Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cy cloaddition\Endo TS\trying to get chk files to work\ENDO_TS_OPT_DFT_MODRED2_chkt rial.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=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=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.39769 0.77903 -0.57956 C -1.31104 1.36539 0.29843 C -0.93408 0.70108 1.46121 C -0.93407 -0.70202 1.4608 C -1.31065 -1.36578 0.29752 C -2.39709 -0.77923 -0.58058 H -0.42823 1.24054 2.25742 H -1.15821 2.44007 0.23257 H -3.35723 1.14139 -0.18761 H -2.32479 1.17574 -1.59768 H -0.42832 -1.24192 2.25678 H -1.15777 -2.44044 0.23143 H -2.32296 -1.17455 -1.59916 H -3.35671 -1.14287 -0.19004 C 0.38191 -0.69715 -1.05584 C 0.38167 0.6968 -1.05621 H 0.00586 -1.34336 -1.83751 H 0.00502 1.34267 -1.83787 O 2.06983 0.00046 0.37764 C 1.50824 1.14211 -0.20686 O 1.9361 2.24279 0.01576 C 1.50895 -1.14149 -0.20648 O 1.93737 -2.24196 0.01624 Add virtual bond connecting atoms C15 and C5 Dist= 4.29D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H13 Dist= 4.44D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.44D+00. The following ModRedundant input section has been read: B 2 16 D B 5 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.5583 estimate D2