2S 0.89920 158 2PX 0.93344 159 2PY 0.96495 160 2PZ 1.01469 161 3S 1.00638 162 3PX 0.51744 163 3PY 0.56128 164 3PZ 0.57100 165 4XX 0.00154 166 4YY -0.00143 167 4ZZ -0.00499 168 4XY 0.00786 169 4XZ 0.00367 170 4YZ 0.00692 171 21 C 1S 1.99193 172 2S 0.71008 173 2PX 0.72237 174 2PY 0.53009 175 2PZ 0.73181 176 3S 0.45541 177 3PX 0.23945 178 3PY 0.09784 179 3PZ 0.24473 180 4XX 0.01373 181 4YY 0.00338 182 4ZZ 0.01377 183 4XY 0.01870 184 4XZ 0.00694 185 4YZ 0.01839 186 22 H 1S 0.54019 187 2S 0.31116 188 23 H 1S 0.54109 189 2S 0.31612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060584 0.375360 -0.032848 0.334077 0.352034 0.375875 2 C 0.375360 4.995852 -0.022726 -0.033333 -0.034778 -0.039255 3 C -0.032848 -0.022726 5.005724 0.373720 0.001157 0.002563 4 C 0.334077 -0.033333 0.373720 5.058786 -0.026898 -0.034237 5 H 0.352034 -0.034778 0.001157 -0.026898 0.605403 -0.042823 6 H 0.375875 -0.039255 0.002563 -0.034237 -0.042823 0.602965 7 H -0.027481 0.001481 -0.033346 0.353402 -0.012008 0.004281 8 H -0.033736 0.002203 -0.040056 0.376028 0.004405 -0.012450 9 C -0.002816 0.107332 -0.006271 -0.015232 -0.012123 0.002054 10 H 0.000339 -0.017813 0.001001 0.000315 0.000606 -0.000059 11 C -0.014235 -0.006342 0.111698 -0.005080 0.000421 0.000358 12 H 0.000285 0.001031 -0.019986 0.000543 -0.000055 0.000004 13 H 0.005213 0.000152 0.361640 -0.051031 -0.000158 -0.000111 14 H -0.051336 0.361759 0.000131 0.005224 -0.000515 -0.000760 15 C -0.031262 -0.044230 0.550158 -0.023110 0.001151 0.001551 16 H -0.000148 0.006067 -0.052195 0.005645 0.000017 0.000000 17 C -0.023784 0.557780 -0.043747 -0.031061 0.003384 -0.005422 18 H 0.005728 -0.052023 0.006116 -0.000168 -0.000204 -0.000055 19 O 0.000218 -0.000338 -0.011144 -0.004766 0.000182 -0.000028 20 O -0.005790 -0.010352 -0.000403 0.000380 0.014871 0.000046 21 C -0.000173 0.000295 0.000286 -0.000121 -0.000407 -0.000019 22 H 0.000047 -0.000072 -0.000078 0.000056 0.000289 -0.000002 23 H 0.000822 0.000568 0.000622 0.000534 -0.002038 0.000061 7 8 9 10 11 12 1 C -0.027481 -0.033736 -0.002816 0.000339 -0.014235 0.000285 2 C 0.001481 0.002203 0.107332 -0.017813 -0.006342 0.001031 3 C -0.033346 -0.040056 -0.006271 0.001001 0.111698 -0.019986 4 C 0.353402 0.376028 -0.015232 0.000315 -0.005080 0.000543 5 H -0.012008 0.004405 -0.012123 0.000606 0.000421 -0.000055 6 H 0.004281 -0.012450 0.002054 -0.000059 0.000358 0.000004 7 H 0.603524 -0.042392 0.000494 -0.000048 -0.010436 0.000547 8 H -0.042392 0.602367 0.000346 0.000003 0.002138 -0.000063 9 C 0.000494 0.000346 4.924484 0.380333 0.490139 -0.042177 10 H -0.000048 0.000003 0.380333 0.540027 -0.042172 -0.000106 11 C -0.010436 0.002138 0.490139 -0.042172 4.926261 0.380702 12 H 0.000547 -0.000063 -0.042177 -0.000106 0.380702 0.542293 13 H -0.000749 -0.000616 0.001203 -0.000036 -0.009434 -0.000494 14 H -0.000154 -0.000112 -0.008398 -0.000247 0.001014 -0.000031 15 C 0.003568 -0.006074 -0.023385 0.002230 -0.018690 -0.004165 16 H -0.000194 -0.000046 -0.000099 0.000021 0.000593 0.000310 17 C 0.001044 0.001808 -0.014699 -0.004053 -0.021646 0.002052 18 H 0.000017 -0.000003 0.000663 0.000249 -0.000054 0.000019 19 O 0.013296 0.000043 -0.038510 0.002485 0.229067 -0.036896 20 O 0.000138 -0.000028 0.230163 -0.036771 -0.038786 0.002491 21 C -0.000264 -0.000016 -0.058051 0.005644 -0.058105 0.005602 22 H 0.000243 -0.000002 0.003928 0.000120 0.003926 0.000135 23 H -0.001668 0.000058 0.004852 -0.000376 0.004765 -0.000391 13 14 15 16 17 18 1 C 0.005213 -0.051336 -0.031262 -0.000148 -0.023784 0.005728 2 C 0.000152 0.361759 -0.044230 0.006067 0.557780 -0.052023 3 C 0.361640 0.000131 0.550158 -0.052195 -0.043747 0.006116 4 C -0.051031 0.005224 -0.023110 0.005645 -0.031061 -0.000168 5 H -0.000158 -0.000515 0.001151 0.000017 0.003384 -0.000204 6 H -0.000111 -0.000760 0.001551 0.000000 -0.005422 -0.000055 7 H -0.000749 -0.000154 0.003568 -0.000194 0.001044 0.000017 8 H -0.000616 -0.000112 -0.006074 -0.000046 0.001808 -0.000003 9 C 0.001203 -0.008398 -0.023385 -0.000099 -0.014699 0.000663 10 H -0.000036 -0.000247 0.002230 0.000021 -0.004053 0.000249 11 C -0.009434 0.001014 -0.018690 0.000593 -0.021646 -0.000054 12 H -0.000494 -0.000031 -0.004165 0.000310 0.002052 0.000019 13 H 0.614330 -0.000004 -0.042585 -0.007960 0.007423 -0.000145 14 H -0.000004 0.614304 0.007370 -0.000146 -0.042410 -0.008069 15 C -0.042585 0.007370 4.911988 0.367293 0.509888 -0.052055 16 H -0.007960 -0.000146 0.367293 0.624157 -0.051546 -0.007402 17 C 0.007423 -0.042410 0.509888 -0.051546 4.897756 0.366809 18 H -0.000145 -0.008069 -0.052055 -0.007402 0.366809 0.624737 19 O 0.000547 -0.000011 0.000634 -0.000013 0.000446 0.000001 20 O -0.000013 0.000471 0.000481 0.000001 0.000502 -0.000013 21 C -0.000046 -0.000032 -0.000109 0.000000 -0.000105 0.000000 22 H 0.000000 0.000000 0.000007 0.000000 0.000006 0.000000 23 H 0.000009 0.000008 -0.000052 0.000000 -0.000043 0.000000 19 20 21 22 23 1 C 0.000218 -0.005790 -0.000173 0.000047 0.000822 2 C -0.000338 -0.010352 0.000295 -0.000072 0.000568 3 C -0.011144 -0.000403 0.000286 -0.000078 0.000622 4 C -0.004766 0.000380 -0.000121 0.000056 0.000534 5 H 0.000182 0.014871 -0.000407 0.000289 -0.002038 6 H -0.000028 0.000046 -0.000019 -0.000002 0.000061 7 H 0.013296 0.000138 -0.000264 0.000243 -0.001668 8 H 0.000043 -0.000028 -0.000016 -0.000002 0.000058 9 C -0.038510 0.230163 -0.058051 0.003928 0.004852 10 H 0.002485 -0.036771 0.005644 0.000120 -0.000376 11 C 0.229067 -0.038786 -0.058105 0.003926 0.004765 12 H -0.036896 0.002491 0.005602 0.000135 -0.000391 13 H 0.000547 -0.000013 -0.000046 0.000000 0.000009 14 H -0.000011 0.000471 -0.000032 0.000000 0.000008 15 C 0.000634 0.000481 -0.000109 0.000007 -0.000052 16 H -0.000013 0.000001 0.000000 0.000000 0.000000 17 C 0.000446 0.000502 -0.000105 0.000006 -0.000043 18 H 0.000001 -0.000013 0.000000 0.000000 0.000000 19 O 8.192399 -0.042104 0.255675 -0.037100 -0.048748 20 O -0.042104 8.189536 0.254939 -0.036948 -0.048518 21 C 0.255675 0.254939 4.666895 0.364423 0.362325 22 H -0.037100 -0.036948 0.364423 0.625172 -0.072801 23 H -0.048748 -0.048518 0.362325 -0.072801 0.657224 Mulliken charges: 1 1 C -0.286972 2 C -0.148619 3 C -0.152016 4 C -0.283670 5 H 0.148083 6 H 0.145463 7 H 0.146706 8 H 0.146195 9 C 0.075769 10 H 0.168307 11 C 0.073901 12 H 0.168352 13 H 0.122864 14 H 0.121945 15 C -0.110604 16 H 0.115645 17 C -0.110381 18 H 0.115854 19 O -0.475333 20 O -0.474292 21 C 0.201365 22 H 0.148649 23 H 0.142788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006574 2 C -0.026673 3 C -0.029152 4 C 0.009230 9 C 0.244077 11 C 0.242254 15 C 0.005041 17 C 0.005473 19 O -0.475333 20 O -0.474292 21 C 0.492802 APT charges: 1 1 C -0.852150 2 C -0.692565 3 C -0.693771 4 C -0.856910 5 H 0.323743 6 H 0.553022 7 H 0.332040 8 H 0.551469 9 C -0.404821 10 H 0.522088 11 C -0.404096 12 H 0.521132 13 H 0.473468 14 H 0.478393 15 C -0.401870 16 H 0.580178 17 C -0.405587 18 H 0.581525 19 O -0.300342 20 O -0.297611 21 C -0.605317 22 H 0.647328 23 H 0.350653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024615 2 C -0.214172 3 C -0.220303 4 C 0.026599 9 C 0.117267 11 C 0.117037 15 C 0.178307 17 C 0.175939 19 O -0.300342 20 O -0.297611 21 C 0.392665 Electronic spatial extent (au): = 1465.4946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3620 Y= -0.0016 Z= -0.3068 Tot= 0.4745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8321 YY= -66.2721 ZZ= -61.1820 XY= 0.0104 XZ= -2.5127 YZ= -0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4034 YY= -1.8434 ZZ= 3.2467 XY= 0.0104 XZ= -2.5127 YZ= -0.1010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.8864 YYY= 0.1854 ZZZ= -4.3626 XYY= 4.5845 XXY= -0.3040 XXZ= 1.8692 XZZ= -4.3858 YZZ= -0.0780 YYZ= -4.6292 XYZ= 0.1813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.4985 YYYY= -454.2534 ZZZZ= -397.4834 XXXY= 0.3563 XXXZ= -24.7758 YYYX= -0.3593 YYYZ= -0.1977 ZZZX= 1.0694 ZZZY= 0.4621 XXYY= -271.4089 XXZZ= -231.0819 YYZZ= -136.5830 XXYZ= -0.3585 YYXZ= -2.5265 ZZXY= -0.0586 N-N= 6.503752062507D+02 E-N=-2.465723933091D+03 KE= 4.958519407812D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177524 29.026215 2 O -19.176717 29.026229 3 O -10.292970 15.888417 4 O -10.238953 15.881632 5 O -10.238308 15.891553 6 O -10.186375 15.887475 7 O -10.185715 15.887013 8 O -10.179691 15.883959 9 O -10.179409 15.888016 10 O -10.169342 15.878051 11 O -10.168485 15.883766 12 O -1.107224 2.297231 13 O -1.013486 2.785562 14 O -0.828742 1.400791 15 O -0.766055 1.723547 16 O -0.733343 1.472438 17 O -0.728257 1.513403 18 O -0.643860 1.894398 19 O -0.614781 1.766517 20 O -0.603823 1.447939 21 O -0.584266 1.409201 22 O -0.532199 1.339902 23 O -0.510965 1.179592 24 O -0.493996 0.992480 25 O -0.469884 1.355908 26 O -0.447478 1.568942 27 O -0.443203 1.015193 28 O -0.442663 1.698579 29 O -0.405171 1.355014 30 O -0.397417 1.216643 31 O -0.389326 1.735697 32 O -0.383913 1.288288 33 O -0.372719 1.515931 34 O -0.355528 2.453984 35 O -0.347769 1.403849 36 O -0.328394 1.766383 37 O -0.318795 1.471630 38 O -0.316693 1.391580 39 O -0.286314 1.367352 40 O -0.197802 1.289319 41 O -0.185773 1.786351 42 V -0.006789 1.486206 43 V 0.009855 1.667172 44 V 0.083872 0.932817 45 V 0.111998 0.978812 46 V 0.118763 1.790631 47 V 0.123719 1.275710 48 V 0.124505 1.573006 49 V 0.135254 1.071768 50 V 0.144480 1.537029 51 V 0.145453 1.046795 52 V 0.162954 1.634121 53 V 0.171754 1.398510 54 V 0.177996 1.358654 55 V 0.191911 1.272734 56 V 0.197046 2.316595 57 V 0.203667 1.225542 58 V 0.225062 1.364131 59 V 0.236586 1.148390 60 V 0.242717 1.382622 61 V 0.249914 1.436374 62 V 0.304648 1.682751 63 V 0.313982 1.481809 64 V 0.326121 1.736937 65 V 0.370090 2.542708 66 V 0.432649 1.928442 67 V 0.473952 1.814603 68 V 0.479047 1.844282 69 V 0.490531 1.611471 70 V 0.507868 2.049460 71 V 0.524142 2.082642 72 V 0.545940 2.542133 73 V 0.548016 1.887734 74 V 0.549077 1.984986 75 V 0.568516 2.351862 76 V 0.580136 2.174659 77 V 0.607571 2.312044 78 V 0.613530 1.956328 79 V 0.619484 1.952206 80 V 0.636793 2.353038 81 V 0.663071 2.523389 82 V 0.678882 2.529231 83 V 0.712796 2.393045 84 V 0.722457 2.420881 85 V 0.740643 2.509024 86 V 0.751862 2.577898 87 V 0.774107 2.130686 88 V 0.797272 2.425009 89 V 0.800495 2.611101 90 V 0.808387 2.563273 91 V 0.829154 2.499943 92 V 0.839461 2.264131 93 V 0.854624 2.760591 94 V 0.864231 2.711121 95 V 0.881218 2.606299 96 V 0.884343 2.620394 97 V 0.886903 2.638015 98 V 0.887278 2.796046 99 V 0.897379 2.577232 100 V 0.910933 2.703108 101 V 0.937339 2.624285 102 V 0.939451 2.598067 103 V 0.950547 2.734546 104 V 1.007770 2.254147 105 V 1.014006 2.281648 106 V 1.025787 2.761370 107 V 1.026010 2.608298 108 V 1.091840 3.041253 109 V 1.099531 2.633564 110 V 1.115706 2.842711 111 V 1.146924 2.989371 112 V 1.153484 2.630813 113 V 1.185418 2.481007 114 V 1.203859 2.549593 115 V 1.249535 2.393228 116 V 1.266276 2.518552 117 V 1.365244 2.844397 118 V 1.372096 2.629165 119 V 1.398590 2.573243 120 V 1.432429 2.569886 121 V 1.434672 2.719959 122 V 1.439071 2.584895 123 V 1.476676 2.604845 124 V 1.493396 2.730790 125 V 1.526253 2.730217 126 V 1.583819 2.731006 127 V 1.638527 2.853845 128 V 1.658801 2.858613 129 V 1.716822 2.888472 130 V 1.725290 2.909670 131 V 1.763216 2.905875 132 V 1.771405 3.082101 133 V 1.793615 3.087246 134 V 1.861915 3.085591 135 V 1.876544 3.229467 136 V 1.885519 3.366184 137 V 1.907939 3.234410 138 V 1.934639 3.249110 139 V 1.959192 3.450202 140 V 1.975062 3.551960 141 V 1.977177 3.636128 142 V 1.982640 3.579253 143 V 2.001874 3.535383 144 V 2.020533 3.611527 145 V 2.035475 3.544083 146 V 2.088231 3.494003 147 V 2.121396 3.688105 148 V 2.139490 3.505614 149 V 2.169343 3.668366 150 V 2.223842 3.499812 151 V 2.252895 3.534841 152 V 2.261331 3.564113 153 V 2.272683 3.598202 154 V 2.293494 3.603913 155 V 2.308432 3.859350 156 V 2.318030 3.620672 157 V 2.375761 3.786248 158 V 2.402271 3.846603 159 V 2.434784 3.874379 160 V 2.448519 3.765864 161 V 2.451452 3.860942 162 V 2.483069 3.927758 163 V 2.528416 3.919283 164 V 2.546354 4.000407 165 V 2.600318 4.364496 166 V 2.627811 4.427479 167 V 2.644739 4.266489 168 V 2.675558 4.214946 169 V 2.693133 4.347201 170 V 2.694951 4.331022 171 V 2.735720 4.293259 172 V 2.769420 4.311804 173 V 2.802944 4.563073 174 V 2.865736 4.486124 175 V 2.876971 4.647110 176 V 2.944987 4.768395 177 V 3.107618 4.914918 178 V 3.132708 4.847199 179 V 4.010089 10.876278 180 V 4.104903 10.794128 181 V 4.127631 10.150823 182 V 4.250285 10.407492 183 V 4.268574 10.227418 184 V 4.361870 10.484865 185 V 4.368989 10.260581 186 V 4.446494 10.328995 187 V 4.488791 10.365167 188 V 4.653289 10.714440 189 V 4.871767 11.541914 Total kinetic energy from orbitals= 4.958519407812D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.684 0.882 180.016 -8.168 0.187 126.751 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 -0.000176824 0.000260728 0.000029893 2 6 -0.000377622 0.000042486 -0.000464904 3 6 -0.000069963 -0.000452474 0.000720146 4 6 -0.000595515 0.000321131 -0.000214510 5 1 0.000194662 -0.000535252 0.000781328 6 1 -0.000079236 0.000011642 -0.000049590 7 1 0.000344040 -0.000152994 -0.000143097 8 1 0.000011800 0.000250688 0.000210631 9 6 0.000958052 -0.000857696 -0.000025166 10 1 -0.000165364 -0.000080239 -0.000100493 11 6 -0.000633415 0.000561218 -0.001120648 12 1 0.000439279 0.000220337 0.000116583 13 1 -0.000112227 0.000022986 0.000045868 14 1 0.000292376 0.000001494 0.000119375 15 6 0.001148316 -0.000468650 0.000050502 16 1 0.000005093 -0.000052282 0.000026657 17 6 -0.000145988 0.000522675 0.000231801 18 1 0.000036604 -0.000008597 -0.000024102 19 8 -0.000490322 0.000033818 -0.000374464 20 8 -0.000295881 0.000130480 -0.000015500 21 6 -0.000312991 0.000041671 0.000708866 22 1 -0.000014732 0.000045313 0.000170593 23 1 0.000039858 0.000141516 -0.000679770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148316 RMS 0.000389063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000644963 RMS 0.000172087 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 --- -0.03172 0.00047 0.00104 0.00168 0.00445 Eigenvalues --- 0.00526 0.01273 0.01371 0.01445 0.01593 Eigenvalues --- 0.01673 0.01905 0.02067 0.02140 0.02243 Eigenvalues --- 0.02587 0.02652 0.03129 0.03275 0.03683 Eigenvalues --- 0.03990 0.04168 0.04592 0.04695 0.04919 Eigenvalues --- 0.05185 0.05257 0.05747 0.05899 0.06424 Eigenvalues --- 0.06908 0.07188 0.08933 0.09324 0.11241 Eigenvalues --- 0.11864 0.12411 0.12643 0.15554 0.16401 Eigenvalues --- 0.18530 0.18816 0.23370 0.24230 0.26933 Eigenvalues --- 0.27703 0.29709 0.30234 0.30871 0.32074 Eigenvalues --- 0.32460 0.32895 0.34610 0.35267 0.35318 Eigenvalues --- 0.35475 0.35577 0.36561 0.38081 0.38397 Eigenvalues --- 0.41260 0.41704 0.43979 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56997 -0.55631 0.17240 -0.16895 -0.14911 D78 D69 D71 R17 D56 1 0.14389 0.12345 -0.11887 0.11418 0.11165 RFO step: Lambda0=3.757629117D-06 Lambda=-1.67967731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01888864 RMS(Int)= 0.00052732 Iteration 2 RMS(Cart)= 0.00044149 RMS(Int)= 0.00031258 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86065 0.00036 0.00000 0.00230 0.00220 2.86285 R2 2.94467 -0.00009 0.00000 0.00006 -0.00096 2.94371 R3 2.07005 0.00002 0.00000 0.00022 -0.00017 2.06987 R4 2.07666 0.00002 0.00000 -0.00003 -0.00003 2.07663 R5 4.41569 0.00018 0.00000 -0.03482 -0.03506 4.38063 R6 2.05814 0.00001 0.00000 -0.00010 -0.00010 2.05804 R7 2.61912 -0.00029 0.00000 0.00089 0.00100 2.62012 R8 2.86567 -0.00018 0.00000 -0.00237 -0.00266 2.86301 R9 4.33413 0.00026 0.00000 0.03707 0.03705 4.37117 R10 2.05840 -0.00004 0.00000 -0.00036 -0.00036 2.05804 R11 2.62247 -0.00064 0.00000 -0.00216 -0.00204 2.62043 R12 2.06905 0.00016 0.00000 0.00123 0.00076 2.06980 R13 2.07635 0.00006 0.00000 0.00022 0.00022 2.07657 R14 4.54633 -0.00022 0.00000 -0.10923 -0.10866 4.43767 R15 4.58953 -0.00017 0.00000 -0.15934 -0.15893 4.43060 R16 2.03522 0.00007 0.00000 0.00045 0.00045 2.03567 R17 2.62593 -0.00060 0.00000 -0.00093 -0.00103 2.62490 R18 2.63139 -0.00007 0.00000 0.00044 0.00053 2.63191 R19 2.03693 -0.00032 0.00000 -0.00118 -0.00118 2.03575 R20 2.63384 -0.00035 0.00000 -0.00157 -0.00134 2.63250 R21 2.05637 0.00000 0.00000 0.00020 0.00020 2.05657 R22 2.65901 0.00044 0.00000 0.00133 0.00157 2.66058 R23 2.05674 -0.00001 0.00000 -0.00014 -0.00014 2.05660 R24 2.69085 0.00017 0.00000 0.00087 0.00102 2.69187 R25 2.69311 0.00002 0.00000 -0.00104 -0.00115 2.69197 R26 2.07683 -0.00005 0.00000 -0.00198 -0.00198 2.07485 R27 2.07735 -0.00039 0.00000 -0.00102 -0.00063 2.07672 A1 1.96658 -0.00008 0.00000 0.00080 0.00085 1.96743 A2 1.90091 0.00003 0.00000 0.00970 0.01021 1.91112 A3 1.88451 0.00011 0.00000 -0.00465 -0.00470 1.87981 A4 1.95378 -0.00009 0.00000 -0.00439 -0.00509 1.94869 A5 1.90828 0.00001 0.00000 -0.00104 -0.00098 1.90730 A6 1.84459 0.00003 0.00000 -0.00061 -0.00046 1.84413 A7 1.61424 0.00019 0.00000 0.01945 0.01932 1.63356 A8 2.01848 -0.00008 0.00000 -0.00192 -0.00177 2.01670 A9 2.10667 -0.00007 0.00000 -0.00711 -0.00738 2.09929 A10 1.74895 -0.00004 0.00000 -0.00920 -0.00931 1.73964 A11 1.72408 -0.00022 0.00000 0.00287 0.00311 1.72719 A12 2.07751 0.00018 0.00000 0.00334 0.00338 2.08089 A13 1.63854 0.00029 0.00000 -0.00132 -0.00155 1.63700 A14 2.01425 0.00010 0.00000 0.00201 0.00209 2.01634 A15 2.09581 -0.00010 0.00000 0.00254 0.00232 2.09812 A16 1.73310 0.00013 0.00000 0.00528 0.00523 1.73834 A17 1.74421 -0.00043 0.00000 -0.01601 -0.01577 1.72844 A18 2.07964 0.00002 0.00000 0.00122 0.00129 2.08093 A19 1.96696 0.00017 0.00000 0.00082 0.00095 1.96791 A20 1.94760 0.00006 0.00000 0.00147 0.00103 1.94863 A21 1.90934 -0.00018 0.00000 -0.00218 -0.00221 1.90713 A22 1.91434 -0.00030 0.00000 -0.00309 -0.00298 1.91136 A23 1.87485 0.00017 0.00000 0.00410 0.00412 1.87897 A24 1.84534 0.00009 0.00000 -0.00114 -0.00090 1.84443 A25 2.18486 0.00002 0.00000 -0.02980 -0.02989 2.15497 A26 2.16267 -0.00012 0.00000 -0.00594 -0.00609 2.15658 A27 1.53772 0.00005 0.00000 0.00500 0.00506 1.54278 A28 1.85901 0.00007 0.00000 0.00470 0.00464 1.86364 A29 1.86312 -0.00034 0.00000 0.00309 0.00319 1.86631 A30 2.22452 -0.00012 0.00000 -0.00544 -0.00540 2.21913 A31 1.99714 0.00003 0.00000 -0.00247 -0.00248 1.99465 A32 1.90256 0.00019 0.00000 0.00002 -0.00014 1.90242 A33 1.86871 0.00010 0.00000 -0.00372 -0.00373 1.86498 A34 1.54315 0.00028 0.00000 0.00186 0.00179 1.54495 A35 1.86496 -0.00040 0.00000 0.00041 0.00061 1.86557 A36 2.21475 0.00005 0.00000 0.00335 0.00344 2.21820 A37 1.90287 -0.00001 0.00000 -0.00055 -0.00081 1.90206 A38 1.99576 -0.00006 0.00000 -0.00177 -0.00164 1.99411 A39 2.10116 -0.00019 0.00000 -0.00161 -0.00156 2.09960 A40 2.06331 0.00028 0.00000 0.00376 0.00366 2.06697 A41 2.09161 -0.00007 0.00000 -0.00104 -0.00101 2.09060 A42 2.07049 -0.00018 0.00000 -0.00273 -0.00284 2.06765 A43 2.09782 0.00008 0.00000 0.00142 0.00145 2.09927 A44 2.09095 0.00009 0.00000 -0.00046 -0.00041 2.09054 A45 1.86830 0.00014 0.00000 -0.00232 -0.00297 1.86533 A46 1.86908 -0.00006 0.00000 -0.00301 -0.00364 1.86544 A47 1.87610 -0.00027 0.00000 -0.00156 -0.00223 1.87387 A48 1.91635 0.00009 0.00000 -0.00034 -0.00027 1.91608 A49 1.91665 0.00017 0.00000 0.00156 0.00208 1.91873 A50 1.91549 0.00002 0.00000 0.00054 0.00061 1.91610 A51 1.91739 0.00026 0.00000 0.00068 0.00107 1.91845 A52 1.92135 -0.00027 0.00000 -0.00088 -0.00125 1.92010 A53 1.02509 0.00003 0.00000 0.03153 0.03171 1.05681 A54 1.76744 0.00006 0.00000 0.05574 0.05558 1.82303 A55 1.78212 0.00010 0.00000 0.04474 0.04416 1.82628 D1 -1.23685 0.00016 0.00000 0.01359 0.01354 -1.22331 D2 -3.02705 0.00012 0.00000 0.01442 0.01455 -3.01250 D3 0.53893 0.00000 0.00000 0.02774 0.02772 0.56666 D4 0.94201 0.00000 0.00000 0.01573 0.01523 0.95723 D5 -0.84819 -0.00004 0.00000 0.01657 0.01623 -0.83196 D6 2.71779 -0.00015 0.00000 0.02988 0.02940 2.74720 D7 2.93707 0.00012 0.00000 0.01755 0.01742 2.95449 D8 1.14688 0.00008 0.00000 0.01838 0.01843 1.16530 D9 -1.57033 -0.00004 0.00000 0.03170 0.03160 -1.53873 D10 0.03212 0.00003 0.00000 -0.02916 -0.02912 0.00299 D11 2.19509 -0.00020 0.00000 -0.03148 -0.03155 2.16354 D12 -2.05229 -0.00017 0.00000 -0.03337 -0.03342 -2.08571 D13 -2.11755 0.00012 0.00000 -0.03923 -0.03936 -2.15691 D14 0.04542 -0.00011 0.00000 -0.04156 -0.04178 0.00364 D15 2.08123 -0.00008 0.00000 -0.04344 -0.04365 2.03758 D16 2.12774 0.00013 0.00000 -0.03522 -0.03517 2.09257 D17 -1.99247 -0.00010 0.00000 -0.03755 -0.03760 -2.03007 D18 0.04333 -0.00007 0.00000 -0.03943 -0.03946 0.00387 D19 -1.80642 0.00040 0.00000 0.03047 0.03054 -1.77588 D20 0.37993 0.00026 0.00000 0.03556 0.03555 0.41548 D21 2.45586 0.00024 0.00000 0.03154 0.03134 2.48720 D22 -2.90076 -0.00009 0.00000 -0.00471 -0.00476 -2.90551 D23 1.13669 0.00001 0.00000 -0.00162 -0.00176 1.13493 D24 -0.89415 -0.00008 0.00000 -0.00540 -0.00541 -0.89956 D25 -0.86534 -0.00013 0.00000 -0.00361 -0.00364 -0.86899 D26 -3.11108 -0.00003 0.00000 -0.00053 -0.00065 -3.11173 D27 1.14126 -0.00012 0.00000 -0.00430 -0.00429 1.13696 D28 1.26026 -0.00002 0.00000 -0.00190 -0.00185 1.25841 D29 -0.98547 0.00008 0.00000 0.00119 0.00114 -0.98433 D30 -3.01632 -0.00001 0.00000 -0.00259 -0.00250 -3.01882 D31 -0.58396 -0.00005 0.00000 -0.01563 -0.01554 -0.59951 D32 2.79128 0.00002 0.00000 -0.00710 -0.00699 2.78429 D33 1.13018 0.00002 0.00000 0.00754 0.00748 1.13765 D34 -1.77777 0.00009 0.00000 0.01607 0.01603 -1.76173 D35 2.99607 -0.00011 0.00000 -0.00051 -0.00054 2.99553 D36 0.08813 -0.00004 0.00000 0.00802 0.00801 0.09614 D37 1.21746 -0.00028 0.00000 0.00396 0.00397 1.22143 D38 -0.96376 -0.00025 0.00000 0.00379 0.00419 -0.95957 D39 -2.96143 -0.00029 0.00000 0.00450 0.00457 -2.95686 D40 3.00141 0.00003 0.00000 0.00956 0.00942 3.01083 D41 0.82018 0.00006 0.00000 0.00939 0.00964 0.82983 D42 -1.17748 0.00002 0.00000 0.01010 0.01003 -1.16746 D43 -0.59484 0.00007 0.00000 0.02305 0.02296 -0.57188 D44 -2.77607 0.00010 0.00000 0.02287 0.02319 -2.75288 D45 1.50945 0.00006 0.00000 0.02359 0.02357 1.53302 D46 -1.13717 0.00032 0.00000 0.00647 0.00659 -1.13058 D47 2.90676 0.00014 0.00000 0.00298 0.00303 2.90979 D48 0.89967 0.00016 0.00000 0.00420 0.00411 0.90379 D49 3.11194 0.00014 0.00000 0.00386 0.00395 3.11590 D50 0.87268 -0.00004 0.00000 0.00037 0.00040 0.87308 D51 -1.13440 -0.00003 0.00000 0.00159 0.00148 -1.13292 D52 0.98272 0.00021 0.00000 0.00578 0.00575 0.98847 D53 -1.25654 0.00003 0.00000 0.00229 0.00220 -1.25434 D54 3.01956 0.00005 0.00000 0.00351 0.00328 3.02284 D55 -2.77721 0.00000 0.00000 -0.00559 -0.00565 -2.78286 D56 0.61282 -0.00012 0.00000 -0.01043 -0.01051 0.60230 D57 1.75329 -0.00005 0.00000 0.00520 0.00532 1.75862 D58 -1.13987 -0.00017 0.00000 0.00037 0.00046 -1.13941 D59 -0.10711 0.00006 0.00000 0.00861 0.00860 -0.09851 D60 -3.00028 -0.00006 0.00000 0.00377 0.00374 -2.99653 D61 -0.44300 -0.00003 0.00000 0.02079 0.02047 -0.42253 D62 1.74936 0.00001 0.00000 0.02063 0.02024 1.76959 D63 -2.51732 0.00010 0.00000 0.02332 0.02312 -2.49420 D64 -0.42633 -0.00024 0.00000 -0.02468 -0.02526 -0.45160 D65 1.27407 -0.00016 0.00000 -0.00091 -0.00006 1.27401 D66 0.45443 0.00008 0.00000 -0.00020 0.00043 0.45486 D67 -1.22008 0.00006 0.00000 -0.04446 -0.04515 -1.26523 D68 0.00367 -0.00020 0.00000 -0.00572 -0.00564 -0.00197 D69 1.77007 0.00028 0.00000 -0.00477 -0.00475 1.76531 D70 -2.00798 0.00022 0.00000 -0.00396 -0.00399 -2.01197 D71 -1.75185 -0.00027 0.00000 -0.01390 -0.01383 -1.76568 D72 0.01455 0.00021 0.00000 -0.01296 -0.01295 0.00160 D73 2.51969 0.00015 0.00000 -0.01215 -0.01218 2.50750 D74 2.00796 -0.00048 0.00000 0.00031 0.00042 2.00837 D75 -2.50883 0.00000 0.00000 0.00126 0.00130 -2.50753 D76 -0.00369 -0.00006 0.00000 0.00207 0.00207 -0.00163 D77 1.94275 -0.00002 0.00000 -0.03372 -0.03383 1.90892 D78 -2.67072 -0.00012 0.00000 -0.02732 -0.02732 -2.69803 D79 -0.05887 -0.00001 0.00000 -0.04081 -0.04083 -0.09970 D80 -1.94930 0.00020 0.00000 0.04193 0.04196 -1.90734 D81 0.06477 0.00010 0.00000 0.03751 0.03751 0.10228 D82 2.65749 0.00009 0.00000 0.04022 0.04018 2.69767 D83 -0.00857 0.00012 0.00000 0.00756 0.00763 -0.00094 D84 2.90032 0.00005 0.00000 -0.00067 -0.00062 2.89969 D85 -2.90313 0.00001 0.00000 0.00284 0.00288 -2.90025 D86 0.00575 -0.00006 0.00000 -0.00539 -0.00537 0.00038 D87 -0.10000 -0.00009 0.00000 -0.06209 -0.06215 -0.16215 D88 -2.18290 -0.00001 0.00000 -0.06162 -0.06141 -2.24431 D89 1.98534 0.00016 0.00000 -0.06131 -0.06101 1.92433 D90 0.09786 0.00005 0.00000 0.06331 0.06332 0.16119 D91 2.18131 0.00000 0.00000 0.06228 0.06202 2.24333 D92 -1.98701 -0.00015 0.00000 0.06197 0.06154 -1.92548 D93 -1.55437 0.00001 0.00000 -0.02357 -0.02450 -1.57887 D94 -0.50546 0.00006 0.00000 0.02102 0.02228 -0.48318 D95 0.50554 -0.00006 0.00000 -0.02413 -0.02533 0.48021 D96 1.55445 -0.00001 0.00000 0.02046 0.02145 1.57590 D97 2.61688 -0.00004 0.00000 -0.02359 -0.02469 2.59219 D98 -2.61740 0.00001 0.00000 0.02100 0.02208 -2.59532 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.140842 0.001800 NO RMS Displacement 0.018905 0.001200 NO Predicted change in Energy=-9.133406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780661 0.799906 1.404831 2 6 0 -1.198548 1.361948 0.061491 3 6 0 -1.182734 -1.366627 0.104089 4 6 0 -0.773950 -0.757627 1.429743 5 1 0 0.193915 1.212802 1.686729 6 1 0 -1.489415 1.171790 2.157800 7 1 0 0.203039 -1.152763 1.728114 8 1 0 -1.482531 -1.111203 2.191599 9 6 0 0.750945 0.682868 -0.993048 10 1 0 0.489023 1.320006 -1.821223 11 6 0 0.755389 -0.706004 -0.971924 12 1 0 0.498743 -1.368935 -1.781353 13 1 0 -1.072094 -2.447537 0.030160 14 1 0 -1.099311 2.440984 -0.047613 15 6 0 -2.109534 -0.724096 -0.702791 16 1 0 -2.652841 -1.279675 -1.464714 17 6 0 -2.117076 0.683626 -0.725014 18 1 0 -2.666494 1.208982 -1.503829 19 8 0 1.821831 -1.143833 -0.189863 20 8 0 1.812858 1.151480 -0.223311 21 6 0 2.408934 0.014870 0.394821 22 1 0 3.491289 0.016395 0.210352 23 1 0 2.211617 0.030021 1.475810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514954 0.000000 3 C 2.558800 2.728954 0.000000 4 C 1.557747 2.558319 1.515039 0.000000 5 H 1.095330 2.145367 3.324661 2.210294 0.000000 6 H 1.098905 2.124918 3.279533 2.182798 1.748482 7 H 2.210225 3.326538 2.145592 1.095293 2.365945 8 H 2.182650 3.276352 2.124340 1.098876 2.909702 9 C 2.847690 2.318130 3.023782 3.204723 2.787888 10 H 3.505713 2.528688 3.703997 4.059611 3.521975 11 C 3.205648 3.026919 2.313125 2.847727 3.326486 12 H 4.061097 3.706021 2.526314 3.507788 4.334268 13 H 3.538437 3.811712 1.089070 2.214388 4.212492 14 H 2.214558 1.089068 3.811544 3.538298 2.487731 15 C 2.920712 2.401167 1.386673 2.516468 3.842820 16 H 4.007992 3.379710 2.151724 3.490078 4.924231 17 C 2.517095 1.386508 2.400822 2.919619 3.381895 18 H 3.490560 2.151392 3.379453 4.006883 4.285045 19 O 3.618581 3.932532 3.027120 3.083886 3.424242 20 O 3.082335 3.032156 3.927037 3.615087 2.504594 21 C 3.436556 3.865185 3.859162 3.434904 2.830261 22 H 4.504467 4.881316 4.875503 4.503142 3.805752 23 H 3.090548 3.924736 3.918401 3.088061 2.348314 6 7 8 9 10 6 H 0.000000 7 H 2.907331 0.000000 8 H 2.283253 1.748626 0.000000 9 C 3.896935 3.327832 4.283584 0.000000 10 H 4.446212 4.335224 5.089258 1.077229 0.000000 11 C 4.284907 2.791934 3.896198 1.389039 2.212911 12 H 5.091657 3.528531 4.447046 2.212448 2.689254 13 H 4.219068 2.487058 2.574115 3.764288 4.478737 14 H 2.574273 4.214776 4.216510 2.721813 2.631556 15 C 3.487393 3.382463 2.986718 3.200959 3.490235 16 H 4.526129 4.285593 3.842738 3.957247 4.093501 17 C 2.990464 3.843579 3.482914 2.880519 2.898000 18 H 3.846351 4.925192 4.521196 3.495223 3.173381 19 O 4.673112 2.509821 4.073234 2.264672 3.241638 20 O 4.071254 3.421858 4.670237 1.392749 2.081889 21 C 4.432119 2.829665 4.431698 2.263035 3.209406 22 H 5.471279 3.805669 5.471353 3.066242 3.852311 23 H 3.932732 2.344572 3.932108 2.941944 3.937235 11 12 13 14 15 11 C 0.000000 12 H 1.077274 0.000000 13 H 2.716028 2.629161 0.000000 14 H 3.767996 4.480525 4.889215 0.000000 15 C 2.877594 2.895207 2.140969 3.386375 0.000000 16 H 3.491127 3.168707 2.469273 4.273749 1.088290 17 C 3.200483 3.488748 3.386216 2.140799 1.407918 18 H 3.957192 4.091625 4.273799 2.468694 2.165330 19 O 1.393059 2.081844 3.181643 4.626469 3.986842 20 O 2.264709 3.241432 4.619536 3.189736 4.374111 21 C 2.263153 3.209280 4.279483 4.288305 4.708224 22 H 3.066723 3.852449 5.189210 5.197959 5.722882 23 H 2.941724 3.937020 4.360156 4.369874 4.897688 16 17 18 19 20 16 H 0.000000 17 C 2.165352 0.000000 18 H 2.489002 1.088306 0.000000 19 O 4.654716 4.375040 5.235198 0.000000 20 O 5.233933 3.989357 4.659143 2.295574 0.000000 21 C 5.545744 4.710205 5.548940 1.424478 1.424527 22 H 6.498921 5.724846 6.502227 2.072050 2.072103 23 H 5.833090 4.899838 5.836451 2.074689 2.074534 21 22 23 21 C 0.000000 22 H 1.097963 0.000000 23 H 1.098955 1.799758 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 0.792262 -0.785868 1.412738 2 6 0 1.197556 -1.364445 0.072562 3 6 0 1.190420 1.364475 0.084222 4 6 0 0.790510 0.771861 1.419970 5 1 0 -0.181259 -1.192468 1.707154 6 1 0 1.505942 -1.151402 2.164161 7 1 0 -0.182824 1.173432 1.721680 8 1 0 1.506304 1.131837 2.172024 9 6 0 -0.758317 -0.691257 -0.973911 10 1 0 -0.505046 -1.338583 -1.796861 11 6 0 -0.758348 0.697772 -0.968565 12 1 0 -0.506231 1.350655 -1.787527 13 1 0 1.082488 2.444818 -0.001114 14 1 0 1.094145 -2.444332 -0.023448 15 6 0 2.108700 0.709907 -0.722726 16 1 0 2.647522 1.255084 -1.495273 17 6 0 2.111762 -0.697993 -0.728982 18 1 0 2.653258 -1.233887 -1.506163 19 8 0 -1.817090 1.147809 -0.182978 20 8 0 -1.815397 -1.147753 -0.190366 21 6 0 -2.402982 -0.002325 0.419565 22 1 0 -3.486793 -0.002541 0.243845 23 1 0 -2.196979 -0.005818 1.499034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9104267 1.0128394 0.9487697 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5685939787 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005845 -0.002134 0.001469 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.488667887 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137954 0.000106543 0.000042335 2 6 0.000025424 0.000024787 -0.000037466 3 6 -0.000064978 -0.000035128 -0.000066050 4 6 -0.000135718 -0.000100753 0.000079005 5 1 0.000105593 0.000094157 0.000023715 6 1 -0.000011719 0.000005979 -0.000005855 7 1 0.000114225 -0.000100721 0.000034983 8 1 0.000014274 -0.000023210 0.000020651 9 6 -0.000007119 0.000109317 -0.000059196 10 1 -0.000005566 0.000004569 -0.000002430 11 6 0.000052391 -0.000111306 -0.000012439 12 1 0.000010840 0.000001103 -0.000011790 13 1 -0.000017021 -0.000001956 -0.000000579 14 1 -0.000011784 -0.000000539 0.000008407 15 6 0.000061892 0.000075691 -0.000008448 16 1 -0.000000443 0.000003715 0.000000342 17 6 0.000020868 -0.000068853 0.000013842 18 1 0.000002115 -0.000006200 -0.000000368 19 8 0.000001705 0.000024407 0.000151417 20 8 0.000031929 0.000034280 0.000096705 21 6 0.000052183 -0.000035062 -0.000039706 22 1 -0.000010205 0.000000041 -0.000045053 23 1 -0.000090932 -0.000000861 -0.000182020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182020 RMS 0.000060988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142555 RMS 0.000029569 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03171 0.00068 0.00103 0.00167 0.00445 Eigenvalues --- 0.00526 0.01273 0.01371 0.01445 0.01592 Eigenvalues --- 0.01672 0.01905 0.02067 0.02140 0.02243 Eigenvalues --- 0.02586 0.02652 0.03129 0.03274 0.03682 Eigenvalues --- 0.03990 0.04168 0.04592 0.04694 0.04918 Eigenvalues --- 0.05184 0.05257 0.05746 0.05899 0.06423 Eigenvalues --- 0.06905 0.07187 0.08932 0.09322 0.11239 Eigenvalues --- 0.11863 0.12409 0.12641 0.15548 0.16397 Eigenvalues --- 0.18532 0.18809 0.23365 0.24226 0.26928 Eigenvalues --- 0.27697 0.29708 0.30227 0.30854 0.32073 Eigenvalues --- 0.32460 0.32894 0.34606 0.35266 0.35318 Eigenvalues --- 0.35475 0.35577 0.36560 0.38081 0.38397 Eigenvalues --- 0.41259 0.41703 0.43978 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56967 -0.55695 0.17209 -0.16828 -0.14878 D78 D69 D71 R17 D56 1 0.14407 0.12390 -0.11879 0.11449 0.11210 RFO step: Lambda0=3.935066818D-09 Lambda=-2.43408776D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211811 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86285 0.00002 0.00000 0.00033 0.00033 2.86318 R2 2.94371 0.00014 0.00000 0.00091 0.00091 2.94462 R3 2.06987 0.00010 0.00000 0.00045 0.00045 2.07033 R4 2.07663 0.00001 0.00000 -0.00004 -0.00004 2.07659 R5 4.38063 0.00001 0.00000 -0.00512 -0.00512 4.37551 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.62012 0.00000 0.00000 0.00016 0.00016 2.62028 R8 2.86301 0.00005 0.00000 0.00016 0.00016 2.86317 R9 4.37117 0.00003 0.00000 0.00462 0.00463 4.37580 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R11 2.62043 -0.00002 0.00000 -0.00014 -0.00014 2.62029 R12 2.06980 0.00011 0.00000 0.00055 0.00055 2.07035 R13 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R14 4.43767 0.00003 0.00000 0.00978 0.00978 4.44745 R15 4.43060 0.00003 0.00000 0.01541 0.01541 4.44601 R16 2.03567 0.00001 0.00000 0.00009 0.00009 2.03576 R17 2.62490 0.00010 0.00000 0.00030 0.00030 2.62521 R18 2.63191 0.00002 0.00000 0.00027 0.00027 2.63218 R19 2.03575 0.00001 0.00000 0.00000 0.00000 2.03575 R20 2.63250 0.00001 0.00000 -0.00032 -0.00032 2.63218 R21 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R22 2.66058 -0.00003 0.00000 -0.00033 -0.00033 2.66025 R23 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R24 2.69187 -0.00006 0.00000 -0.00010 -0.00010 2.69178 R25 2.69197 -0.00002 0.00000 -0.00019 -0.00019 2.69177 R26 2.07485 0.00000 0.00000 0.00015 0.00015 2.07500 R27 2.07672 -0.00008 0.00000 -0.00064 -0.00064 2.07609 A1 1.96743 0.00000 0.00000 0.00007 0.00007 1.96750 A2 1.91112 -0.00004 0.00000 -0.00009 -0.00009 1.91103 A3 1.87981 0.00002 0.00000 -0.00039 -0.00039 1.87942 A4 1.94869 0.00001 0.00000 0.00019 0.00019 1.94887 A5 1.90730 -0.00001 0.00000 0.00007 0.00007 1.90736 A6 1.84413 0.00002 0.00000 0.00014 0.00015 1.84428 A7 1.63356 0.00002 0.00000 0.00219 0.00219 1.63575 A8 2.01670 -0.00001 0.00000 -0.00027 -0.00027 2.01644 A9 2.09929 -0.00001 0.00000 -0.00051 -0.00052 2.09877 A10 1.73964 0.00000 0.00000 -0.00046 -0.00046 1.73918 A11 1.72719 -0.00002 0.00000 0.00026 0.00026 1.72746 A12 2.08089 0.00002 0.00000 -0.00009 -0.00009 2.08081 A13 1.63700 0.00001 0.00000 -0.00134 -0.00134 1.63566 A14 2.01634 -0.00001 0.00000 0.00010 0.00010 2.01643 A15 2.09812 0.00000 0.00000 0.00071 0.00071 2.09883 A16 1.73834 0.00000 0.00000 0.00091 0.00091 1.73925 A17 1.72844 -0.00002 0.00000 -0.00107 -0.00107 1.72737 A18 2.08093 0.00001 0.00000 -0.00012 -0.00012 2.08080 A19 1.96791 -0.00003 0.00000 -0.00043 -0.00043 1.96748 A20 1.94863 0.00002 0.00000 0.00025 0.00024 1.94887 A21 1.90713 0.00000 0.00000 0.00023 0.00023 1.90736 A22 1.91136 -0.00002 0.00000 -0.00040 -0.00040 1.91097 A23 1.87897 0.00003 0.00000 0.00052 0.00052 1.87949 A24 1.84443 0.00000 0.00000 -0.00014 -0.00014 1.84430 A25 2.15497 -0.00006 0.00000 0.00119 0.00118 2.15615 A26 2.15658 -0.00006 0.00000 0.00015 0.00015 2.15673 A27 1.54278 0.00000 0.00000 0.00149 0.00149 1.54427 A28 1.86364 -0.00001 0.00000 0.00069 0.00069 1.86434 A29 1.86631 0.00001 0.00000 -0.00111 -0.00111 1.86520 A30 2.21913 0.00000 0.00000 -0.00064 -0.00064 2.21849 A31 1.99465 0.00001 0.00000 -0.00005 -0.00005 1.99460 A32 1.90242 -0.00001 0.00000 -0.00009 -0.00009 1.90233 A33 1.86498 0.00000 0.00000 -0.00069 -0.00070 1.86428 A34 1.54495 -0.00001 0.00000 -0.00075 -0.00075 1.54420 A35 1.86557 0.00001 0.00000 -0.00045 -0.00045 1.86512 A36 2.21820 -0.00001 0.00000 0.00038 0.00038 2.21858 A37 1.90206 -0.00001 0.00000 0.00027 0.00027 1.90233 A38 1.99411 0.00001 0.00000 0.00053 0.00053 1.99465 A39 2.09960 -0.00001 0.00000 -0.00023 -0.00023 2.09937 A40 2.06697 0.00002 0.00000 0.00045 0.00045 2.06742 A41 2.09060 -0.00001 0.00000 -0.00007 -0.00007 2.09054 A42 2.06765 0.00003 0.00000 -0.00025 -0.00025 2.06739 A43 2.09927 -0.00001 0.00000 0.00012 0.00012 2.09939 A44 2.09054 -0.00002 0.00000 0.00000 0.00000 2.09054 A45 1.86533 -0.00002 0.00000 0.00027 0.00026 1.86559 A46 1.86544 -0.00004 0.00000 0.00016 0.00016 1.86559 A47 1.87387 0.00008 0.00000 0.00060 0.00060 1.87447 A48 1.91608 -0.00002 0.00000 0.00007 0.00007 1.91615 A49 1.91873 -0.00005 0.00000 -0.00095 -0.00095 1.91778 A50 1.91610 -0.00002 0.00000 0.00006 0.00006 1.91616 A51 1.91845 -0.00004 0.00000 -0.00064 -0.00064 1.91781 A52 1.92010 0.00004 0.00000 0.00084 0.00084 1.92094 A53 1.05681 0.00007 0.00000 -0.00276 -0.00276 1.05405 A54 1.82303 0.00005 0.00000 -0.00100 -0.00101 1.82202 A55 1.82628 0.00006 0.00000 -0.00423 -0.00422 1.82206 D1 -1.22331 0.00000 0.00000 0.00122 0.00122 -1.22209 D2 -3.01250 -0.00001 0.00000 0.00067 0.00068 -3.01182 D3 0.56666 -0.00001 0.00000 0.00276 0.00276 0.56942 D4 0.95723 -0.00002 0.00000 0.00145 0.00144 0.95868 D5 -0.83196 -0.00002 0.00000 0.00090 0.00090 -0.83105 D6 2.74720 -0.00003 0.00000 0.00299 0.00299 2.75019 D7 2.95449 0.00000 0.00000 0.00136 0.00136 2.95585 D8 1.16530 -0.00001 0.00000 0.00082 0.00082 1.16612 D9 -1.53873 -0.00001 0.00000 0.00291 0.00291 -1.53582 D10 0.00299 0.00000 0.00000 -0.00325 -0.00325 -0.00026 D11 2.16354 -0.00004 0.00000 -0.00391 -0.00391 2.15963 D12 -2.08571 -0.00002 0.00000 -0.00379 -0.00379 -2.08950 D13 -2.15691 0.00004 0.00000 -0.00333 -0.00333 -2.16024 D14 0.00364 0.00000 0.00000 -0.00399 -0.00399 -0.00035 D15 2.03758 0.00002 0.00000 -0.00387 -0.00387 2.03371 D16 2.09257 0.00001 0.00000 -0.00366 -0.00366 2.08891 D17 -2.03007 -0.00003 0.00000 -0.00432 -0.00432 -2.03439 D18 0.00387 -0.00001 0.00000 -0.00420 -0.00420 -0.00033 D19 -1.77588 0.00004 0.00000 0.00509 0.00510 -1.77078 D20 0.41548 0.00001 0.00000 0.00525 0.00526 0.42073 D21 2.48720 0.00002 0.00000 0.00552 0.00552 2.49273 D22 -2.90551 0.00000 0.00000 -0.00202 -0.00202 -2.90753 D23 1.13493 0.00000 0.00000 -0.00202 -0.00202 1.13291 D24 -0.89956 0.00001 0.00000 -0.00171 -0.00171 -0.90127 D25 -0.86899 0.00000 0.00000 -0.00188 -0.00188 -0.87087 D26 -3.11173 0.00000 0.00000 -0.00188 -0.00188 -3.11361 D27 1.13696 0.00001 0.00000 -0.00157 -0.00157 1.13539 D28 1.25841 0.00001 0.00000 -0.00203 -0.00203 1.25638 D29 -0.98433 0.00001 0.00000 -0.00203 -0.00203 -0.98636 D30 -3.01882 0.00002 0.00000 -0.00172 -0.00172 -3.02054 D31 -0.59951 0.00000 0.00000 -0.00146 -0.00146 -0.60097 D32 2.78429 0.00000 0.00000 -0.00085 -0.00085 2.78344 D33 1.13765 0.00001 0.00000 0.00117 0.00116 1.13882 D34 -1.76173 0.00001 0.00000 0.00178 0.00178 -1.75995 D35 2.99553 0.00000 0.00000 0.00075 0.00075 2.99628 D36 0.09614 0.00000 0.00000 0.00137 0.00137 0.09751 D37 1.22143 0.00000 0.00000 0.00091 0.00091 1.22234 D38 -0.95957 0.00001 0.00000 0.00120 0.00120 -0.95837 D39 -2.95686 0.00000 0.00000 0.00128 0.00128 -2.95557 D40 3.01083 0.00000 0.00000 0.00127 0.00127 3.01210 D41 0.82983 0.00002 0.00000 0.00156 0.00156 0.83139 D42 -1.16746 0.00001 0.00000 0.00164 0.00164 -1.16582 D43 -0.57188 0.00002 0.00000 0.00284 0.00284 -0.56903 D44 -2.75288 0.00003 0.00000 0.00314 0.00314 -2.74974 D45 1.53302 0.00002 0.00000 0.00322 0.00322 1.53624 D46 -1.13058 -0.00002 0.00000 -0.00210 -0.00210 -1.13269 D47 2.90979 -0.00001 0.00000 -0.00209 -0.00209 2.90770 D48 0.90379 -0.00003 0.00000 -0.00235 -0.00236 0.90143 D49 3.11590 -0.00001 0.00000 -0.00205 -0.00205 3.11384 D50 0.87308 0.00000 0.00000 -0.00204 -0.00204 0.87105 D51 -1.13292 -0.00002 0.00000 -0.00230 -0.00230 -1.13522 D52 0.98847 -0.00002 0.00000 -0.00187 -0.00187 0.98660 D53 -1.25434 -0.00001 0.00000 -0.00185 -0.00185 -1.25620 D54 3.02284 -0.00003 0.00000 -0.00212 -0.00212 3.02072 D55 -2.78286 0.00000 0.00000 -0.00065 -0.00065 -2.78351 D56 0.60230 -0.00001 0.00000 -0.00137 -0.00137 0.60093 D57 1.75862 0.00000 0.00000 0.00142 0.00142 1.76003 D58 -1.13941 -0.00001 0.00000 0.00070 0.00070 -1.13871 D59 -0.09851 0.00001 0.00000 0.00105 0.00105 -0.09746 D60 -2.99653 0.00000 0.00000 0.00033 0.00033 -2.99620 D61 -0.42253 -0.00001 0.00000 0.00205 0.00205 -0.42048 D62 1.76959 -0.00005 0.00000 0.00138 0.00137 1.77097 D63 -2.49420 -0.00002 0.00000 0.00172 0.00172 -2.49248 D64 -0.45160 -0.00002 0.00000 -0.00299 -0.00299 -0.45459 D65 1.27401 0.00003 0.00000 -0.00784 -0.00784 1.26616 D66 0.45486 0.00002 0.00000 -0.00035 -0.00035 0.45451 D67 -1.26523 -0.00002 0.00000 -0.00094 -0.00095 -1.26617 D68 -0.00197 0.00001 0.00000 0.00182 0.00182 -0.00015 D69 1.76531 0.00000 0.00000 0.00041 0.00041 1.76573 D70 -2.01197 0.00000 0.00000 0.00257 0.00258 -2.00940 D71 -1.76568 0.00002 0.00000 -0.00045 -0.00045 -1.76613 D72 0.00160 0.00000 0.00000 -0.00186 -0.00186 -0.00026 D73 2.50750 0.00001 0.00000 0.00030 0.00030 2.50781 D74 2.00837 0.00002 0.00000 0.00084 0.00085 2.00922 D75 -2.50753 0.00000 0.00000 -0.00056 -0.00056 -2.50809 D76 -0.00163 0.00001 0.00000 0.00160 0.00160 -0.00003 D77 1.90892 0.00001 0.00000 0.00283 0.00283 1.91175 D78 -2.69803 0.00002 0.00000 0.00399 0.00399 -2.69404 D79 -0.09970 0.00002 0.00000 0.00264 0.00264 -0.09706 D80 -1.90734 -0.00003 0.00000 -0.00426 -0.00426 -1.91160 D81 0.10228 -0.00003 0.00000 -0.00518 -0.00518 0.09710 D82 2.69767 -0.00003 0.00000 -0.00337 -0.00337 2.69431 D83 -0.00094 0.00001 0.00000 0.00087 0.00087 -0.00006 D84 2.89969 0.00001 0.00000 0.00028 0.00028 2.89997 D85 -2.90025 0.00000 0.00000 0.00018 0.00018 -2.90007 D86 0.00038 0.00000 0.00000 -0.00041 -0.00041 -0.00003 D87 -0.16215 0.00003 0.00000 0.00671 0.00671 -0.15544 D88 -2.24431 0.00002 0.00000 0.00624 0.00624 -2.23807 D89 1.92433 0.00001 0.00000 0.00575 0.00575 1.93009 D90 0.16119 -0.00003 0.00000 -0.00576 -0.00576 0.15543 D91 2.24333 -0.00001 0.00000 -0.00528 -0.00529 2.23805 D92 -1.92548 0.00000 0.00000 -0.00461 -0.00461 -1.93009 D93 -1.57887 -0.00006 0.00000 0.00333 0.00333 -1.57554 D94 -0.48318 0.00003 0.00000 -0.00038 -0.00037 -0.48356 D95 0.48021 -0.00001 0.00000 0.00310 0.00310 0.48331 D96 1.57590 0.00007 0.00000 -0.00060 -0.00060 1.57530 D97 2.59219 -0.00004 0.00000 0.00331 0.00331 2.59549 D98 -2.59532 0.00005 0.00000 -0.00040 -0.00039 -2.59571 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011925 0.001800 NO RMS Displacement 0.002118 0.001200 NO Predicted change in Energy=-1.215175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781910 0.798985 1.405574 2 6 0 -1.196633 1.361332 0.061183 3 6 0 -1.185270 -1.367323 0.104648 4 6 0 -0.775227 -0.759031 1.430334 5 1 0 0.192098 1.212150 1.689962 6 1 0 -1.492750 1.170825 2.156568 7 1 0 0.202363 -1.154592 1.727235 8 1 0 -1.482701 -1.112894 2.193098 9 6 0 0.750225 0.682759 -0.992602 10 1 0 0.488941 1.318630 -1.822012 11 6 0 0.756010 -0.706256 -0.970667 12 1 0 0.499947 -1.370226 -1.779425 13 1 0 -1.076063 -2.448358 0.030397 14 1 0 -1.096415 2.440329 -0.047445 15 6 0 -2.110015 -0.723303 -0.703277 16 1 0 -2.653578 -1.278299 -1.465455 17 6 0 -2.115855 0.684251 -0.725732 18 1 0 -2.663875 1.210133 -1.505165 19 8 0 1.821095 -1.142873 -0.186385 20 8 0 1.811515 1.152776 -0.222606 21 6 0 2.410678 0.016869 0.393597 22 1 0 3.492237 0.018388 0.204042 23 1 0 2.217574 0.033107 1.474989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515129 0.000000 3 C 2.558906 2.729025 0.000000 4 C 1.558227 2.558925 1.515123 0.000000 5 H 1.095570 2.145635 3.326266 2.211036 0.000000 6 H 1.098886 2.124763 3.278280 2.183255 1.748754 7 H 2.211045 3.326077 2.145593 1.095582 2.367057 8 H 2.183250 3.278520 2.124811 1.098885 2.909283 9 C 2.848192 2.315422 3.025381 3.205680 2.790683 10 H 3.507479 2.527728 3.705313 4.061103 3.526106 11 C 3.205849 3.025301 2.315573 2.848206 3.328247 12 H 4.061140 3.705082 2.527785 3.507447 4.335907 13 H 3.538768 3.811722 1.089072 2.214532 4.214464 14 H 2.214540 1.089071 3.811723 3.538770 2.487423 15 C 2.920356 2.400911 1.386600 2.516989 3.843605 16 H 4.007625 3.379492 2.151529 3.490478 4.925126 17 C 2.516950 1.386594 2.400932 2.920440 3.382440 18 H 3.490450 2.151536 3.379504 4.007712 4.285490 19 O 3.616736 3.929251 3.028747 3.082531 3.423513 20 O 3.082531 3.028694 3.929213 3.616414 2.506782 21 C 3.439248 3.864036 3.863977 3.439016 2.833965 22 H 4.507920 4.879488 4.879461 4.507706 3.811029 23 H 3.096497 3.926811 3.926625 3.096181 2.353489 6 7 8 9 10 6 H 0.000000 7 H 2.909519 0.000000 8 H 2.284034 1.748774 0.000000 9 C 3.896976 3.327691 4.284742 0.000000 10 H 4.447252 4.335448 5.091247 1.077275 0.000000 11 C 4.284852 2.790377 3.896997 1.389200 2.212754 12 H 5.091152 3.525865 4.447253 2.212799 2.689217 13 H 4.218142 2.487461 2.574120 3.766397 4.480052 14 H 2.574178 4.214233 4.218369 2.718906 2.630713 15 C 3.485320 3.382380 2.989028 3.200265 3.489361 16 H 4.523802 4.285437 3.844908 3.956667 4.092261 17 C 2.988757 3.843504 3.485711 2.878478 2.896417 18 H 3.844655 4.925003 4.524243 3.492410 3.170555 19 O 4.671638 2.506466 4.071597 2.264880 3.241745 20 O 4.071728 3.422747 4.671269 1.392892 2.082020 21 C 4.435813 2.833296 4.435422 2.263198 3.208828 22 H 5.476364 3.810416 5.475961 3.064633 3.849066 23 H 3.940236 2.352729 3.939675 2.943497 3.938396 11 12 13 14 15 11 C 0.000000 12 H 1.077272 0.000000 13 H 2.719106 2.630900 0.000000 14 H 3.766273 4.479783 4.889349 0.000000 15 C 2.878522 2.896293 2.140830 3.386158 0.000000 16 H 3.492468 3.170449 2.468839 4.273605 1.088299 17 C 3.200174 3.489064 3.386169 2.140827 1.407745 18 H 3.956495 4.091851 4.273600 2.468859 2.165170 19 O 1.392889 2.082042 3.185092 4.622824 3.987085 20 O 2.264881 3.241826 4.622801 3.185048 4.373685 21 C 2.263196 3.208887 4.285630 4.285717 4.710378 22 H 3.064635 3.849180 5.194646 5.194686 5.723510 23 H 2.943478 3.938376 4.369504 4.369788 4.903574 16 17 18 19 20 16 H 0.000000 17 C 2.165165 0.000000 18 H 2.488770 1.088299 0.000000 19 O 4.655863 4.373655 5.233620 0.000000 20 O 5.233723 3.987090 4.655896 2.295955 0.000000 21 C 5.547993 4.710393 5.547997 1.424426 1.424425 22 H 6.499204 5.723508 6.499182 2.072119 2.072122 23 H 5.839017 4.903649 5.839115 2.073714 2.073734 21 22 23 21 C 0.000000 22 H 1.098045 0.000000 23 H 1.098618 1.800080 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 0.792375 -0.779241 1.416632 2 6 0 1.194091 -1.364489 0.078079 3 6 0 1.194040 1.364536 0.078394 4 6 0 0.792150 0.778986 1.416756 5 1 0 -0.180985 -1.183818 1.715233 6 1 0 1.507685 -1.142104 2.167773 7 1 0 -0.181442 1.183239 1.715082 8 1 0 1.507106 1.141930 2.168192 9 6 0 -0.758372 -0.694600 -0.970880 10 1 0 -0.506274 -1.344584 -1.792154 11 6 0 -0.758400 0.694600 -0.970910 12 1 0 -0.506135 1.344633 -1.792089 13 1 0 1.088589 2.444705 -0.012109 14 1 0 1.088674 -2.444644 -0.012643 15 6 0 2.109713 0.703995 -0.726521 16 1 0 2.649401 1.244613 -1.501676 17 6 0 2.109717 -0.703750 -0.726717 18 1 0 2.649381 -1.244157 -1.502035 19 8 0 -1.815429 1.147974 -0.185237 20 8 0 -1.815364 -1.147981 -0.185156 21 6 0 -2.405020 0.000000 0.417696 22 1 0 -3.488054 -0.000034 0.236757 23 1 0 -2.203359 0.000063 1.497648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102254 1.0127574 0.9486429 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5359500650 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002193 -0.000057 0.000439 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668925 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009763 -0.000011790 0.000001100 2 6 0.000017987 0.000005448 0.000011440 3 6 0.000006666 -0.000000279 0.000008490 4 6 0.000020573 0.000013619 -0.000002166 5 1 -0.000008643 -0.000007582 -0.000009458 6 1 -0.000000122 -0.000007038 0.000002724 7 1 -0.000018534 0.000007442 -0.000005559 8 1 0.000000111 0.000004679 0.000001082 9 6 -0.000012337 0.000006054 -0.000004863 10 1 -0.000002053 0.000001054 -0.000000433 11 6 -0.000005876 -0.000007518 0.000008065 12 1 0.000002560 0.000001428 -0.000002649 13 1 -0.000001902 -0.000000862 0.000001639 14 1 -0.000002817 0.000000915 0.000002450 15 6 -0.000005991 0.000003586 -0.000005059 16 1 -0.000000232 -0.000000152 -0.000000380 17 6 -0.000011914 -0.000007999 -0.000005557 18 1 -0.000000612 -0.000000230 0.000000418 19 8 0.000002389 -0.000007245 -0.000022856 20 8 0.000006849 0.000003125 -0.000019857 21 6 0.000002952 0.000000104 0.000014729 22 1 0.000001378 0.000000069 0.000007146 23 1 -0.000000196 0.000003171 0.000019556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022856 RMS 0.000008171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017335 RMS 0.000003820 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03172 0.00092 0.00105 0.00157 0.00445 Eigenvalues --- 0.00525 0.01273 0.01371 0.01445 0.01593 Eigenvalues --- 0.01674 0.01905 0.02067 0.02140 0.02243 Eigenvalues --- 0.02585 0.02652 0.03129 0.03275 0.03682 Eigenvalues --- 0.03990 0.04168 0.04592 0.04695 0.04923 Eigenvalues --- 0.05184 0.05257 0.05746 0.05902 0.06423 Eigenvalues --- 0.06906 0.07186 0.08932 0.09322 0.11239 Eigenvalues --- 0.11863 0.12409 0.12641 0.15548 0.16398 Eigenvalues --- 0.18553 0.18812 0.23366 0.24226 0.26929 Eigenvalues --- 0.27698 0.29714 0.30228 0.30857 0.32074 Eigenvalues --- 0.32460 0.32894 0.34610 0.35267 0.35318 Eigenvalues --- 0.35475 0.35577 0.36560 0.38081 0.38397 Eigenvalues --- 0.41259 0.41704 0.43979 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56917 -0.55745 0.17208 -0.16826 -0.14899 D78 D69 D71 R17 D56 1 0.14443 0.12400 -0.11870 0.11448 0.11200 RFO step: Lambda0=3.349511953D-10 Lambda=-1.46253667D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061871 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86318 0.00000 0.00000 -0.00002 -0.00002 2.86316 R2 2.94462 -0.00002 0.00000 -0.00010 -0.00011 2.94452 R3 2.07033 -0.00001 0.00000 -0.00006 -0.00006 2.07027 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37551 0.00000 0.00000 0.00021 0.00021 4.37573 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62028 0.00001 0.00000 0.00001 0.00001 2.62030 R8 2.86317 0.00000 0.00000 -0.00002 -0.00002 2.86315 R9 4.37580 0.00000 0.00000 0.00020 0.00020 4.37600 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62029 0.00001 0.00000 0.00000 0.00000 2.62029 R12 2.07035 -0.00002 0.00000 -0.00007 -0.00007 2.07028 R13 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R14 4.44745 0.00000 0.00000 -0.00581 -0.00581 4.44164 R15 4.44601 0.00000 0.00000 -0.00423 -0.00423 4.44179 R16 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03575 R17 2.62521 0.00001 0.00000 0.00003 0.00003 2.62524 R18 2.63218 0.00000 0.00000 0.00003 0.00003 2.63221 R19 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R20 2.63218 0.00000 0.00000 0.00002 0.00002 2.63220 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66025 -0.00001 0.00000 0.00003 0.00003 2.66028 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69178 0.00001 0.00000 0.00002 0.00002 2.69180 R25 2.69177 0.00001 0.00000 0.00003 0.00003 2.69180 R26 2.07500 0.00000 0.00000 -0.00008 -0.00008 2.07492 R27 2.07609 0.00001 0.00000 0.00010 0.00010 2.07619 A1 1.96750 0.00000 0.00000 0.00003 0.00003 1.96753 A2 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A3 1.87942 0.00000 0.00000 0.00004 0.00004 1.87946 A4 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A5 1.90736 0.00000 0.00000 -0.00008 -0.00008 1.90728 A6 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A7 1.63575 0.00000 0.00000 0.00005 0.00005 1.63579 A8 2.01644 0.00000 0.00000 0.00000 0.00000 2.01643 A9 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09876 A10 1.73918 0.00000 0.00000 0.00004 0.00004 1.73922 A11 1.72746 0.00000 0.00000 -0.00007 -0.00007 1.72738 A12 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A13 1.63566 0.00000 0.00000 0.00005 0.00005 1.63571 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01645 A15 2.09883 0.00000 0.00000 -0.00004 -0.00004 2.09879 A16 1.73925 0.00000 0.00000 0.00001 0.00001 1.73925 A17 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A18 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 A19 1.96748 0.00000 0.00000 0.00003 0.00003 1.96751 A20 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A21 1.90736 0.00000 0.00000 -0.00007 -0.00007 1.90728 A22 1.91097 0.00000 0.00000 0.00002 0.00002 1.91099 A23 1.87949 0.00000 0.00000 -0.00001 -0.00001 1.87949 A24 1.84430 0.00000 0.00000 -0.00002 -0.00001 1.84428 A25 2.15615 0.00000 0.00000 -0.00033 -0.00033 2.15582 A26 2.15673 0.00000 0.00000 -0.00094 -0.00094 2.15578 A27 1.54427 0.00000 0.00000 -0.00009 -0.00009 1.54419 A28 1.86434 0.00000 0.00000 -0.00002 -0.00002 1.86432 A29 1.86520 0.00000 0.00000 0.00032 0.00032 1.86552 A30 2.21849 0.00000 0.00000 0.00002 0.00002 2.21851 A31 1.99460 0.00000 0.00000 -0.00008 -0.00008 1.99452 A32 1.90233 0.00000 0.00000 -0.00005 -0.00005 1.90228 A33 1.86428 0.00000 0.00000 -0.00001 -0.00001 1.86428 A34 1.54420 0.00000 0.00000 -0.00009 -0.00009 1.54411 A35 1.86512 0.00000 0.00000 0.00043 0.00043 1.86555 A36 2.21858 0.00000 0.00000 -0.00002 -0.00002 2.21855 A37 1.90233 0.00000 0.00000 -0.00004 -0.00004 1.90229 A38 1.99465 0.00000 0.00000 -0.00011 -0.00011 1.99453 A39 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A40 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A41 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A42 2.06739 0.00000 0.00000 0.00000 0.00000 2.06740 A43 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A44 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A45 1.86559 0.00000 0.00000 -0.00012 -0.00013 1.86547 A46 1.86559 0.00000 0.00000 -0.00013 -0.00013 1.86546 A47 1.87447 -0.00001 0.00000 -0.00015 -0.00015 1.87432 A48 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A49 1.91778 0.00000 0.00000 0.00011 0.00011 1.91790 A50 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A51 1.91781 0.00000 0.00000 0.00009 0.00009 1.91791 A52 1.92094 0.00000 0.00000 -0.00005 -0.00005 1.92089 A53 1.05405 -0.00001 0.00000 0.00131 0.00131 1.05536 A54 1.82202 0.00000 0.00000 0.00173 0.00173 1.82375 A55 1.82206 0.00000 0.00000 0.00162 0.00162 1.82368 D1 -1.22209 0.00000 0.00000 -0.00009 -0.00009 -1.22218 D2 -3.01182 0.00000 0.00000 -0.00015 -0.00015 -3.01198 D3 0.56942 0.00000 0.00000 -0.00015 -0.00015 0.56927 D4 0.95868 0.00000 0.00000 -0.00004 -0.00004 0.95864 D5 -0.83105 0.00000 0.00000 -0.00010 -0.00010 -0.83116 D6 2.75019 0.00000 0.00000 -0.00010 -0.00010 2.75009 D7 2.95585 0.00000 0.00000 -0.00003 -0.00003 2.95582 D8 1.16612 0.00000 0.00000 -0.00010 -0.00010 1.16602 D9 -1.53582 0.00000 0.00000 -0.00009 -0.00009 -1.53592 D10 -0.00026 0.00000 0.00000 0.00018 0.00018 -0.00008 D11 2.15963 0.00000 0.00000 0.00026 0.00026 2.15989 D12 -2.08950 0.00000 0.00000 0.00022 0.00022 -2.08928 D13 -2.16024 0.00000 0.00000 0.00017 0.00017 -2.16007 D14 -0.00035 0.00000 0.00000 0.00025 0.00025 -0.00010 D15 2.03371 0.00000 0.00000 0.00021 0.00021 2.03391 D16 2.08891 0.00000 0.00000 0.00019 0.00019 2.08910 D17 -2.03439 0.00000 0.00000 0.00027 0.00027 -2.03412 D18 -0.00033 0.00000 0.00000 0.00023 0.00023 -0.00010 D19 -1.77078 -0.00001 0.00000 -0.00040 -0.00040 -1.77119 D20 0.42073 0.00000 0.00000 -0.00036 -0.00036 0.42038 D21 2.49273 -0.00001 0.00000 -0.00043 -0.00043 2.49230 D22 -2.90753 0.00000 0.00000 -0.00022 -0.00022 -2.90775 D23 1.13291 0.00000 0.00000 -0.00021 -0.00021 1.13270 D24 -0.90127 0.00000 0.00000 -0.00030 -0.00030 -0.90157 D25 -0.87087 0.00000 0.00000 -0.00021 -0.00021 -0.87107 D26 -3.11361 0.00000 0.00000 -0.00019 -0.00019 -3.11381 D27 1.13539 0.00000 0.00000 -0.00029 -0.00029 1.13511 D28 1.25638 0.00000 0.00000 -0.00021 -0.00021 1.25618 D29 -0.98636 0.00000 0.00000 -0.00020 -0.00020 -0.98656 D30 -3.02054 0.00000 0.00000 -0.00029 -0.00029 -3.02083 D31 -0.60097 0.00000 0.00000 0.00002 0.00002 -0.60095 D32 2.78344 0.00000 0.00000 0.00004 0.00004 2.78349 D33 1.13882 0.00000 0.00000 0.00002 0.00002 1.13884 D34 -1.75995 0.00000 0.00000 0.00005 0.00005 -1.75991 D35 2.99628 0.00000 0.00000 0.00002 0.00002 2.99631 D36 0.09751 0.00000 0.00000 0.00005 0.00005 0.09756 D37 1.22234 0.00000 0.00000 -0.00012 -0.00012 1.22222 D38 -0.95837 0.00000 0.00000 -0.00021 -0.00021 -0.95858 D39 -2.95557 0.00000 0.00000 -0.00020 -0.00020 -2.95577 D40 3.01210 0.00000 0.00000 -0.00008 -0.00008 3.01202 D41 0.83139 0.00000 0.00000 -0.00017 -0.00017 0.83122 D42 -1.16582 0.00000 0.00000 -0.00016 -0.00016 -1.16597 D43 -0.56903 0.00000 0.00000 -0.00011 -0.00011 -0.56914 D44 -2.74974 0.00000 0.00000 -0.00019 -0.00019 -2.74994 D45 1.53624 0.00000 0.00000 -0.00018 -0.00018 1.53606 D46 -1.13269 0.00000 0.00000 -0.00011 -0.00011 -1.13280 D47 2.90770 0.00000 0.00000 -0.00006 -0.00006 2.90764 D48 0.90143 0.00000 0.00000 0.00004 0.00004 0.90147 D49 3.11384 0.00000 0.00000 -0.00014 -0.00014 3.11370 D50 0.87105 0.00000 0.00000 -0.00008 -0.00008 0.87096 D51 -1.13522 0.00000 0.00000 0.00001 0.00001 -1.13521 D52 0.98660 0.00000 0.00000 -0.00014 -0.00014 0.98646 D53 -1.25620 0.00000 0.00000 -0.00009 -0.00009 -1.25628 D54 3.02072 0.00000 0.00000 0.00001 0.00001 3.02073 D55 -2.78351 0.00000 0.00000 -0.00001 -0.00001 -2.78352 D56 0.60093 0.00000 0.00000 -0.00005 -0.00005 0.60089 D57 1.76003 0.00000 0.00000 -0.00004 -0.00004 1.75999 D58 -1.13871 0.00000 0.00000 -0.00008 -0.00008 -1.13879 D59 -0.09746 0.00000 0.00000 -0.00004 -0.00004 -0.09750 D60 -2.99620 0.00000 0.00000 -0.00007 -0.00007 -2.99627 D61 -0.42048 0.00000 0.00000 0.00030 0.00030 -0.42019 D62 1.77097 0.00000 0.00000 0.00038 0.00038 1.77134 D63 -2.49248 0.00000 0.00000 0.00037 0.00037 -2.49211 D64 -0.45459 0.00000 0.00000 0.00017 0.00017 -0.45441 D65 1.26616 0.00000 0.00000 0.00136 0.00136 1.26753 D66 0.45451 0.00000 0.00000 -0.00018 -0.00018 0.45433 D67 -1.26617 0.00000 0.00000 -0.00156 -0.00156 -1.26773 D68 -0.00015 0.00000 0.00000 0.00019 0.00019 0.00004 D69 1.76573 0.00000 0.00000 0.00006 0.00006 1.76578 D70 -2.00940 0.00000 0.00000 -0.00028 -0.00028 -2.00968 D71 -1.76613 0.00000 0.00000 0.00031 0.00031 -1.76582 D72 -0.00026 0.00000 0.00000 0.00018 0.00018 -0.00008 D73 2.50781 0.00000 0.00000 -0.00016 -0.00016 2.50765 D74 2.00922 0.00000 0.00000 0.00054 0.00054 2.00976 D75 -2.50809 0.00000 0.00000 0.00040 0.00040 -2.50769 D76 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D77 1.91175 -0.00001 0.00000 -0.00159 -0.00159 1.91016 D78 -2.69404 -0.00001 0.00000 -0.00156 -0.00156 -2.69560 D79 -0.09706 -0.00001 0.00000 -0.00171 -0.00171 -0.09877 D80 -1.91160 0.00001 0.00000 0.00142 0.00142 -1.91019 D81 0.09710 0.00000 0.00000 0.00161 0.00161 0.09871 D82 2.69431 0.00000 0.00000 0.00135 0.00135 2.69566 D83 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D84 2.89997 0.00000 0.00000 0.00006 0.00006 2.90003 D85 -2.90007 0.00000 0.00000 0.00005 0.00005 -2.90002 D86 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D87 -0.15544 -0.00001 0.00000 -0.00264 -0.00264 -0.15808 D88 -2.23807 -0.00001 0.00000 -0.00254 -0.00254 -2.24061 D89 1.93009 -0.00001 0.00000 -0.00255 -0.00255 1.92754 D90 0.15543 0.00001 0.00000 0.00268 0.00268 0.15810 D91 2.23805 0.00001 0.00000 0.00258 0.00258 2.24063 D92 -1.93009 0.00000 0.00000 0.00257 0.00257 -1.92751 D93 -1.57554 0.00001 0.00000 -0.00077 -0.00077 -1.57631 D94 -0.48356 0.00000 0.00000 0.00113 0.00113 -0.48243 D95 0.48331 0.00000 0.00000 -0.00082 -0.00083 0.48249 D96 1.57530 -0.00001 0.00000 0.00107 0.00107 1.57637 D97 2.59549 0.00000 0.00000 -0.00080 -0.00081 2.59469 D98 -2.59571 0.00000 0.00000 0.00109 0.00109 -2.59462 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005147 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-7.296851D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781439 0.798885 1.405552 2 6 0 -1.196418 1.361327 0.061292 3 6 0 -1.185145 -1.367354 0.104670 4 6 0 -0.774945 -0.759076 1.430305 5 1 0 0.192644 1.211955 1.689695 6 1 0 -1.492056 1.170731 2.156756 7 1 0 0.202546 -1.154783 1.727202 8 1 0 -1.482461 -1.112779 2.193109 9 6 0 0.750233 0.682708 -0.993094 10 1 0 0.488572 1.318498 -1.822441 11 6 0 0.756069 -0.706319 -0.971009 12 1 0 0.499815 -1.370365 -1.779642 13 1 0 -1.075998 -2.448392 0.030399 14 1 0 -1.096221 2.440330 -0.047273 15 6 0 -2.109971 -0.723277 -0.703118 16 1 0 -2.653648 -1.278222 -1.465251 17 6 0 -2.115800 0.684292 -0.725490 18 1 0 -2.663944 1.210219 -1.504807 19 8 0 1.821658 -1.142766 -0.187300 20 8 0 1.812050 1.152776 -0.223828 21 6 0 2.410056 0.017023 0.393820 22 1 0 3.491945 0.018566 0.206418 23 1 0 2.214851 0.033402 1.474889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515118 0.000000 3 C 2.558879 2.729049 0.000000 4 C 1.558171 2.558896 1.515115 0.000000 5 H 1.095537 2.145577 3.326175 2.210990 0.000000 6 H 1.098887 2.124782 3.278280 2.183148 1.748730 7 H 2.210996 3.326133 2.145572 1.095545 2.367055 8 H 2.183148 3.278363 2.124801 1.098888 2.909259 9 C 2.848336 2.315534 3.025480 3.205896 2.790764 10 H 3.507544 2.527741 3.705252 4.061176 3.526192 11 C 3.205872 3.025394 2.315678 2.848350 3.328149 12 H 4.061122 3.705183 2.527792 3.507484 4.335785 13 H 3.538731 3.811747 1.089070 2.214533 4.214363 14 H 2.214527 1.089070 3.811752 3.538737 2.487396 15 C 2.920353 2.400932 1.386600 2.516956 3.843528 16 H 4.007624 3.379507 2.151534 3.490456 4.925042 17 C 2.516940 1.386602 2.400945 2.920387 3.382375 18 H 3.490445 2.151541 3.379518 4.007658 4.285433 19 O 3.617085 3.929511 3.029282 3.083214 3.423669 20 O 3.083230 3.029136 3.929649 3.617164 2.507499 21 C 3.438103 3.863208 3.863364 3.438148 2.832679 22 H 4.506510 4.879017 4.879170 4.506548 3.809157 23 H 3.093303 3.924079 3.924231 3.093362 2.350415 6 7 8 9 10 6 H 0.000000 7 H 2.909330 0.000000 8 H 2.283819 1.748737 0.000000 9 C 3.897124 3.328114 4.284925 0.000000 10 H 4.447329 4.335769 5.091240 1.077271 0.000000 11 C 4.284892 2.790672 3.897162 1.389215 2.212776 12 H 5.091163 3.526017 4.447304 2.212798 2.689227 13 H 4.218121 2.487416 2.574177 3.766490 4.479996 14 H 2.574162 4.214308 4.218184 2.719045 2.630837 15 C 3.485392 3.382364 2.988915 3.200257 3.489149 16 H 4.523892 4.285421 3.844821 3.956587 4.091954 17 C 2.988816 3.843517 3.485513 2.878499 2.896252 18 H 3.844726 4.925025 4.524025 3.492380 3.170327 19 O 4.671998 2.507387 4.072401 2.264864 3.241701 20 O 4.072422 3.423718 4.672058 1.392907 2.081976 21 C 4.434575 2.832691 4.434589 2.263113 3.209011 22 H 5.474629 3.809156 5.474631 3.065436 3.850499 23 H 3.936955 2.350493 3.936964 2.942387 3.937499 11 12 13 14 15 11 C 0.000000 12 H 1.077269 0.000000 13 H 2.719211 2.630889 0.000000 14 H 3.766387 4.479937 4.889382 0.000000 15 C 2.878583 2.896310 2.140834 3.386183 0.000000 16 H 3.492494 3.170435 2.468855 4.273625 1.088299 17 C 3.200267 3.489168 3.386188 2.140839 1.407759 18 H 3.956582 4.091982 4.273624 2.468873 2.165178 19 O 1.392898 2.081975 3.185665 4.623008 3.987449 20 O 2.264865 3.241721 4.623188 3.185437 4.373962 21 C 2.263108 3.209019 4.285198 4.284969 4.709773 22 H 3.065422 3.850507 5.194513 5.194282 5.723552 23 H 2.942389 3.937497 4.367555 4.367319 4.901057 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488777 1.088299 0.000000 19 O 4.656164 4.373942 5.233831 0.000000 20 O 5.233865 3.987374 4.656042 2.295852 0.000000 21 C 5.547513 4.709721 5.547429 1.424438 1.424441 22 H 6.499572 5.723500 6.499484 2.072092 2.072098 23 H 5.836699 4.901006 5.836619 2.073848 2.073857 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098674 1.800057 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 0.792291 -0.778906 1.416784 2 6 0 1.193954 -1.364523 0.078388 3 6 0 1.194140 1.364525 0.078098 4 6 0 0.792339 0.779266 1.416604 5 1 0 -0.181104 -1.183282 1.715419 6 1 0 1.507518 -1.141665 2.168056 7 1 0 -0.181069 1.183773 1.715049 8 1 0 1.507512 1.142154 2.167866 9 6 0 -0.758490 -0.694694 -0.970893 10 1 0 -0.506220 -1.344766 -1.792038 11 6 0 -0.758493 0.694522 -0.971038 12 1 0 -0.506171 1.344461 -1.792269 13 1 0 1.088788 2.444686 -0.012609 14 1 0 1.088482 -2.444696 -0.012043 15 6 0 2.109690 0.703727 -0.726745 16 1 0 2.649360 1.244118 -1.502071 17 6 0 2.109609 -0.704032 -0.726591 18 1 0 2.649206 -1.244659 -1.501802 19 8 0 -1.815843 1.147924 -0.185797 20 8 0 -1.815875 -1.147929 -0.185588 21 6 0 -2.404175 0.000063 0.418607 22 1 0 -3.487560 0.000066 0.240050 23 1 0 -2.200191 0.000165 1.498178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100803 1.0127392 0.9486763 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5334292184 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000043 0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668996 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004874 0.000002011 0.000002021 2 6 0.000000243 0.000000811 -0.000001156 3 6 -0.000000306 0.000000230 -0.000001657 4 6 -0.000000466 -0.000002290 0.000001592 5 1 0.000005408 0.000003353 0.000001769 6 1 0.000000538 0.000000346 0.000000702 7 1 0.000001110 -0.000001599 0.000001355 8 1 0.000000315 -0.000000743 -0.000000096 9 6 0.000001363 0.000003362 -0.000000699 10 1 -0.000000304 0.000000473 0.000000143 11 6 0.000000332 -0.000003568 0.000000358 12 1 -0.000000045 0.000000255 -0.000000630 13 1 -0.000000341 -0.000000097 0.000000581 14 1 -0.000000525 0.000000074 0.000000069 15 6 0.000000790 0.000001798 0.000000289 16 1 -0.000000255 0.000000111 0.000000308 17 6 0.000000278 -0.000003087 -0.000000354 18 1 -0.000000380 -0.000000170 0.000000534 19 8 0.000000271 -0.000001883 0.000000850 20 8 0.000001036 -0.000001657 0.000002480 21 6 -0.000000484 0.000001544 -0.000001126 22 1 -0.000000241 0.000000413 -0.000001364 23 1 -0.000003461 0.000000313 -0.000005966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000001728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004092 RMS 0.000000850 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03172 0.00085 0.00099 0.00163 0.00445 Eigenvalues --- 0.00523 0.01273 0.01371 0.01444 0.01593 Eigenvalues --- 0.01674 0.01905 0.02066 0.02140 0.02243 Eigenvalues --- 0.02585 0.02652 0.03129 0.03275 0.03682 Eigenvalues --- 0.03990 0.04168 0.04592 0.04695 0.04923 Eigenvalues --- 0.05184 0.05257 0.05746 0.05901 0.06423 Eigenvalues --- 0.06906 0.07185 0.08932 0.09322 0.11239 Eigenvalues --- 0.11863 0.12409 0.12641 0.15548 0.16398 Eigenvalues --- 0.18550 0.18811 0.23366 0.24226 0.26929 Eigenvalues --- 0.27697 0.29713 0.30228 0.30856 0.32073 Eigenvalues --- 0.32460 0.32894 0.34609 0.35267 0.35318 Eigenvalues --- 0.35475 0.35577 0.36560 0.38081 0.38397 Eigenvalues --- 0.41259 0.41703 0.43979 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56899 -0.55760 0.17209 -0.16828 -0.14886 D78 D69 D71 R17 D56 1 0.14433 0.12400 -0.11871 0.11449 0.11195 RFO step: Lambda0=2.274559013D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R2 2.94452 0.00000 0.00000 0.00002 0.00002 2.94454 R3 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37573 0.00000 0.00000 0.00018 0.00018 4.37591 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R9 4.37600 0.00000 0.00000 -0.00011 -0.00011 4.37589 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44164 0.00000 0.00000 -0.00046 -0.00046 4.44118 R15 4.44179 0.00000 0.00000 -0.00070 -0.00070 4.44109 R16 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R18 2.63221 0.00000 0.00000 -0.00001 -0.00001 2.63220 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66028 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A3 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A4 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A5 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A6 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A7 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A10 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A11 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A12 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A13 1.63571 0.00000 0.00000 0.00008 0.00008 1.63578 A14 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A15 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A16 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A17 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A18 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91099 0.00000 0.00000 0.00001 0.00001 1.91099 A23 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.15582 0.00000 0.00000 -0.00015 -0.00015 2.15566 A26 2.15578 0.00000 0.00000 -0.00009 -0.00009 2.15570 A27 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54413 A28 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86429 A29 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A30 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A31 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A32 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A33 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54411 0.00000 0.00000 0.00003 0.00003 1.54414 A35 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A36 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A37 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A38 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A41 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A42 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A43 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A44 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A45 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05536 0.00000 0.00000 0.00017 0.00017 1.05553 A54 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 A55 1.82368 0.00000 0.00000 0.00030 0.00030 1.82398 D1 -1.22218 0.00000 0.00000 0.00000 0.00000 -1.22218 D2 -3.01198 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D3 0.56927 0.00000 0.00000 -0.00006 -0.00006 0.56921 D4 0.95864 0.00000 0.00000 0.00001 0.00001 0.95864 D5 -0.83116 0.00000 0.00000 -0.00001 -0.00001 -0.83117 D6 2.75009 0.00000 0.00000 -0.00005 -0.00005 2.75004 D7 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D8 1.16602 0.00000 0.00000 -0.00002 -0.00002 1.16601 D9 -1.53592 0.00000 0.00000 -0.00006 -0.00006 -1.53597 D10 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D11 2.15989 0.00000 0.00000 0.00009 0.00009 2.15998 D12 -2.08928 0.00000 0.00000 0.00009 0.00009 -2.08919 D13 -2.16007 0.00000 0.00000 0.00007 0.00007 -2.16000 D14 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D15 2.03391 0.00000 0.00000 0.00009 0.00009 2.03400 D16 2.08910 0.00000 0.00000 0.00007 0.00007 2.08917 D17 -2.03412 0.00000 0.00000 0.00010 0.00010 -2.03402 D18 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D19 -1.77119 0.00000 0.00000 -0.00006 -0.00006 -1.77125 D20 0.42038 0.00000 0.00000 -0.00007 -0.00007 0.42031 D21 2.49230 0.00000 0.00000 -0.00007 -0.00007 2.49222 D22 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90770 D23 1.13270 0.00000 0.00000 0.00005 0.00005 1.13275 D24 -0.90157 0.00000 0.00000 0.00004 0.00004 -0.90153 D25 -0.87107 0.00000 0.00000 0.00006 0.00006 -0.87101 D26 -3.11381 0.00000 0.00000 0.00006 0.00006 -3.11375 D27 1.13511 0.00000 0.00000 0.00005 0.00005 1.13515 D28 1.25618 0.00000 0.00000 0.00005 0.00005 1.25623 D29 -0.98656 0.00000 0.00000 0.00005 0.00005 -0.98651 D30 -3.02083 0.00000 0.00000 0.00004 0.00004 -3.02079 D31 -0.60095 0.00000 0.00000 0.00003 0.00003 -0.60092 D32 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D33 1.13884 0.00000 0.00000 -0.00001 -0.00001 1.13883 D34 -1.75991 0.00000 0.00000 -0.00003 -0.00003 -1.75993 D35 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D36 0.09756 0.00000 0.00000 -0.00003 -0.00003 0.09753 D37 1.22222 0.00000 0.00000 -0.00002 -0.00002 1.22220 D38 -0.95858 0.00000 0.00000 -0.00005 -0.00005 -0.95863 D39 -2.95577 0.00000 0.00000 -0.00004 -0.00004 -2.95581 D40 3.01202 0.00000 0.00000 -0.00001 -0.00001 3.01201 D41 0.83122 0.00000 0.00000 -0.00003 -0.00003 0.83118 D42 -1.16597 0.00000 0.00000 -0.00002 -0.00002 -1.16599 D43 -0.56914 0.00000 0.00000 -0.00006 -0.00006 -0.56920 D44 -2.74994 0.00000 0.00000 -0.00009 -0.00009 -2.75003 D45 1.53606 0.00000 0.00000 -0.00007 -0.00007 1.53598 D46 -1.13280 0.00000 0.00000 0.00007 0.00007 -1.13273 D47 2.90764 0.00000 0.00000 0.00008 0.00008 2.90772 D48 0.90147 0.00000 0.00000 0.00008 0.00008 0.90155 D49 3.11370 0.00000 0.00000 0.00006 0.00006 3.11377 D50 0.87096 0.00000 0.00000 0.00007 0.00007 0.87103 D51 -1.13521 0.00000 0.00000 0.00007 0.00007 -1.13513 D52 0.98646 0.00000 0.00000 0.00007 0.00007 0.98653 D53 -1.25628 0.00000 0.00000 0.00008 0.00008 -1.25621 D54 3.02073 0.00000 0.00000 0.00008 0.00008 3.02081 D55 -2.78352 0.00000 0.00000 0.00002 0.00002 -2.78350 D56 0.60089 0.00000 0.00000 0.00004 0.00004 0.60092 D57 1.75999 0.00000 0.00000 -0.00007 -0.00007 1.75993 D58 -1.13879 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D59 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D60 -2.99627 0.00000 0.00000 -0.00002 -0.00002 -2.99630 D61 -0.42019 0.00000 0.00000 -0.00012 -0.00012 -0.42031 D62 1.77134 0.00000 0.00000 -0.00010 -0.00010 1.77125 D63 -2.49211 0.00000 0.00000 -0.00012 -0.00012 -2.49223 D64 -0.45441 0.00000 0.00000 0.00000 0.00000 -0.45442 D65 1.26753 0.00000 0.00000 0.00025 0.00025 1.26778 D66 0.45433 0.00000 0.00000 0.00010 0.00010 0.45442 D67 -1.26773 0.00000 0.00000 -0.00004 -0.00004 -1.26777 D68 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D69 1.76578 0.00000 0.00000 -0.00001 -0.00001 1.76578 D70 -2.00968 0.00000 0.00000 -0.00009 -0.00009 -2.00976 D71 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76579 D72 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D73 2.50765 0.00000 0.00000 0.00000 0.00000 2.50765 D74 2.00976 0.00000 0.00000 -0.00001 -0.00001 2.00975 D75 -2.50769 0.00000 0.00000 0.00004 0.00004 -2.50765 D76 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D77 1.91016 0.00000 0.00000 -0.00015 -0.00015 1.91001 D78 -2.69560 0.00000 0.00000 -0.00020 -0.00020 -2.69580 D79 -0.09877 0.00000 0.00000 -0.00015 -0.00015 -0.09892 D80 -1.91019 0.00000 0.00000 0.00019 0.00019 -1.91000 D81 0.09871 0.00000 0.00000 0.00022 0.00022 0.09893 D82 2.69566 0.00000 0.00000 0.00014 0.00014 2.69580 D83 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D84 2.90003 0.00000 0.00000 -0.00001 -0.00001 2.90002 D85 -2.90002 0.00000 0.00000 -0.00001 -0.00001 -2.90003 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D88 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D89 1.92754 0.00000 0.00000 -0.00034 -0.00034 1.92720 D90 0.15810 0.00000 0.00000 0.00028 0.00028 0.15839 D91 2.24063 0.00000 0.00000 0.00029 0.00029 2.24091 D92 -1.92751 0.00000 0.00000 0.00031 0.00031 -1.92720 D93 -1.57631 0.00000 0.00000 -0.00016 -0.00016 -1.57647 D94 -0.48243 0.00000 0.00000 0.00010 0.00010 -0.48233 D95 0.48249 0.00000 0.00000 -0.00018 -0.00018 0.48231 D96 1.57637 0.00000 0.00000 0.00008 0.00008 1.57645 D97 2.59469 0.00000 0.00000 -0.00018 -0.00018 2.59451 D98 -2.59462 0.00000 0.00000 0.00009 0.00009 -2.59453 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.572299D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3157 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3504 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3505 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.731 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.492 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.685 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6645 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2793 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6695 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.724 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5332 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2503 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6498 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9716 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2219 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7191 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.534 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2519 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6519 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9694 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2217 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7301 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6645 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2793 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4914 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6866 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6695 -DE/DX = 0.0 ! ! A25 A(1,5,23) 123.5191 -DE/DX = 0.0 ! ! A26 A(4,7,23) 123.5173 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4754 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8176 -DE/DX = 0.0 ! ! A29 A(2,9,20) 106.8866 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.1113 -DE/DX = 0.0 ! ! A31 A(10,9,20) 114.2777 -DE/DX = 0.0 ! ! A32 A(11,9,20) 108.9925 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8151 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4708 -DE/DX = 0.0 ! ! A35 A(3,11,19) 106.8879 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1138 -DE/DX = 0.0 ! ! A37 A(9,11,19) 108.993 -DE/DX = 0.0 ! ! A38 A(12,11,19) 114.2784 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2855 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4543 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7788 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4532 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2861 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.779 -DE/DX = 0.0 ! ! A45 A(11,19,21) 106.8835 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8831 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.888 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0589 -DE/DX = 0.0 ! ! A53 A(5,23,7) 60.4678 -DE/DX = 0.0 ! ! A54 A(5,23,21) 104.4932 -DE/DX = 0.0 ! ! A55 A(7,23,21) 104.4892 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0257 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5735 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6168 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.9259 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6219 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.5684 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3559 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8081 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -88.0015 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0043 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7525 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.707 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7626 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0058 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5347 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6969 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5463 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0058 -DE/DX = 0.0 ! ! D19 D(2,1,5,23) -101.4815 -DE/DX = 0.0 ! ! D20 D(4,1,5,23) 24.0858 -DE/DX = 0.0 ! ! D21 D(6,1,5,23) 142.798 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.6021 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8989 -DE/DX = 0.0 ! ! D24 D(1,2,9,20) -51.6564 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9089 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.408 -DE/DX = 0.0 ! ! D27 D(14,2,9,20) 65.0368 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.9736 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5255 -DE/DX = 0.0 ! ! D30 D(17,2,9,20) -173.0807 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.432 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4821 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.2507 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.8352 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6758 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.59 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.028 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9225 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3531 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5758 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6253 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.8053 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.6093 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5598 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 88.0096 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9047 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.5957 -DE/DX = 0.0 ! ! D48 D(4,3,11,19) 51.6506 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.4021 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.9025 -DE/DX = 0.0 ! ! D51 D(13,3,11,19) -65.0426 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5199 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9797 -DE/DX = 0.0 ! ! D54 D(15,3,11,19) 173.0752 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.484 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.4284 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.84 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.2476 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5862 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.6738 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -24.075 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 101.4906 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) -142.7873 -DE/DX = 0.0 ! ! D64 D(1,5,23,7) -26.036 -DE/DX = 0.0 ! ! D65 D(1,5,23,21) 72.624 -DE/DX = 0.0 ! ! D66 D(4,7,23,5) 26.031 -DE/DX = 0.0 ! ! D67 D(4,7,23,21) -72.6357 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0025 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.172 -DE/DX = 0.0 ! ! D70 D(2,9,11,19) -115.146 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.1739 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -0.0044 -DE/DX = 0.0 ! ! D73 D(10,9,11,19) 143.6776 -DE/DX = 0.0 ! ! D74 D(20,9,11,3) 115.1505 -DE/DX = 0.0 ! ! D75 D(20,9,11,12) -143.68 -DE/DX = 0.0 ! ! D76 D(20,9,11,19) 0.002 -DE/DX = 0.0 ! ! D77 D(2,9,20,21) 109.4443 -DE/DX = 0.0 ! ! D78 D(10,9,20,21) -154.4466 -DE/DX = 0.0 ! ! D79 D(11,9,20,21) -5.6591 -DE/DX = 0.0 ! ! D80 D(3,11,19,21) -109.4456 -DE/DX = 0.0 ! ! D81 D(9,11,19,21) 5.6559 -DE/DX = 0.0 ! ! D82 D(12,11,19,21) 154.4497 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0012 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.1594 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.1588 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D87 D(11,19,21,20) -9.0575 -DE/DX = 0.0 ! ! D88 D(11,19,21,22) -128.3775 -DE/DX = 0.0 ! ! D89 D(11,19,21,23) 110.4398 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0587 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3785 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4383 -DE/DX = 0.0 ! ! D93 D(19,21,23,5) -90.316 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) -27.6411 -DE/DX = 0.0 ! ! D95 D(20,21,23,5) 27.6444 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) 90.3192 -DE/DX = 0.0 ! ! D97 D(22,21,23,5) 148.6646 -DE/DX = 0.0 ! ! D98 D(22,21,23,7) -148.6606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781439 0.798885 1.405552 2 6 0 -1.196418 1.361327 0.061292 3 6 0 -1.185145 -1.367354 0.104670 4 6 0 -0.774945 -0.759076 1.430305 5 1 0 0.192644 1.211955 1.689695 6 1 0 -1.492056 1.170731 2.156756 7 1 0 0.202546 -1.154783 1.727202 8 1 0 -1.482461 -1.112779 2.193109 9 6 0 0.750233 0.682708 -0.993094 10 1 0 0.488572 1.318498 -1.822441 11 6 0 0.756069 -0.706319 -0.971009 12 1 0 0.499815 -1.370365 -1.779642 13 1 0 -1.075998 -2.448392 0.030399 14 1 0 -1.096221 2.440330 -0.047273 15 6 0 -2.109971 -0.723277 -0.703118 16 1 0 -2.653648 -1.278222 -1.465251 17 6 0 -2.115800 0.684292 -0.725490 18 1 0 -2.663944 1.210219 -1.504807 19 8 0 1.821658 -1.142766 -0.187300 20 8 0 1.812050 1.152776 -0.223828 21 6 0 2.410056 0.017023 0.393820 22 1 0 3.491945 0.018566 0.206418 23 1 0 2.214851 0.033402 1.474889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515118 0.000000 3 C 2.558879 2.729049 0.000000 4 C 1.558171 2.558896 1.515115 0.000000 5 H 1.095537 2.145577 3.326175 2.210990 0.000000 6 H 1.098887 2.124782 3.278280 2.183148 1.748730 7 H 2.210996 3.326133 2.145572 1.095545 2.367055 8 H 2.183148 3.278363 2.124801 1.098888 2.909259 9 C 2.848336 2.315534 3.025480 3.205896 2.790764 10 H 3.507544 2.527741 3.705252 4.061176 3.526192 11 C 3.205872 3.025394 2.315678 2.848350 3.328149 12 H 4.061122 3.705183 2.527792 3.507484 4.335785 13 H 3.538731 3.811747 1.089070 2.214533 4.214363 14 H 2.214527 1.089070 3.811752 3.538737 2.487396 15 C 2.920353 2.400932 1.386600 2.516956 3.843528 16 H 4.007624 3.379507 2.151534 3.490456 4.925042 17 C 2.516940 1.386602 2.400945 2.920387 3.382375 18 H 3.490445 2.151541 3.379518 4.007658 4.285433 19 O 3.617085 3.929511 3.029282 3.083214 3.423669 20 O 3.083230 3.029136 3.929649 3.617164 2.507499 21 C 3.438103 3.863208 3.863364 3.438148 2.832679 22 H 4.506510 4.879017 4.879170 4.506548 3.809157 23 H 3.093303 3.924079 3.924231 3.093362 2.350415 6 7 8 9 10 6 H 0.000000 7 H 2.909330 0.000000 8 H 2.283819 1.748737 0.000000 9 C 3.897124 3.328114 4.284925 0.000000 10 H 4.447329 4.335769 5.091240 1.077271 0.000000 11 C 4.284892 2.790672 3.897162 1.389215 2.212776 12 H 5.091163 3.526017 4.447304 2.212798 2.689227 13 H 4.218121 2.487416 2.574177 3.766490 4.479996 14 H 2.574162 4.214308 4.218184 2.719045 2.630837 15 C 3.485392 3.382364 2.988915 3.200257 3.489149 16 H 4.523892 4.285421 3.844821 3.956587 4.091954 17 C 2.988816 3.843517 3.485513 2.878499 2.896252 18 H 3.844726 4.925025 4.524025 3.492380 3.170327 19 O 4.671998 2.507387 4.072401 2.264864 3.241701 20 O 4.072422 3.423718 4.672058 1.392907 2.081976 21 C 4.434575 2.832691 4.434589 2.263113 3.209011 22 H 5.474629 3.809156 5.474631 3.065436 3.850499 23 H 3.936955 2.350493 3.936964 2.942387 3.937499 11 12 13 14 15 11 C 0.000000 12 H 1.077269 0.000000 13 H 2.719211 2.630889 0.000000 14 H 3.766387 4.479937 4.889382 0.000000 15 C 2.878583 2.896310 2.140834 3.386183 0.000000 16 H 3.492494 3.170435 2.468855 4.273625 1.088299 17 C 3.200267 3.489168 3.386188 2.140839 1.407759 18 H 3.956582 4.091982 4.273624 2.468873 2.165178 19 O 1.392898 2.081975 3.185665 4.623008 3.987449 20 O 2.264865 3.241721 4.623188 3.185437 4.373962 21 C 2.263108 3.209019 4.285198 4.284969 4.709773 22 H 3.065422 3.850507 5.194513 5.194282 5.723552 23 H 2.942389 3.937497 4.367555 4.367319 4.901057 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488777 1.088299 0.000000 19 O 4.656164 4.373942 5.233831 0.000000 20 O 5.233865 3.987374 4.656042 2.295852 0.000000 21 C 5.547513 4.709721 5.547429 1.424438 1.424441 22 H 6.499572 5.723500 6.499484 2.072092 2.072098 23 H 5.836699 4.901006 5.836619 2.073848 2.073857 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098674 1.800057 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 0.792291 -0.778906 1.416784 2 6 0 1.193954 -1.364523 0.078388 3 6 0 1.194140 1.364525 0.078098 4 6 0 0.792339 0.779266 1.416604 5 1 0 -0.181104 -1.183282 1.715419 6 1 0 1.507518 -1.141665 2.168056 7 1 0 -0.181069 1.183773 1.715049 8 1 0 1.507512 1.142154 2.167866 9 6 0 -0.758490 -0.694694 -0.970893 10 1 0 -0.506220 -1.344766 -1.792038 11 6 0 -0.758493 0.694522 -0.971038 12 1 0 -0.506171 1.344461 -1.792269 13 1 0 1.088788 2.444686 -0.012609 14 1 0 1.088482 -2.444696 -0.012043 15 6 0 2.109690 0.703727 -0.726745 16 1 0 2.649360 1.244118 -1.502071 17 6 0 2.109609 -0.704032 -0.726591 18 1 0 2.649206 -1.244659 -1.501802 19 8 0 -1.815843 1.147924 -0.185797 20 8 0 -1.815875 -1.147929 -0.185588 21 6 0 -2.404175 0.000063 0.418607 22 1 0 -3.487560 0.000066 0.240050 23 1 0 -2.200191 0.000165 1.498178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100803 1.0127392 0.9486763 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81069 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20406 1.25128 1.26440 Alpha virt. eigenvalues -- 1.36728 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66108 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77090 1.79419 1.86002 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04157 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25487 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29195 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52227 2.54539 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64967 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 3 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 4 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 5 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 6 3S 0.00046 0.00017 0.00051 -0.00023 -0.00029 7 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 8 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 9 3PZ -0.00039 0.00025 -0.00041 -0.00027 0.00056 10 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 12 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 14 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00080 0.00083 -0.00079 0.00148 -0.00369 22 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 23 3PY -0.00038 0.00031 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 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0.00167 0.00000 0.04187 -0.00142 189 2S 0.03017 0.00184 0.00000 0.02577 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16574 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19876 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58934 7 3PX 0.33283 8 3PY 0.27009 9 3PZ 0.28728 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32766 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58934 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 H 1S 0.53199 62 2S 0.32147 63 6 H 1S 0.52953 64 2S 0.32409 65 7 H 1S 0.53199 66 2S 0.32147 67 8 H 1S 0.52953 68 2S 0.32409 69 9 C 1S 1.99219 70 2S 0.70394 71 2PX 0.59317 72 2PY 0.75710 73 2PZ 0.65429 74 3S 0.49499 75 3PX 0.25385 76 3PY 0.17399 77 3PZ 0.26762 78 4XX -0.00742 79 4YY 0.00527 80 4ZZ -0.00003 81 4XY 0.01112 82 4XZ 0.01091 83 4YZ 0.01425 84 10 H 1S 0.52970 85 2S 0.30213 86 11 C 1S 1.99219 87 2S 0.70394 88 2PX 0.59317 89 2PY 0.75708 90 2PZ 0.65430 91 3S 0.49498 92 3PX 0.25386 93 3PY 0.17399 94 3PZ 0.26762 95 4XX -0.00743 96 4YY 0.00526 97 4ZZ -0.00003 98 4XY 0.01112 99 4XZ 0.01091 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30213 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64894 110 2PY 0.74796 111 2PZ 0.68315 112 3S 0.50002 113 3PX 0.32198 114 3PY 0.20202 115 3PZ 0.30109 116 4XX -0.01176 117 4YY 0.00154 118 4ZZ -0.00527 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32196 131 3PY 0.20204 132 3PZ 0.30109 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93696 144 2PY 0.96357 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55961 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93696 159 2PY 0.96355 160 2PZ 1.01238 161 3S 1.00626 162 3PX 0.52121 163 3PY 0.55960 164 3PZ 0.56881 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72999 174 2PY 0.53058 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24763 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060583 0.374477 -0.033025 0.333678 0.352748 0.375820 2 C 0.374477 4.999277 -0.022710 -0.033023 -0.033816 -0.039435 3 C -0.033025 -0.022710 4.999258 0.374480 0.001389 0.002384 4 C 0.333678 -0.033023 0.374480 5.060581 -0.027675 -0.034060 5 H 0.352748 -0.033816 0.001389 -0.027675 0.605940 -0.042568 6 H 0.375820 -0.039435 0.002384 -0.034060 -0.042568 0.602094 7 H -0.027674 0.001388 -0.033817 0.352746 -0.012412 0.004405 8 H -0.034062 0.002384 -0.039434 0.375821 0.004405 -0.012447 9 C -0.004122 0.109663 -0.006324 -0.014420 -0.010506 0.002065 10 H 0.000461 -0.018631 0.001041 0.000286 0.000522 -0.000059 11 C -0.014423 -0.006325 0.109648 -0.004117 0.000553 0.000341 12 H 0.000286 0.001041 -0.018625 0.000461 -0.000050 0.000003 13 H 0.005215 0.000137 0.361913 -0.051199 -0.000156 -0.000112 14 H -0.051199 0.361914 0.000137 0.005215 -0.000666 -0.000656 15 C -0.031231 -0.043944 0.553435 -0.023519 0.001074 0.001688 16 H -0.000156 0.006077 -0.052126 0.005698 0.000017 -0.000001 17 C -0.023517 0.553414 -0.043947 -0.031230 0.003493 -0.005864 18 H 0.005698 -0.052127 0.006077 -0.000156 -0.000199 -0.000050 19 O 0.000321 -0.000389 -0.010795 -0.004500 0.000124 -0.000028 20 O -0.004498 -0.010797 -0.000388 0.000320 0.013079 0.000029 21 C -0.000447 0.000260 0.000261 -0.000447 -0.000291 -0.000014 22 H 0.000065 -0.000074 -0.000074 0.000065 0.000259 -0.000002 23 H 0.000522 0.000714 0.000714 0.000523 -0.001803 0.000088 7 8 9 10 11 12 1 C -0.027674 -0.034062 -0.004122 0.000461 -0.014423 0.000286 2 C 0.001388 0.002384 0.109663 -0.018631 -0.006325 0.001041 3 C -0.033817 -0.039434 -0.006324 0.001041 0.109648 -0.018625 4 C 0.352746 0.375821 -0.014420 0.000286 -0.004117 0.000461 5 H -0.012412 0.004405 -0.010506 0.000522 0.000553 -0.000050 6 H 0.004405 -0.012447 0.002065 -0.000059 0.000341 0.000003 7 H 0.605942 -0.042569 0.000553 -0.000050 -0.010511 0.000522 8 H -0.042569 0.602096 0.000341 0.000003 0.002064 -0.000059 9 C 0.000553 0.000341 4.923723 0.381030 0.490225 -0.042178 10 H -0.000050 0.000003 0.381030 0.540703 -0.042178 -0.000192 11 C -0.010511 0.002064 0.490225 -0.042178 4.923714 0.381030 12 H 0.000522 -0.000059 -0.042178 -0.000192 0.381030 0.540693 13 H -0.000666 -0.000656 0.001099 -0.000034 -0.008902 -0.000380 14 H -0.000156 -0.000112 -0.008905 -0.000381 0.001100 -0.000034 15 C 0.003492 -0.005862 -0.022833 0.002106 -0.016888 -0.004214 16 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 17 C 0.001074 0.001687 -0.016903 -0.004215 -0.022837 0.002107 18 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 19 O 0.013083 0.000029 -0.039175 0.002500 0.230648 -0.036732 20 O 0.000124 -0.000028 0.230640 -0.036733 -0.039174 0.002500 21 C -0.000292 -0.000014 -0.058173 0.005649 -0.058174 0.005649 22 H 0.000259 -0.000002 0.003982 0.000081 0.003982 0.000081 23 H -0.001804 0.000088 0.004887 -0.000394 0.004888 -0.000394 13 14 15 16 17 18 1 C 0.005215 -0.051199 -0.031231 -0.000156 -0.023517 0.005698 2 C 0.000137 0.361914 -0.043944 0.006077 0.553414 -0.052127 3 C 0.361913 0.000137 0.553435 -0.052126 -0.043947 0.006077 4 C -0.051199 0.005215 -0.023519 0.005698 -0.031230 -0.000156 5 H -0.000156 -0.000666 0.001074 0.000017 0.003493 -0.000199 6 H -0.000112 -0.000656 0.001688 -0.000001 -0.005864 -0.000050 7 H -0.000666 -0.000156 0.003492 -0.000199 0.001074 0.000017 8 H -0.000656 -0.000112 -0.005862 -0.000050 0.001687 -0.000001 9 C 0.001099 -0.008905 -0.022833 -0.000074 -0.016903 0.000631 10 H -0.000034 -0.000381 0.002106 0.000020 -0.004215 0.000298 11 C -0.008902 0.001100 -0.016888 0.000631 -0.022837 -0.000074 12 H -0.000380 -0.000034 -0.004214 0.000298 0.002107 0.000020 13 H 0.613634 -0.000004 -0.042416 -0.007995 0.007379 -0.000145 14 H -0.000004 0.613633 0.007379 -0.000145 -0.042417 -0.007995 15 C -0.042416 0.007379 4.906215 0.367130 0.509923 -0.051750 16 H -0.007995 -0.000145 0.367130 0.624220 -0.051751 -0.007408 17 C 0.007379 -0.042417 0.509923 -0.051751 4.906254 0.367131 18 H -0.000145 -0.007995 -0.051750 -0.007408 0.367131 0.624219 19 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 20 O -0.000011 0.000524 0.000474 0.000001 0.000580 -0.000014 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000009 0.000009 -0.000061 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C 0.000321 -0.004498 -0.000447 0.000065 0.000522 2 C -0.000389 -0.010797 0.000260 -0.000074 0.000714 3 C -0.010795 -0.000388 0.000261 -0.000074 0.000714 4 C -0.004500 0.000320 -0.000447 0.000065 0.000523 5 H 0.000124 0.013079 -0.000291 0.000259 -0.001803 6 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 7 H 0.013083 0.000124 -0.000292 0.000259 -0.001804 8 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 9 C -0.039175 0.230640 -0.058173 0.003982 0.004887 10 H 0.002500 -0.036733 0.005649 0.000081 -0.000394 11 C 0.230648 -0.039174 -0.058174 0.003982 0.004888 12 H -0.036732 0.002500 0.005649 0.000081 -0.000394 13 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000524 -0.000038 0.000000 0.000009 15 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190562 -0.042485 0.255651 -0.035475 -0.050936 20 O -0.042485 8.190577 0.255654 -0.035475 -0.050935 21 C 0.255651 0.255654 4.669060 0.366220 0.360624 22 H -0.035475 -0.035475 0.366220 0.618319 -0.072755 23 H -0.050936 -0.050935 0.360624 -0.072755 0.665517 Mulliken charges: 1 1 C -0.285522 2 C -0.149473 3 C -0.149471 4 C -0.285526 5 H 0.146539 6 H 0.146379 7 H 0.146543 8 H 0.146376 9 C 0.074773 10 H 0.168164 11 C 0.074779 12 H 0.168166 13 H 0.122803 14 H 0.122807 15 C -0.110656 16 H 0.115826 17 C -0.110654 18 H 0.115826 19 O -0.473957 20 O -0.473965 21 C 0.199153 22 H 0.150529 23 H 0.140561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007396 2 C -0.026666 3 C -0.026668 4 C 0.007393 9 C 0.242936 11 C 0.242944 15 C 0.005170 17 C 0.005172 19 O -0.473957 20 O -0.473965 21 C 0.490244 Electronic spatial extent (au): = 1462.8794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2575 ZZ= -61.0979 XY= -0.0003 XZ= -2.5922 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7852 ZZ= 3.3744 XY= -0.0003 XZ= -2.5922 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3351 YYY= -0.0013 ZZZ= -4.5892 XYY= 4.5855 XXY= 0.0014 XXZ= 2.3231 XZZ= -4.2927 YZZ= 0.0004 YYZ= -4.6300 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3598 YYYY= -454.0205 ZZZZ= -400.8035 XXXY= -0.0032 XXXZ= -25.2429 YYYX= 0.0004 YYYZ= 0.0004 ZZZX= 1.4200 ZZZY= -0.0023 XXYY= -270.3092 XXZZ= -230.4599 YYZZ= -137.0162 XXYZ= 0.0026 YYXZ= -2.4756 ZZXY= 0.0005 N-N= 6.505334292184D+02 E-N=-2.466035411481D+03 KE= 4.958567273546D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026220 2 O -19.176831 29.026283 3 O -10.292299 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890002 7 O -10.186413 15.884512 8 O -10.180367 15.882764 9 O -10.180191 15.889177 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107166 2.296510 13 O -1.013192 2.785727 14 O -0.829085 1.400527 15 O -0.765909 1.721687 16 O -0.733696 1.473753 17 O -0.728677 1.513933 18 O -0.643759 1.895225 19 O -0.614529 1.756540 20 O -0.603988 1.457197 21 O -0.584675 1.408520 22 O -0.532373 1.336094 23 O -0.511535 1.178808 24 O -0.494177 0.996034 25 O -0.470195 1.352500 26 O -0.446713 1.573910 27 O -0.443554 1.142817 28 O -0.441052 1.573942 29 O -0.405579 1.357445 30 O -0.397903 1.212978 31 O -0.389634 1.719207 32 O -0.384146 1.292276 33 O -0.373285 1.574908 34 O -0.355255 2.366896 35 O -0.348816 1.413630 36 O -0.328580 1.796850 37 O -0.319423 1.470142 38 O -0.317079 1.391311 39 O -0.286259 1.368465 40 O -0.198005 1.279522 41 O -0.185598 1.798742 42 V -0.006983 1.479530 43 V 0.010186 1.673699 44 V 0.083784 0.940028 45 V 0.112322 0.984470 46 V 0.119130 1.770554 47 V 0.122471 1.842558 48 V 0.123160 1.000025 49 V 0.135170 1.073472 50 V 0.144244 1.535499 51 V 0.145256 1.041220 52 V 0.163938 1.653223 53 V 0.171442 1.388483 54 V 0.177648 1.367742 55 V 0.192701 1.270984 56 V 0.197766 2.353181 57 V 0.203003 1.219668 58 V 0.228868 1.314667 59 V 0.236121 1.143557 60 V 0.242718 1.412511 61 V 0.249119 1.439815 62 V 0.304391 1.683472 63 V 0.313627 1.479585 64 V 0.326617 1.752294 65 V 0.370134 2.525650 66 V 0.432160 1.929586 67 V 0.473980 1.814278 68 V 0.477975 1.842650 69 V 0.491397 1.615996 70 V 0.508302 2.036397 71 V 0.523168 2.095502 72 V 0.546529 2.522652 73 V 0.547874 1.755789 74 V 0.548668 2.108118 75 V 0.568903 2.371471 76 V 0.579347 2.171864 77 V 0.607435 2.323798 78 V 0.613353 1.950991 79 V 0.618232 1.942455 80 V 0.636310 2.358942 81 V 0.663091 2.521666 82 V 0.678636 2.532046 83 V 0.712833 2.399478 84 V 0.722926 2.418522 85 V 0.740944 2.512562 86 V 0.751904 2.579610 87 V 0.775359 2.174408 88 V 0.795752 2.393729 89 V 0.798775 2.614817 90 V 0.810694 2.533177 91 V 0.828477 2.500818 92 V 0.842087 2.285700 93 V 0.854432 2.766041 94 V 0.864507 2.706434 95 V 0.880606 2.597134 96 V 0.884453 2.489083 97 V 0.885198 2.711055 98 V 0.887092 2.868273 99 V 0.898056 2.577258 100 V 0.913838 2.700592 101 V 0.937170 2.656018 102 V 0.940299 2.589384 103 V 0.951232 2.714974 104 V 1.007934 2.256254 105 V 1.014397 2.336055 106 V 1.022960 2.836240 107 V 1.027238 2.465188 108 V 1.092085 3.076119 109 V 1.099201 2.654203 110 V 1.114151 2.823484 111 V 1.149207 2.615972 112 V 1.151850 2.999931 113 V 1.189443 2.470878 114 V 1.204060 2.548157 115 V 1.251284 2.394799 116 V 1.264397 2.522643 117 V 1.367278 2.620171 118 V 1.370445 2.851704 119 V 1.398326 2.557587 120 V 1.427077 2.655397 121 V 1.432157 2.569726 122 V 1.438581 2.643671 123 V 1.475728 2.604516 124 V 1.492052 2.727389 125 V 1.526436 2.731808 126 V 1.585304 2.729142 127 V 1.639991 2.848166 128 V 1.661084 2.867806 129 V 1.720438 2.847539 130 V 1.723415 2.956232 131 V 1.758463 2.890067 132 V 1.770895 3.084058 133 V 1.794192 3.089674 134 V 1.860015 3.080350 135 V 1.877772 3.223091 136 V 1.885344 3.369056 137 V 1.908420 3.243882 138 V 1.935613 3.247703 139 V 1.958248 3.419599 140 V 1.976515 3.549611 141 V 1.978368 3.700329 142 V 1.981019 3.550578 143 V 2.000539 3.502530 144 V 2.019369 3.666235 145 V 2.041570 3.521380 146 V 2.088895 3.490928 147 V 2.120240 3.689762 148 V 2.140818 3.517852 149 V 2.160223 3.640682 150 V 2.230105 3.505947 151 V 2.254871 3.549614 152 V 2.262026 3.557630 153 V 2.279881 3.600175 154 V 2.291947 3.680067 155 V 2.309597 3.817640 156 V 2.318547 3.601895 157 V 2.371182 3.779157 158 V 2.401511 3.844975 159 V 2.434366 3.875114 160 V 2.448090 3.771365 161 V 2.451440 3.854219 162 V 2.484074 3.927505 163 V 2.522271 3.909282 164 V 2.545388 4.007327 165 V 2.598899 4.362534 166 V 2.627408 4.427874 167 V 2.645175 4.262190 168 V 2.675691 4.223248 169 V 2.692964 4.304442 170 V 2.694418 4.369081 171 V 2.736160 4.291643 172 V 2.765926 4.303047 173 V 2.803893 4.577602 174 V 2.866862 4.485898 175 V 2.879933 4.651899 176 V 2.944567 4.768120 177 V 3.105772 4.916567 178 V 3.131192 4.838730 179 V 4.006232 10.862503 180 V 4.105761 10.794560 181 V 4.127669 10.147708 182 V 4.252018 10.394701 183 V 4.268091 10.250104 184 V 4.362068 10.479389 185 V 4.370183 10.258847 186 V 4.448572 10.340541 187 V 4.489349 10.367746 188 V 4.649665 10.705380 189 V 4.874506 11.552558 Total kinetic energy from orbitals= 4.958567273546D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|JDN15|07-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,-0.7814392365,0.7988848363,1.4055519039|C,-1.196417583,1.3613268901 ,0.0612915723|C,-1.1851454021,-1.3673537688,0.1046703984|C,-0.77494490 41,-0.7590764255,1.4303050371|H,0.1926436691,1.2119548025,1.6896953465 |H,-1.4920557732,1.1707305669,2.1567560275|H,0.2025457383,-1.154782638 9,1.7272017568|H,-1.4824605636,-1.1127790237,2.1931091231|C,0.75023265 43,0.6827079669,-0.993093977|H,0.4885721208,1.3184983464,-1.8224414588 |C,0.7560685593,-0.7063194023,-0.9710094123|H,0.4998149378,-1.37036488 48,-1.7796416303|H,-1.0759980022,-2.4483924341,0.0303993235|H,-1.09622 10848,2.4403304756,-0.0472727694|C,-2.1099713618,-0.7232768749,-0.7031 175145|H,-2.6536478015,-1.2782220306,-1.4652509062|C,-2.115800249,0.68 42922981,-0.7254897519|H,-2.6639438619,1.2102189326,-1.5048065276|O,1. 8216577995,-1.1427661136,-0.1873004973|O,1.8120502349,1.1527755808,-0. 2238279697|C,2.410055733,0.0170232752,0.3938196863|H,3.491944567,0.018 5655057,0.2064182864|H,2.2148508096,0.0334021201,1.4748889533||Version =EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=3.481e-009|RMSF=1.728e -006|Dipole=0.1138089,-0.0011211,-0.0994837|Quadrupole=-1.1499815,-1.3 26014,2.4759955,0.0318681,1.9566741,0.0687366|PG=C01 [X(C9H12O2)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 13 minutes 20.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 11:23:15 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7814392365,0.7988848363,1.4055519039 C,0,-1.196417583,1.3613268901,0.0612915723 C,0,-1.1851454021,-1.3673537688,0.1046703984 C,0,-0.7749449041,-0.7590764255,1.4303050371 H,0,0.1926436691,1.2119548025,1.6896953465 H,0,-1.4920557732,1.1707305669,2.1567560275 H,0,0.2025457383,-1.1547826389,1.7272017568 H,0,-1.4824605636,-1.1127790237,2.1931091231 C,0,0.7502326543,0.6827079669,-0.993093977 H,0,0.4885721208,1.3184983464,-1.8224414588 C,0,0.7560685593,-0.7063194023,-0.9710094123 H,0,0.4998149378,-1.3703648848,-1.7796416303 H,0,-1.0759980022,-2.4483924341,0.0303993235 H,0,-1.0962210848,2.4403304756,-0.0472727694 C,0,-2.1099713618,-0.7232768749,-0.7031175145 H,0,-2.6536478015,-1.2782220306,-1.4652509062 C,0,-2.115800249,0.6842922981,-0.7254897519 H,0,-2.6639438619,1.2102189326,-1.5048065276 O,0,1.8216577995,-1.1427661136,-0.1873004973 O,0,1.8120502349,1.1527755808,-0.2238279697 C,0,2.410055733,0.0170232752,0.3938196863 H,0,3.491944567,0.0185655057,0.2064182864 H,0,2.2148508096,0.0334021201,1.4748889533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3155 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.3157 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.3504 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.3505 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(11,19) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.731 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.492 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.685 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6645 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2793 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6695 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 93.724 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5332 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.2503 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 99.6498 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9716 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.2219 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 93.7191 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.534 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.2519 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.6519 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9694 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.2217 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7301 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.6645 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2793 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4914 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6866 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6695 calculate D2E/DX2 analytically ! ! A25 A(1,5,23) 123.5191 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 123.5173 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.4754 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 106.8176 calculate D2E/DX2 analytically ! ! A29 A(2,9,20) 106.8866 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 127.1113 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 114.2777 calculate D2E/DX2 analytically ! ! A32 A(11,9,20) 108.9925 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 106.8151 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 88.4708 calculate D2E/DX2 analytically ! ! A35 A(3,11,19) 106.8879 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 127.1138 calculate D2E/DX2 analytically ! ! A37 A(9,11,19) 108.993 calculate D2E/DX2 analytically ! ! A38 A(12,11,19) 114.2784 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.2855 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.4543 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.7788 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4532 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2861 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.779 calculate D2E/DX2 analytically ! ! A45 A(11,19,21) 106.8835 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8831 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7871 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8874 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.888 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0589 calculate D2E/DX2 analytically ! ! A53 A(5,23,7) 60.4678 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 104.4932 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 104.4892 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.0257 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.5735 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.6168 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 54.9259 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -47.6219 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.5684 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.3559 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 66.8081 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -88.0015 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0043 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.7525 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.707 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.7626 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0058 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5347 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6969 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5463 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0058 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,23) -101.4815 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,23) 24.0858 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,23) 142.798 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -166.6021 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 64.8989 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,20) -51.6564 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -49.9089 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.408 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,20) 65.0368 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 71.9736 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.5255 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,20) -173.0807 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -34.432 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.4821 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 65.2507 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -100.8352 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 171.6758 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 5.59 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 70.028 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -54.9225 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -169.3531 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 172.5758 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 47.6253 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -66.8053 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -32.6093 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5598 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 88.0096 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -64.9047 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 166.5957 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,19) 51.6506 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.4021 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 49.9025 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,19) -65.0426 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.5199 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -71.9797 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,19) 173.0752 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -159.484 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 34.4284 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 100.84 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -65.2476 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -5.5862 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -171.6738 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -24.075 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 101.4906 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) -142.7873 calculate D2E/DX2 analytically ! ! D64 D(1,5,23,7) -26.036 calculate D2E/DX2 analytically ! ! D65 D(1,5,23,21) 72.624 calculate D2E/DX2 analytically ! ! D66 D(4,7,23,5) 26.031 calculate D2E/DX2 analytically ! ! D67 D(4,7,23,21) -72.6357 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0025 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 101.172 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,19) -115.146 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -101.1739 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) -0.0044 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,19) 143.6776 calculate D2E/DX2 analytically ! ! D74 D(20,9,11,3) 115.1505 calculate D2E/DX2 analytically ! ! D75 D(20,9,11,12) -143.68 calculate D2E/DX2 analytically ! ! D76 D(20,9,11,19) 0.002 calculate D2E/DX2 analytically ! ! D77 D(2,9,20,21) 109.4443 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,21) -154.4466 calculate D2E/DX2 analytically ! ! D79 D(11,9,20,21) -5.6591 calculate D2E/DX2 analytically ! ! D80 D(3,11,19,21) -109.4456 calculate D2E/DX2 analytically ! ! D81 D(9,11,19,21) 5.6559 calculate D2E/DX2 analytically ! ! D82 D(12,11,19,21) 154.4497 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0012 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 166.1594 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -166.1588 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0006 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,20) -9.0575 calculate D2E/DX2 analytically ! ! D88 D(11,19,21,22) -128.3775 calculate D2E/DX2 analytically ! ! D89 D(11,19,21,23) 110.4398 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0587 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 128.3785 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -110.4383 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,5) -90.316 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) -27.6411 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,5) 27.6444 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) 90.3192 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,5) 148.6646 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -148.6606 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 -0.781439 0.798885 1.405552 2 6 0 -1.196418 1.361327 0.061292 3 6 0 -1.185145 -1.367354 0.104670 4 6 0 -0.774945 -0.759076 1.430305 5 1 0 0.192644 1.211955 1.689695 6 1 0 -1.492056 1.170731 2.156756 7 1 0 0.202546 -1.154783 1.727202 8 1 0 -1.482461 -1.112779 2.193109 9 6 0 0.750233 0.682708 -0.993094 10 1 0 0.488572 1.318498 -1.822441 11 6 0 0.756069 -0.706319 -0.971009 12 1 0 0.499815 -1.370365 -1.779642 13 1 0 -1.075998 -2.448392 0.030399 14 1 0 -1.096221 2.440330 -0.047273 15 6 0 -2.109971 -0.723277 -0.703118 16 1 0 -2.653648 -1.278222 -1.465251 17 6 0 -2.115800 0.684292 -0.725490 18 1 0 -2.663944 1.210219 -1.504807 19 8 0 1.821658 -1.142766 -0.187300 20 8 0 1.812050 1.152776 -0.223828 21 6 0 2.410056 0.017023 0.393820 22 1 0 3.491945 0.018566 0.206418 23 1 0 2.214851 0.033402 1.474889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515118 0.000000 3 C 2.558879 2.729049 0.000000 4 C 1.558171 2.558896 1.515115 0.000000 5 H 1.095537 2.145577 3.326175 2.210990 0.000000 6 H 1.098887 2.124782 3.278280 2.183148 1.748730 7 H 2.210996 3.326133 2.145572 1.095545 2.367055 8 H 2.183148 3.278363 2.124801 1.098888 2.909259 9 C 2.848336 2.315534 3.025480 3.205896 2.790764 10 H 3.507544 2.527741 3.705252 4.061176 3.526192 11 C 3.205872 3.025394 2.315678 2.848350 3.328149 12 H 4.061122 3.705183 2.527792 3.507484 4.335785 13 H 3.538731 3.811747 1.089070 2.214533 4.214363 14 H 2.214527 1.089070 3.811752 3.538737 2.487396 15 C 2.920353 2.400932 1.386600 2.516956 3.843528 16 H 4.007624 3.379507 2.151534 3.490456 4.925042 17 C 2.516940 1.386602 2.400945 2.920387 3.382375 18 H 3.490445 2.151541 3.379518 4.007658 4.285433 19 O 3.617085 3.929511 3.029282 3.083214 3.423669 20 O 3.083230 3.029136 3.929649 3.617164 2.507499 21 C 3.438103 3.863208 3.863364 3.438148 2.832679 22 H 4.506510 4.879017 4.879170 4.506548 3.809157 23 H 3.093303 3.924079 3.924231 3.093362 2.350415 6 7 8 9 10 6 H 0.000000 7 H 2.909330 0.000000 8 H 2.283819 1.748737 0.000000 9 C 3.897124 3.328114 4.284925 0.000000 10 H 4.447329 4.335769 5.091240 1.077271 0.000000 11 C 4.284892 2.790672 3.897162 1.389215 2.212776 12 H 5.091163 3.526017 4.447304 2.212798 2.689227 13 H 4.218121 2.487416 2.574177 3.766490 4.479996 14 H 2.574162 4.214308 4.218184 2.719045 2.630837 15 C 3.485392 3.382364 2.988915 3.200257 3.489149 16 H 4.523892 4.285421 3.844821 3.956587 4.091954 17 C 2.988816 3.843517 3.485513 2.878499 2.896252 18 H 3.844726 4.925025 4.524025 3.492380 3.170327 19 O 4.671998 2.507387 4.072401 2.264864 3.241701 20 O 4.072422 3.423718 4.672058 1.392907 2.081976 21 C 4.434575 2.832691 4.434589 2.263113 3.209011 22 H 5.474629 3.809156 5.474631 3.065436 3.850499 23 H 3.936955 2.350493 3.936964 2.942387 3.937499 11 12 13 14 15 11 C 0.000000 12 H 1.077269 0.000000 13 H 2.719211 2.630889 0.000000 14 H 3.766387 4.479937 4.889382 0.000000 15 C 2.878583 2.896310 2.140834 3.386183 0.000000 16 H 3.492494 3.170435 2.468855 4.273625 1.088299 17 C 3.200267 3.489168 3.386188 2.140839 1.407759 18 H 3.956582 4.091982 4.273624 2.468873 2.165178 19 O 1.392898 2.081975 3.185665 4.623008 3.987449 20 O 2.264865 3.241721 4.623188 3.185437 4.373962 21 C 2.263108 3.209019 4.285198 4.284969 4.709773 22 H 3.065422 3.850507 5.194513 5.194282 5.723552 23 H 2.942389 3.937497 4.367555 4.367319 4.901057 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488777 1.088299 0.000000 19 O 4.656164 4.373942 5.233831 0.000000 20 O 5.233865 3.987374 4.656042 2.295852 0.000000 21 C 5.547513 4.709721 5.547429 1.424438 1.424441 22 H 6.499572 5.723500 6.499484 2.072092 2.072098 23 H 5.836699 4.901006 5.836619 2.073848 2.073857 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098674 1.800057 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 0.792291 -0.778906 1.416784 2 6 0 1.193954 -1.364523 0.078388 3 6 0 1.194140 1.364525 0.078098 4 6 0 0.792339 0.779266 1.416604 5 1 0 -0.181104 -1.183282 1.715419 6 1 0 1.507518 -1.141665 2.168056 7 1 0 -0.181069 1.183773 1.715049 8 1 0 1.507512 1.142154 2.167866 9 6 0 -0.758490 -0.694694 -0.970893 10 1 0 -0.506220 -1.344766 -1.792038 11 6 0 -0.758493 0.694522 -0.971038 12 1 0 -0.506171 1.344461 -1.792269 13 1 0 1.088788 2.444686 -0.012609 14 1 0 1.088482 -2.444696 -0.012043 15 6 0 2.109690 0.703727 -0.726745 16 1 0 2.649360 1.244118 -1.502071 17 6 0 2.109609 -0.704032 -0.726591 18 1 0 2.649206 -1.244659 -1.501802 19 8 0 -1.815843 1.147924 -0.185797 20 8 0 -1.815875 -1.147929 -0.185588 21 6 0 -2.404175 0.000063 0.418607 22 1 0 -3.487560 0.000066 0.240050 23 1 0 -2.200191 0.000165 1.498178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100803 1.0127392 0.9486763 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.497213616283 -1.471918835867 2.677334310932 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 1.497213616283 -1.471918835867 2.677334310932 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 1.497213616283 -1.471918835867 2.677334310932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.497213616283 -1.471918835867 2.677334310932 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256245411285 -2.578575628722 0.148132741215 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 2.256245411285 -2.578575628722 0.148132741215 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 2.256245411285 -2.578575628722 0.148132741215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256245411285 -2.578575628722 0.148132741215 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256597601759 2.578579016525 0.147583412337 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 2.256597601759 2.578579016525 0.147583412337 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 2.256597601759 2.578579016525 0.147583412337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256597601759 2.578579016525 0.147583412337 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497304136585 1.472598402892 2.676994465754 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 1.497304136585 1.472598402892 2.676994465754 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 1.497304136585 1.472598402892 2.676994465754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497304136585 1.472598402892 2.676994465754 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.342237576723 -2.236078840894 3.241672210335 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 -0.342237576723 -2.236078840894 3.241672210335 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.848795874882 -2.157434018771 4.097032695621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.848795874882 -2.157434018771 4.097032695621 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.342170285015 2.237007404332 3.240973821255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.342170285015 2.237007404332 3.240973821255 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.848785220871 2.158358595696 4.096672431116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.848785220871 2.158358595696 4.096672431116 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.433338092919 -1.312780727985 -1.834722302181 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 C9 Shell 26 SP 3 bf 70 - 73 -1.433338092919 -1.312780727985 -1.834722302181 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 C9 Shell 27 SP 1 bf 74 - 77 -1.433338092919 -1.312780727985 -1.834722302181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.433338092919 -1.312780727985 -1.834722302181 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.956617148979 -2.541240219504 -3.386460426307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.956617148979 -2.541240219504 -3.386460426307 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.433343638193 1.312455489082 -1.834995346653 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.433343638193 1.312455489082 -1.834995346653 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.433343638193 1.312455489082 -1.834995346653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.433343638193 1.312455489082 -1.834995346653 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.956524594689 2.540662948126 -3.386897646581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.956524594689 2.540662948126 -3.386897646581 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.057510249731 4.619786883062 -0.023827347789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.057510249731 4.619786883062 -0.023827347789 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.056932438560 -4.619805448841 -0.022757230349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.056932438560 -4.619805448841 -0.022757230349 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.986737149717 1.329851399232 -1.373349835941 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 42 SP 3 bf 108 - 111 3.986737149717 1.329851399232 -1.373349835941 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 43 SP 1 bf 112 - 115 3.986737149717 1.329851399232 -1.373349835941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.986737149717 1.329851399232 -1.373349835941 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.006564698041 2.351042342767 -2.838503066422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.006564698041 2.351042342767 -2.838503066422 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.986582410710 -1.330427596887 -1.373058373128 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 48 SP 3 bf 125 - 128 3.986582410710 -1.330427596887 -1.373058373128 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 49 SP 1 bf 129 - 132 3.986582410710 -1.330427596887 -1.373058373128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.986582410710 -1.330427596887 -1.373058373128 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.006274397221 -2.352063845850 -2.837994743132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.006274397221 -2.352063845850 -2.837994743132 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431445299296 2.169261631533 -0.351104859329 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 54 SP 3 bf 142 - 145 -3.431445299296 2.169261631533 -0.351104859329 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 55 SP 1 bf 146 - 149 -3.431445299296 2.169261631533 -0.351104859329 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431445299296 2.169261631533 -0.351104859329 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431506514359 -2.169270623263 -0.350709664303 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 58 SP 3 bf 157 - 160 -3.431506514359 -2.169270623263 -0.350709664303 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 59 SP 1 bf 161 - 164 -3.431506514359 -2.169270623263 -0.350709664303 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431506514359 -2.169270623263 -0.350709664303 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543233103728 0.000118619045 0.791052556851 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 62 SP 3 bf 172 - 175 -4.543233103728 0.000118619045 0.791052556851 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 63 SP 1 bf 176 - 179 -4.543233103728 0.000118619045 0.791052556851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543233103728 0.000118619045 0.791052556851 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590533616389 0.000123982709 0.453628996348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.590533616389 0.000123982709 0.453628996348 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.157758097264 0.000311327120 2.831146719848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.157758097264 0.000311327120 2.831146719848 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5334292184 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\EXOTSDJ.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=164758057. 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) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 9.99D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81069 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20406 1.25128 1.26440 Alpha virt. eigenvalues -- 1.36728 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66108 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77090 1.79419 1.86002 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04157 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25487 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29195 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52227 2.54539 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64967 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 3 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 4 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 5 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 6 3S 0.00046 0.00017 0.00051 -0.00023 -0.00029 7 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 8 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 9 3PZ -0.00039 0.00025 -0.00041 -0.00027 0.00056 10 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 12 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 14 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00080 0.00083 -0.00079 0.00148 -0.00369 22 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 23 3PY -0.00038 0.00031 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00005 -0.00079 0.00148 0.00369 37 3PX 0.00004 0.00012 0.00019 -0.00090 -0.00076 38 3PY -0.00049 0.00004 0.00067 -0.00037 -0.00137 39 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 44 4XZ -0.00001 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 47 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 48 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 49 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 50 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 51 3S -0.00022 0.00045 0.00051 -0.00023 0.00029 52 3PX -0.00008 -0.00009 -0.00002 -0.00054 -0.00141 53 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 54 3PZ 0.00045 -0.00009 -0.00041 -0.00027 -0.00056 55 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 59 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 60 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 61 5 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 62 2S 0.00017 -0.00041 0.00010 -0.00027 0.00023 63 6 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 64 2S 0.00010 -0.00008 0.00012 0.00049 -0.00082 65 7 H 1S 0.00010 0.00000 -0.00007 -0.00004 -0.00018 66 2S -0.00041 -0.00018 0.00010 -0.00027 -0.00023 67 8 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 68 2S -0.00012 0.00001 0.00012 0.00049 0.00083 69 9 C 1S -0.00001 0.00001 -0.00012 0.70245 -0.70195 70 2S -0.00006 0.00030 -0.00038 0.03462 -0.03558 71 2PX 0.00014 -0.00022 -0.00006 -0.00041 0.00036 72 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 73 2PZ -0.00011 0.00018 0.00002 0.00060 -0.00067 74 3S 0.00113 -0.00195 0.00089 -0.00717 0.01899 75 3PX -0.00077 0.00080 -0.00066 -0.00005 -0.00024 76 3PY -0.00020 0.00061 0.00057 0.00047 0.00480 77 3PZ 0.00073 -0.00063 0.00080 -0.00080 0.00264 78 4XX -0.00008 0.00009 0.00007 -0.00639 0.00611 79 4YY -0.00014 0.00005 -0.00003 -0.00645 0.00589 80 4ZZ -0.00005 0.00004 -0.00003 -0.00635 0.00604 81 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 82 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 83 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 84 10 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 85 2S 0.00009 0.00008 0.00039 0.00139 -0.00070 86 11 C 1S 0.00001 0.00000 -0.00012 0.70161 0.70279 87 2S 0.00026 0.00017 -0.00038 0.03458 0.03563 88 2PX -0.00026 -0.00006 -0.00006 -0.00041 -0.00036 89 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 90 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 91 3S -0.00217 -0.00063 0.00089 -0.00715 -0.01900 92 3PX 0.00111 0.00004 -0.00066 -0.00005 0.00024 93 3PY -0.00057 -0.00030 -0.00057 -0.00048 0.00480 94 3PZ -0.00097 0.00005 0.00080 -0.00080 -0.00265 95 4XX 0.00012 0.00001 0.00007 -0.00639 -0.00612 96 4YY 0.00014 -0.00006 -0.00003 -0.00644 -0.00590 97 4ZZ 0.00006 -0.00001 -0.00003 -0.00634 -0.00605 98 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 99 4XZ -0.00007 -0.00001 -0.00018 -0.00019 -0.00019 100 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 101 12 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 102 2S -0.00001 0.00012 0.00039 0.00139 0.00070 103 13 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 104 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 106 2S -0.00008 0.00006 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-0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58934 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 H 1S 0.53199 62 2S 0.32147 63 6 H 1S 0.52953 64 2S 0.32409 65 7 H 1S 0.53199 66 2S 0.32147 67 8 H 1S 0.52953 68 2S 0.32409 69 9 C 1S 1.99219 70 2S 0.70394 71 2PX 0.59317 72 2PY 0.75710 73 2PZ 0.65429 74 3S 0.49499 75 3PX 0.25385 76 3PY 0.17399 77 3PZ 0.26762 78 4XX -0.00742 79 4YY 0.00527 80 4ZZ -0.00003 81 4XY 0.01112 82 4XZ 0.01091 83 4YZ 0.01425 84 10 H 1S 0.52970 85 2S 0.30213 86 11 C 1S 1.99219 87 2S 0.70394 88 2PX 0.59317 89 2PY 0.75708 90 2PZ 0.65430 91 3S 0.49498 92 3PX 0.25386 93 3PY 0.17399 94 3PZ 0.26762 95 4XX -0.00743 96 4YY 0.00526 97 4ZZ -0.00003 98 4XY 0.01112 99 4XZ 0.01091 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30213 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64894 110 2PY 0.74796 111 2PZ 0.68315 112 3S 0.50002 113 3PX 0.32198 114 3PY 0.20202 115 3PZ 0.30109 116 4XX -0.01176 117 4YY 0.00154 118 4ZZ -0.00527 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32196 131 3PY 0.20204 132 3PZ 0.30109 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93696 144 2PY 0.96357 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55961 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93696 159 2PY 0.96355 160 2PZ 1.01238 161 3S 1.00626 162 3PX 0.52121 163 3PY 0.55960 164 3PZ 0.56881 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72999 174 2PY 0.53058 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24763 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060583 0.374477 -0.033025 0.333678 0.352748 0.375820 2 C 0.374477 4.999277 -0.022710 -0.033023 -0.033816 -0.039435 3 C -0.033025 -0.022710 4.999258 0.374480 0.001389 0.002384 4 C 0.333678 -0.033023 0.374480 5.060581 -0.027675 -0.034060 5 H 0.352748 -0.033816 0.001389 -0.027675 0.605940 -0.042568 6 H 0.375820 -0.039435 0.002384 -0.034060 -0.042568 0.602094 7 H -0.027674 0.001388 -0.033817 0.352746 -0.012412 0.004405 8 H -0.034062 0.002384 -0.039434 0.375821 0.004405 -0.012447 9 C -0.004122 0.109663 -0.006324 -0.014420 -0.010506 0.002065 10 H 0.000461 -0.018631 0.001041 0.000286 0.000522 -0.000059 11 C -0.014423 -0.006325 0.109648 -0.004117 0.000553 0.000341 12 H 0.000286 0.001041 -0.018625 0.000461 -0.000050 0.000003 13 H 0.005215 0.000137 0.361913 -0.051199 -0.000156 -0.000112 14 H -0.051199 0.361914 0.000137 0.005215 -0.000666 -0.000656 15 C -0.031231 -0.043944 0.553435 -0.023519 0.001074 0.001688 16 H -0.000156 0.006077 -0.052126 0.005698 0.000017 -0.000001 17 C -0.023517 0.553414 -0.043947 -0.031230 0.003493 -0.005864 18 H 0.005698 -0.052127 0.006077 -0.000156 -0.000199 -0.000050 19 O 0.000321 -0.000389 -0.010795 -0.004500 0.000124 -0.000028 20 O -0.004498 -0.010797 -0.000388 0.000320 0.013079 0.000029 21 C -0.000447 0.000260 0.000261 -0.000447 -0.000291 -0.000014 22 H 0.000065 -0.000074 -0.000074 0.000065 0.000259 -0.000002 23 H 0.000522 0.000714 0.000714 0.000523 -0.001803 0.000088 7 8 9 10 11 12 1 C -0.027674 -0.034062 -0.004122 0.000461 -0.014423 0.000286 2 C 0.001388 0.002384 0.109663 -0.018631 -0.006325 0.001041 3 C -0.033817 -0.039434 -0.006324 0.001041 0.109648 -0.018625 4 C 0.352746 0.375821 -0.014420 0.000286 -0.004117 0.000461 5 H -0.012412 0.004405 -0.010506 0.000522 0.000553 -0.000050 6 H 0.004405 -0.012447 0.002065 -0.000059 0.000341 0.000003 7 H 0.605942 -0.042569 0.000553 -0.000050 -0.010511 0.000522 8 H -0.042569 0.602096 0.000341 0.000003 0.002064 -0.000059 9 C 0.000553 0.000341 4.923723 0.381030 0.490226 -0.042178 10 H -0.000050 0.000003 0.381030 0.540703 -0.042178 -0.000192 11 C -0.010511 0.002064 0.490226 -0.042178 4.923714 0.381030 12 H 0.000522 -0.000059 -0.042178 -0.000192 0.381030 0.540693 13 H -0.000666 -0.000656 0.001099 -0.000034 -0.008902 -0.000380 14 H -0.000156 -0.000112 -0.008905 -0.000381 0.001100 -0.000034 15 C 0.003492 -0.005862 -0.022833 0.002106 -0.016888 -0.004214 16 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 17 C 0.001074 0.001687 -0.016903 -0.004215 -0.022837 0.002107 18 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 19 O 0.013083 0.000029 -0.039175 0.002500 0.230648 -0.036732 20 O 0.000124 -0.000028 0.230640 -0.036733 -0.039174 0.002500 21 C -0.000292 -0.000014 -0.058173 0.005649 -0.058174 0.005649 22 H 0.000259 -0.000002 0.003982 0.000081 0.003982 0.000081 23 H -0.001804 0.000088 0.004887 -0.000394 0.004888 -0.000394 13 14 15 16 17 18 1 C 0.005215 -0.051199 -0.031231 -0.000156 -0.023517 0.005698 2 C 0.000137 0.361914 -0.043944 0.006077 0.553414 -0.052127 3 C 0.361913 0.000137 0.553435 -0.052126 -0.043947 0.006077 4 C -0.051199 0.005215 -0.023519 0.005698 -0.031230 -0.000156 5 H -0.000156 -0.000666 0.001074 0.000017 0.003493 -0.000199 6 H -0.000112 -0.000656 0.001688 -0.000001 -0.005864 -0.000050 7 H -0.000666 -0.000156 0.003492 -0.000199 0.001074 0.000017 8 H -0.000656 -0.000112 -0.005862 -0.000050 0.001687 -0.000001 9 C 0.001099 -0.008905 -0.022833 -0.000074 -0.016903 0.000631 10 H -0.000034 -0.000381 0.002106 0.000020 -0.004215 0.000298 11 C -0.008902 0.001100 -0.016888 0.000631 -0.022837 -0.000074 12 H -0.000380 -0.000034 -0.004214 0.000298 0.002107 0.000020 13 H 0.613634 -0.000004 -0.042416 -0.007995 0.007379 -0.000145 14 H -0.000004 0.613633 0.007379 -0.000145 -0.042417 -0.007995 15 C -0.042416 0.007379 4.906215 0.367130 0.509923 -0.051750 16 H -0.007995 -0.000145 0.367130 0.624220 -0.051751 -0.007408 17 C 0.007379 -0.042417 0.509923 -0.051751 4.906254 0.367131 18 H -0.000145 -0.007995 -0.051750 -0.007408 0.367131 0.624219 19 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 20 O -0.000011 0.000524 0.000474 0.000001 0.000580 -0.000014 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000009 0.000009 -0.000061 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C 0.000321 -0.004498 -0.000447 0.000065 0.000522 2 C -0.000389 -0.010797 0.000260 -0.000074 0.000714 3 C -0.010795 -0.000388 0.000261 -0.000074 0.000714 4 C -0.004500 0.000320 -0.000447 0.000065 0.000523 5 H 0.000124 0.013079 -0.000291 0.000259 -0.001803 6 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 7 H 0.013083 0.000124 -0.000292 0.000259 -0.001804 8 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 9 C -0.039175 0.230640 -0.058173 0.003982 0.004887 10 H 0.002500 -0.036733 0.005649 0.000081 -0.000394 11 C 0.230648 -0.039174 -0.058174 0.003982 0.004888 12 H -0.036732 0.002500 0.005649 0.000081 -0.000394 13 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000524 -0.000038 0.000000 0.000009 15 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190562 -0.042485 0.255651 -0.035475 -0.050936 20 O -0.042485 8.190577 0.255654 -0.035475 -0.050935 21 C 0.255651 0.255654 4.669060 0.366221 0.360624 22 H -0.035475 -0.035475 0.366221 0.618319 -0.072755 23 H -0.050936 -0.050935 0.360624 -0.072755 0.665517 Mulliken charges: 1 1 C -0.285522 2 C -0.149473 3 C -0.149472 4 C -0.285526 5 H 0.146539 6 H 0.146379 7 H 0.146543 8 H 0.146376 9 C 0.074773 10 H 0.168164 11 C 0.074779 12 H 0.168166 13 H 0.122803 14 H 0.122807 15 C -0.110656 16 H 0.115826 17 C -0.110654 18 H 0.115826 19 O -0.473957 20 O -0.473965 21 C 0.199153 22 H 0.150529 23 H 0.140561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007396 2 C -0.026666 3 C -0.026668 4 C 0.007393 9 C 0.242937 11 C 0.242944 15 C 0.005170 17 C 0.005172 19 O -0.473957 20 O -0.473965 21 C 0.490244 APT charges: 1 1 C 0.068940 2 C 0.123526 3 C 0.123492 4 C 0.068943 5 H -0.021293 6 H -0.041893 7 H -0.021289 8 H -0.041894 9 C 0.345724 10 H 0.008163 11 C 0.345745 12 H 0.008170 13 H -0.027092 14 H -0.027087 15 C -0.099159 16 H 0.001911 17 C -0.099220 18 H 0.001914 19 O -0.678519 20 O -0.678479 21 C 0.788459 22 H -0.078368 23 H -0.070694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005754 2 C 0.096439 3 C 0.096399 4 C 0.005759 9 C 0.353887 11 C 0.353915 15 C -0.097247 17 C -0.097305 19 O -0.678519 20 O -0.678479 21 C 0.639398 Electronic spatial extent (au): = 1462.8794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2575 ZZ= -61.0979 XY= -0.0003 XZ= -2.5922 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7852 ZZ= 3.3744 XY= -0.0003 XZ= -2.5922 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3351 YYY= -0.0013 ZZZ= -4.5892 XYY= 4.5855 XXY= 0.0014 XXZ= 2.3231 XZZ= -4.2927 YZZ= 0.0004 YYZ= -4.6300 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3597 YYYY= -454.0205 ZZZZ= -400.8035 XXXY= -0.0032 XXXZ= -25.2429 YYYX= 0.0004 YYYZ= 0.0004 ZZZX= 1.4200 ZZZY= -0.0023 XXYY= -270.3092 XXZZ= -230.4599 YYZZ= -137.0162 XXYZ= 0.0026 YYXZ= -2.4756 ZZXY= 0.0005 N-N= 6.505334292184D+02 E-N=-2.466035414333D+03 KE= 4.958567283263D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026220 2 O -19.176831 29.026283 3 O -10.292299 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890002 7 O -10.186413 15.884512 8 O -10.180367 15.882764 9 O -10.180191 15.889177 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107166 2.296510 13 O -1.013193 2.785727 14 O -0.829085 1.400527 15 O -0.765909 1.721687 16 O -0.733696 1.473753 17 O -0.728677 1.513933 18 O -0.643759 1.895225 19 O -0.614529 1.756540 20 O -0.603988 1.457197 21 O -0.584675 1.408520 22 O -0.532373 1.336094 23 O -0.511535 1.178809 24 O -0.494177 0.996034 25 O -0.470195 1.352500 26 O -0.446713 1.573910 27 O -0.443554 1.142817 28 O -0.441052 1.573942 29 O -0.405579 1.357445 30 O -0.397903 1.212978 31 O -0.389634 1.719207 32 O -0.384146 1.292275 33 O -0.373285 1.574908 34 O -0.355255 2.366896 35 O -0.348816 1.413630 36 O -0.328580 1.796850 37 O -0.319423 1.470142 38 O -0.317079 1.391311 39 O -0.286259 1.368465 40 O -0.198005 1.279522 41 O -0.185598 1.798741 42 V -0.006983 1.479530 43 V 0.010186 1.673699 44 V 0.083784 0.940028 45 V 0.112322 0.984471 46 V 0.119130 1.770554 47 V 0.122471 1.842558 48 V 0.123160 1.000024 49 V 0.135170 1.073472 50 V 0.144244 1.535499 51 V 0.145256 1.041220 52 V 0.163938 1.653222 53 V 0.171442 1.388483 54 V 0.177648 1.367742 55 V 0.192701 1.270984 56 V 0.197766 2.353181 57 V 0.203003 1.219668 58 V 0.228868 1.314667 59 V 0.236121 1.143557 60 V 0.242718 1.412511 61 V 0.249119 1.439815 62 V 0.304391 1.683472 63 V 0.313627 1.479585 64 V 0.326617 1.752294 65 V 0.370134 2.525650 66 V 0.432160 1.929586 67 V 0.473980 1.814278 68 V 0.477975 1.842650 69 V 0.491397 1.615996 70 V 0.508302 2.036397 71 V 0.523168 2.095502 72 V 0.546529 2.522652 73 V 0.547874 1.755789 74 V 0.548668 2.108118 75 V 0.568903 2.371471 76 V 0.579347 2.171864 77 V 0.607435 2.323798 78 V 0.613353 1.950991 79 V 0.618232 1.942455 80 V 0.636310 2.358942 81 V 0.663091 2.521666 82 V 0.678636 2.532046 83 V 0.712833 2.399478 84 V 0.722926 2.418522 85 V 0.740944 2.512562 86 V 0.751904 2.579610 87 V 0.775359 2.174408 88 V 0.795752 2.393729 89 V 0.798775 2.614817 90 V 0.810693 2.533177 91 V 0.828477 2.500818 92 V 0.842087 2.285700 93 V 0.854432 2.766041 94 V 0.864507 2.706434 95 V 0.880606 2.597134 96 V 0.884453 2.489083 97 V 0.885198 2.711055 98 V 0.887092 2.868273 99 V 0.898056 2.577258 100 V 0.913838 2.700592 101 V 0.937170 2.656018 102 V 0.940298 2.589384 103 V 0.951232 2.714974 104 V 1.007934 2.256254 105 V 1.014397 2.336055 106 V 1.022960 2.836240 107 V 1.027238 2.465188 108 V 1.092085 3.076119 109 V 1.099201 2.654203 110 V 1.114151 2.823483 111 V 1.149207 2.615972 112 V 1.151850 2.999931 113 V 1.189443 2.470878 114 V 1.204060 2.548157 115 V 1.251284 2.394799 116 V 1.264397 2.522643 117 V 1.367278 2.620171 118 V 1.370445 2.851704 119 V 1.398326 2.557587 120 V 1.427077 2.655397 121 V 1.432157 2.569726 122 V 1.438580 2.643671 123 V 1.475728 2.604516 124 V 1.492052 2.727389 125 V 1.526436 2.731808 126 V 1.585304 2.729142 127 V 1.639991 2.848166 128 V 1.661084 2.867806 129 V 1.720438 2.847539 130 V 1.723415 2.956232 131 V 1.758463 2.890067 132 V 1.770895 3.084058 133 V 1.794192 3.089674 134 V 1.860015 3.080350 135 V 1.877772 3.223091 136 V 1.885344 3.369056 137 V 1.908420 3.243882 138 V 1.935613 3.247703 139 V 1.958248 3.419599 140 V 1.976515 3.549611 141 V 1.978368 3.700328 142 V 1.981019 3.550579 143 V 2.000539 3.502530 144 V 2.019369 3.666235 145 V 2.041570 3.521380 146 V 2.088895 3.490928 147 V 2.120240 3.689762 148 V 2.140818 3.517852 149 V 2.160223 3.640682 150 V 2.230105 3.505947 151 V 2.254871 3.549614 152 V 2.262026 3.557630 153 V 2.279881 3.600175 154 V 2.291947 3.680068 155 V 2.309597 3.817639 156 V 2.318547 3.601895 157 V 2.371182 3.779157 158 V 2.401511 3.844975 159 V 2.434366 3.875114 160 V 2.448090 3.771365 161 V 2.451440 3.854219 162 V 2.484074 3.927505 163 V 2.522271 3.909282 164 V 2.545388 4.007327 165 V 2.598899 4.362534 166 V 2.627408 4.427874 167 V 2.645175 4.262190 168 V 2.675691 4.223248 169 V 2.692964 4.304442 170 V 2.694418 4.369081 171 V 2.736160 4.291643 172 V 2.765926 4.303047 173 V 2.803893 4.577602 174 V 2.866862 4.485898 175 V 2.879933 4.651899 176 V 2.944567 4.768120 177 V 3.105772 4.916567 178 V 3.131192 4.838730 179 V 4.006232 10.862503 180 V 4.105761 10.794560 181 V 4.127669 10.147708 182 V 4.252018 10.394701 183 V 4.268091 10.250104 184 V 4.362068 10.479389 185 V 4.370183 10.258847 186 V 4.448572 10.340541 187 V 4.489349 10.367746 188 V 4.649665 10.705380 189 V 4.874506 11.552558 Total kinetic energy from orbitals= 4.958567283263D+02 Exact polarizability: 121.187 -0.001 96.576 -6.401 0.000 86.090 Approx polarizability: 204.010 -0.004 180.116 -8.213 -0.003 127.239 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 --- -528.8174 -6.6044 -0.0005 -0.0005 0.0005 1.2960 Low frequencies --- 12.4670 98.5194 123.2897 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5999614 5.1133854 9.0093212 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 -- -528.8173 98.5144 123.2861 Red. masses -- 6.9479 4.2689 2.4721 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4127 0.0098 10.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 2 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 6 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 7 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 8 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 12 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 13 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 14 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 15 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 16 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 17 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 18 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1426 173.0503 200.0673 Red. masses -- 4.5131 4.0375 1.8500 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4445 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 2 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 5 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 6 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 7 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 8 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 12 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 13 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 14 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 15 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 16 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 17 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 18 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2572 278.3694 369.6585 Red. masses -- 6.9583 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 2 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 5 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 6 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 7 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 8 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 0.18 0.01 0.17 11 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 12 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 13 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 14 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 15 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 16 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 17 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 18 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8315 539.4766 592.9209 Red. masses -- 4.7172 4.0280 3.8954 Frc consts -- 0.7168 0.6907 0.8069 IR Inten -- 6.5676 0.8385 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 2 6 0.11 -0.05 0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 3 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 4 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 5 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 6 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 7 1 0.02 0.10 0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 8 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 11 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 12 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 13 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 14 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 15 6 0.14 -0.04 0.20 0.21 0.14 0.00 0.04 -0.06 0.16 16 1 0.31 0.03 0.37 0.45 0.05 0.11 0.18 0.04 0.33 17 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 18 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 0.05 0.03 0.06 20 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6425 707.3981 745.7548 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8941 31.6038 1.8728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 2 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 3 6 0.02 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 5 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 -0.04 0.07 6 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 7 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 0.04 0.07 8 1 -0.14 0.11 0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 9 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 12 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 13 1 0.04 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 14 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 15 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 16 1 0.03 0.21 -0.08 0.31 0.03 0.24 0.27 0.07 0.22 17 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 18 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 19 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 23 1 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8957 811.9944 834.9192 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7278 0.0033 19.2733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 2 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 6 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 7 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 8 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 11 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 12 1 0.37 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 13 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 14 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 15 6 -0.03 0.00 -0.03 0.10 0.04 0.02 0.06 0.01 0.00 16 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 17 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 18 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1835 855.6477 875.8206 Red. masses -- 2.2457 1.4313 3.2616 Frc consts -- 0.9340 0.6174 1.4741 IR Inten -- 0.0200 0.2014 20.3531 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 2 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 5 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 6 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 7 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 8 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 12 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 13 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 14 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 15 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 16 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 17 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 18 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8060 948.6712 961.8756 Red. masses -- 2.2214 3.1668 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6133 48.4258 1.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 2 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 6 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 7 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 8 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 9 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 12 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 13 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 14 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 15 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 16 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 17 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 18 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4980 1007.0569 1012.0946 Red. masses -- 1.7863 5.4124 1.7600 Frc consts -- 0.9750 3.2340 1.0622 IR Inten -- 12.9620 19.6643 7.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 2 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 3 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 5 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 6 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 7 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 8 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 9 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 10 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 11 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 12 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 13 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 14 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 15 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 16 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 17 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 18 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 19 8 0.00 0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2423 1053.6324 1071.1423 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3043 1.3791 IR Inten -- 5.1862 5.9466 96.9906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 2 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 4 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 5 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 6 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 7 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 8 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 12 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 13 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 14 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 15 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 16 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 17 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 18 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2945 1111.4566 1158.1875 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6397 0.6252 6.9911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 2 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 5 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 6 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 7 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 8 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 9 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 12 1 0.58 0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 13 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 14 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 15 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 17 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 19 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5444 1184.7869 1206.1904 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0280 0.0044 208.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 2 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 3 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 4 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 5 1 -0.06 0.29 0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 6 1 0.02 -0.02 -0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 7 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 8 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 13 1 0.18 -0.02 -0.36 0.30 -0.05 -0.46 0.10 0.00 -0.18 14 1 0.19 0.02 -0.37 -0.29 -0.05 0.45 0.10 0.00 -0.18 15 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 16 1 -0.17 0.37 0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 17 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 18 1 -0.17 -0.38 0.16 0.16 0.36 -0.14 -0.10 -0.23 0.09 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.1028 1236.3037 1298.8971 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0630 1.0853 IR Inten -- 0.0164 22.2744 3.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 5 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 6 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 7 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 8 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 12 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 13 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 14 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2761 1318.7128 1371.3544 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9948 1.4551 IR Inten -- 0.0001 6.0249 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 2 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 5 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 6 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 7 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 8 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 12 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 15 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 17 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 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 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4424 1453.8279 1464.5492 Red. masses -- 1.5892 2.5663 1.3329 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7744 81.0490 4.2215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 2 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 -0.01 0.00 5 1 -0.01 0.24 0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 6 1 -0.07 0.16 0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 7 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 8 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 9 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 10 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 -0.10 -0.14 0.05 11 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 12 1 0.01 0.00 0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 13 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 14 1 0.21 0.05 -0.30 -0.04 0.03 0.27 0.01 0.00 0.00 15 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 16 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 0.01 0.01 17 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 18 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8139 1521.1412 1540.2809 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0239 1.3326 6.2118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 2 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 5 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 6 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 7 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 8 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 9 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 10 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 12 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 13 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 14 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 15 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 16 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 17 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 18 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 23 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5852 1583.0596 1601.7193 Red. masses -- 2.9915 1.0961 3.6476 Frc consts -- 4.2870 1.6184 5.5136 IR Inten -- 8.0809 7.1291 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 2 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 3 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 5 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 6 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 7 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 8 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.07 0.09 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 13 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 14 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 15 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 16 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 17 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 18 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4141 3020.8748 3036.3396 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5731 106.6800 72.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 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 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 6 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 7 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 8 1 -0.46 -0.22 -0.47 0.02 0.01 0.01 0.45 0.21 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 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 0.00 0.00 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 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.1703 3069.1626 3087.4291 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1575 6.0496 6.1419 IR Inten -- 86.5060 7.6600 35.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 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 0.06 -0.02 -0.01 -0.06 0.02 0.00 5 1 -0.06 -0.02 0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 6 1 0.00 0.00 0.00 0.06 -0.04 0.08 0.12 -0.07 0.14 7 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 8 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.01 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 0.00 0.00 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 0.00 0.00 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 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4873 3159.2491 3171.8821 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9189 5.7987 49.5619 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 7 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 14 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 15 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 16 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 17 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 18 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 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 -- 3185.8057 3290.9085 3307.6477 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7680 0.0858 1.5882 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 11 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 12 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 13 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.32 0.32 0.45 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 0.01 0.00 0.00 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 944.850961782.039531902.37826 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00002 Z 0.01599 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91008 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.0 (Joules/Mol) 121.69908 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.38 194.44 248.98 287.85 (Kelvin) 351.43 400.51 531.86 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.26 1208.84 1231.08 1260.11 1330.59 1364.92 1383.92 1384.82 1448.93 1456.18 1470.78 1515.94 1541.13 1575.88 1599.14 1666.37 1704.29 1704.64 1735.44 1738.19 1778.76 1868.82 1880.88 1897.33 1973.07 2019.24 2091.73 2107.16 2133.44 2188.58 2216.12 2243.89 2277.67 2304.51 4341.38 4346.36 4368.61 4404.34 4415.83 4442.12 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429581D-73 -73.366955 -168.933656 Total V=0 0.690219D+16 15.838987 36.470616 Vib (Bot) 0.909559D-87 -87.041169 -200.419698 Vib (Bot) 1 0.208382D+01 0.318860 0.734203 Vib (Bot) 2 0.165631D+01 0.219142 0.504592 Vib (Bot) 3 0.150654D+01 0.177981 0.409816 Vib (Bot) 4 0.116338D+01 0.065723 0.151332 Vib (Bot) 5 0.996616D+00 -0.001472 -0.003390 Vib (Bot) 6 0.801195D+00 -0.096262 -0.221651 Vib (Bot) 7 0.691264D+00 -0.160356 -0.369233 Vib (Bot) 8 0.492621D+00 -0.307487 -0.708015 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135129 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224760 Vib (Bot) 11 0.253669D+00 -0.595732 -1.371724 Vib (Bot) 12 0.251810D+00 -0.598927 -1.379081 Vib (V=0) 0.146141D+03 2.164773 4.984573 Vib (V=0) 1 0.264297D+01 0.422092 0.971902 Vib (V=0) 2 0.223013D+01 0.348331 0.802062 Vib (V=0) 3 0.208734D+01 0.319594 0.735893 Vib (V=0) 4 0.176628D+01 0.247059 0.568875 Vib (V=0) 5 0.161501D+01 0.208175 0.479340 Vib (V=0) 6 0.144441D+01 0.159691 0.367702 Vib (V=0) 7 0.135314D+01 0.131342 0.302427 Vib (V=0) 8 0.120191D+01 0.079871 0.183911 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640671D+06 5.806635 13.370272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004867 0.000002015 0.000002020 2 6 0.000000219 0.000000807 -0.000001176 3 6 -0.000000314 0.000000228 -0.000001672 4 6 -0.000000455 -0.000002284 0.000001603 5 1 0.000005410 0.000003351 0.000001770 6 1 0.000000533 0.000000346 0.000000707 7 1 0.000001112 -0.000001600 0.000001354 8 1 0.000000308 -0.000000746 -0.000000091 9 6 0.000001353 0.000003363 -0.000000716 10 1 -0.000000302 0.000000469 0.000000152 11 6 0.000000324 -0.000003566 0.000000342 12 1 -0.000000044 0.000000256 -0.000000624 13 1 -0.000000338 -0.000000103 0.000000584 14 1 -0.000000523 0.000000071 0.000000072 15 6 0.000000772 0.000001822 0.000000277 16 1 -0.000000247 0.000000111 0.000000317 17 6 0.000000282 -0.000003095 -0.000000354 18 1 -0.000000372 -0.000000175 0.000000544 19 8 0.000000283 -0.000001888 0.000000856 20 8 0.000001046 -0.000001652 0.000002485 21 6 -0.000000461 0.000001545 -0.000001126 22 1 -0.000000250 0.000000413 -0.000001364 23 1 -0.000003468 0.000000312 -0.000005962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005962 RMS 0.000001729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004095 RMS 0.000000850 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09284 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29673 0.30155 0.30786 0.32286 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R5 R9 D75 D73 D78 1 -0.56540 -0.56534 0.16960 -0.16959 0.14496 D82 D71 D69 R17 D31 1 -0.14496 -0.11839 0.11839 0.11435 -0.11054 Angle between quadratic step and forces= 78.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008128 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R2 2.94452 0.00000 0.00000 0.00002 0.00002 2.94454 R3 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37573 0.00000 0.00000 0.00016 0.00016 4.37589 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R9 4.37600 0.00000 0.00000 -0.00009 -0.00009 4.37590 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44164 0.00000 0.00000 -0.00049 -0.00049 4.44116 R15 4.44179 0.00000 0.00000 -0.00063 -0.00063 4.44116 R16 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R18 2.63221 0.00000 0.00000 -0.00001 -0.00001 2.63220 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66028 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A3 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A4 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A5 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A6 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A7 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63579 A8 2.01643 0.00000 0.00000 0.00000 0.00000 2.01644 A9 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A10 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A11 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A12 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A13 1.63571 0.00000 0.00000 0.00008 0.00008 1.63578 A14 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A15 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09878 A16 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A17 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72733 A18 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A19 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A23 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A26 2.15578 0.00000 0.00000 -0.00011 -0.00011 2.15568 A27 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A28 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A29 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A30 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A31 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A32 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A33 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54411 0.00000 0.00000 0.00003 0.00003 1.54413 A35 1.86555 0.00000 0.00000 0.00003 0.00003 1.86557 A36 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A37 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A38 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A41 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A42 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A43 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A44 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A45 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05536 0.00000 0.00000 0.00017 0.00017 1.05553 A54 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 A55 1.82368 0.00000 0.00000 0.00030 0.00030 1.82398 D1 -1.22218 0.00000 0.00000 -0.00001 -0.00001 -1.22219 D2 -3.01198 0.00000 0.00000 -0.00003 -0.00003 -3.01200 D3 0.56927 0.00000 0.00000 -0.00006 -0.00006 0.56921 D4 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D5 -0.83116 0.00000 0.00000 -0.00002 -0.00002 -0.83118 D6 2.75009 0.00000 0.00000 -0.00005 -0.00005 2.75004 D7 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D8 1.16602 0.00000 0.00000 -0.00002 -0.00002 1.16600 D9 -1.53592 0.00000 0.00000 -0.00005 -0.00005 -1.53597 D10 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D11 2.15989 0.00000 0.00000 0.00010 0.00010 2.15999 D12 -2.08928 0.00000 0.00000 0.00009 0.00009 -2.08919 D13 -2.16007 0.00000 0.00000 0.00007 0.00007 -2.16000 D14 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D15 2.03391 0.00000 0.00000 0.00009 0.00009 2.03401 D16 2.08910 0.00000 0.00000 0.00007 0.00007 2.08918 D17 -2.03412 0.00000 0.00000 0.00010 0.00010 -2.03402 D18 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D19 -1.77119 0.00000 0.00000 -0.00005 -0.00005 -1.77124 D20 0.42038 0.00000 0.00000 -0.00006 -0.00006 0.42032 D21 2.49230 0.00000 0.00000 -0.00006 -0.00006 2.49224 D22 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D23 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D24 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D25 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D26 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D27 1.13511 0.00000 0.00000 0.00004 0.00004 1.13514 D28 1.25618 0.00000 0.00000 0.00004 0.00004 1.25621 D29 -0.98656 0.00000 0.00000 0.00004 0.00004 -0.98652 D30 -3.02083 0.00000 0.00000 0.00003 0.00003 -3.02080 D31 -0.60095 0.00000 0.00000 0.00002 0.00002 -0.60093 D32 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D33 1.13884 0.00000 0.00000 -0.00001 -0.00001 1.13883 D34 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D35 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D36 0.09756 0.00000 0.00000 -0.00003 -0.00003 0.09754 D37 1.22222 0.00000 0.00000 -0.00003 -0.00003 1.22219 D38 -0.95858 0.00000 0.00000 -0.00006 -0.00006 -0.95864 D39 -2.95577 0.00000 0.00000 -0.00005 -0.00005 -2.95581 D40 3.01202 0.00000 0.00000 -0.00001 -0.00001 3.01200 D41 0.83122 0.00000 0.00000 -0.00004 -0.00004 0.83118 D42 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D43 -0.56914 0.00000 0.00000 -0.00006 -0.00006 -0.56920 D44 -2.74994 0.00000 0.00000 -0.00009 -0.00009 -2.75003 D45 1.53606 0.00000 0.00000 -0.00008 -0.00008 1.53598 D46 -1.13280 0.00000 0.00000 0.00006 0.00006 -1.13274 D47 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D48 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D49 3.11370 0.00000 0.00000 0.00005 0.00005 3.11376 D50 0.87096 0.00000 0.00000 0.00006 0.00006 0.87102 D51 -1.13521 0.00000 0.00000 0.00006 0.00006 -1.13514 D52 0.98646 0.00000 0.00000 0.00006 0.00006 0.98652 D53 -1.25628 0.00000 0.00000 0.00007 0.00007 -1.25622 D54 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D55 -2.78352 0.00000 0.00000 0.00002 0.00002 -2.78350 D56 0.60089 0.00000 0.00000 0.00004 0.00004 0.60092 D57 1.75999 0.00000 0.00000 -0.00006 -0.00006 1.75993 D58 -1.13879 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D59 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09753 D60 -2.99627 0.00000 0.00000 -0.00002 -0.00002 -2.99629 D61 -0.42019 0.00000 0.00000 -0.00012 -0.00012 -0.42031 D62 1.77134 0.00000 0.00000 -0.00010 -0.00010 1.77124 D63 -2.49211 0.00000 0.00000 -0.00012 -0.00012 -2.49223 D64 -0.45441 0.00000 0.00000 -0.00002 -0.00002 -0.45443 D65 1.26753 0.00000 0.00000 0.00024 0.00024 1.26777 D66 0.45433 0.00000 0.00000 0.00010 0.00010 0.45443 D67 -1.26773 0.00000 0.00000 -0.00004 -0.00004 -1.26777 D68 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D70 -2.00968 0.00000 0.00000 -0.00008 -0.00008 -2.00976 D71 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76579 D72 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D73 2.50765 0.00000 0.00000 0.00000 0.00000 2.50764 D74 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D75 -2.50769 0.00000 0.00000 0.00004 0.00004 -2.50765 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D78 -2.69560 0.00000 0.00000 -0.00019 -0.00019 -2.69580 D79 -0.09877 0.00000 0.00000 -0.00016 -0.00016 -0.09893 D80 -1.91019 0.00000 0.00000 0.00018 0.00018 -1.91000 D81 0.09871 0.00000 0.00000 0.00021 0.00021 0.09893 D82 2.69566 0.00000 0.00000 0.00014 0.00014 2.69580 D83 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D84 2.90003 0.00000 0.00000 -0.00001 -0.00001 2.90002 D85 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D88 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D89 1.92754 0.00000 0.00000 -0.00034 -0.00034 1.92720 D90 0.15810 0.00000 0.00000 0.00029 0.00029 0.15839 D91 2.24063 0.00000 0.00000 0.00029 0.00029 2.24092 D92 -1.92751 0.00000 0.00000 0.00031 0.00031 -1.92720 D93 -1.57631 0.00000 0.00000 -0.00015 -0.00015 -1.57646 D94 -0.48243 0.00000 0.00000 0.00011 0.00011 -0.48232 D95 0.48249 0.00000 0.00000 -0.00017 -0.00017 0.48232 D96 1.57637 0.00000 0.00000 0.00009 0.00009 1.57646 D97 2.59469 0.00000 0.00000 -0.00016 -0.00016 2.59452 D98 -2.59462 0.00000 0.00000 0.00010 0.00010 -2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.572063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3157 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3504 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3505 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.731 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.492 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.685 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6645 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2793 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6695 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.724 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5332 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2503 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6498 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9716 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2219 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7191 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.534 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2519 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6519 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9694 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2217 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7301 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6645 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2793 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4914 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6866 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6695 -DE/DX = 0.0 ! ! A25 A(1,5,23) 123.5191 -DE/DX = 0.0 ! ! A26 A(4,7,23) 123.5173 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4754 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8176 -DE/DX = 0.0 ! ! A29 A(2,9,20) 106.8866 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.1113 -DE/DX = 0.0 ! ! A31 A(10,9,20) 114.2777 -DE/DX = 0.0 ! ! A32 A(11,9,20) 108.9925 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8151 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4708 -DE/DX = 0.0 ! ! A35 A(3,11,19) 106.8879 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1138 -DE/DX = 0.0 ! ! A37 A(9,11,19) 108.993 -DE/DX = 0.0 ! ! A38 A(12,11,19) 114.2784 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2855 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4543 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7788 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4532 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2861 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.779 -DE/DX = 0.0 ! ! A45 A(11,19,21) 106.8835 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8831 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.888 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0589 -DE/DX = 0.0 ! ! A53 A(5,23,7) 60.4678 -DE/DX = 0.0 ! ! A54 A(5,23,21) 104.4932 -DE/DX = 0.0 ! ! A55 A(7,23,21) 104.4892 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0257 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5735 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6168 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.9259 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6219 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.5684 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3559 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8081 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -88.0015 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0043 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7525 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.707 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7626 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0058 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5347 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6969 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5463 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0058 -DE/DX = 0.0 ! ! D19 D(2,1,5,23) -101.4815 -DE/DX = 0.0 ! ! D20 D(4,1,5,23) 24.0858 -DE/DX = 0.0 ! ! D21 D(6,1,5,23) 142.798 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.6021 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8989 -DE/DX = 0.0 ! ! D24 D(1,2,9,20) -51.6564 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9089 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.408 -DE/DX = 0.0 ! ! D27 D(14,2,9,20) 65.0368 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.9736 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5255 -DE/DX = 0.0 ! ! D30 D(17,2,9,20) -173.0807 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.432 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4821 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.2507 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.8352 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6758 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.59 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.028 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9225 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3531 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5758 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6253 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.8053 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.6093 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5598 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 88.0096 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9047 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.5957 -DE/DX = 0.0 ! ! D48 D(4,3,11,19) 51.6506 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.4021 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.9025 -DE/DX = 0.0 ! ! D51 D(13,3,11,19) -65.0426 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5199 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9797 -DE/DX = 0.0 ! ! D54 D(15,3,11,19) 173.0752 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.484 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.4284 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.84 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.2476 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5862 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.6738 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -24.075 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 101.4906 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) -142.7873 -DE/DX = 0.0 ! ! D64 D(1,5,23,7) -26.036 -DE/DX = 0.0 ! ! D65 D(1,5,23,21) 72.624 -DE/DX = 0.0 ! ! D66 D(4,7,23,5) 26.031 -DE/DX = 0.0 ! ! D67 D(4,7,23,21) -72.6357 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0025 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.172 -DE/DX = 0.0 ! ! D70 D(2,9,11,19) -115.146 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.1739 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -0.0044 -DE/DX = 0.0 ! ! D73 D(10,9,11,19) 143.6776 -DE/DX = 0.0 ! ! D74 D(20,9,11,3) 115.1505 -DE/DX = 0.0 ! ! D75 D(20,9,11,12) -143.68 -DE/DX = 0.0 ! ! D76 D(20,9,11,19) 0.002 -DE/DX = 0.0 ! ! D77 D(2,9,20,21) 109.4443 -DE/DX = 0.0 ! ! D78 D(10,9,20,21) -154.4466 -DE/DX = 0.0 ! ! D79 D(11,9,20,21) -5.6591 -DE/DX = 0.0 ! ! D80 D(3,11,19,21) -109.4456 -DE/DX = 0.0 ! ! D81 D(9,11,19,21) 5.6559 -DE/DX = 0.0 ! ! D82 D(12,11,19,21) 154.4497 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0012 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.1594 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.1588 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D87 D(11,19,21,20) -9.0575 -DE/DX = 0.0 ! ! D88 D(11,19,21,22) -128.3775 -DE/DX = 0.0 ! ! D89 D(11,19,21,23) 110.4398 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0587 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3785 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4383 -DE/DX = 0.0 ! ! D93 D(19,21,23,5) -90.316 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) -27.6411 -DE/DX = 0.0 ! ! D95 D(20,21,23,5) 27.6444 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) 90.3192 -DE/DX = 0.0 ! ! D97 D(22,21,23,5) 148.6646 -DE/DX = 0.0 ! ! 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0.00000347,-0.00000031,0.00000596|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 9 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 11:32:48 2018.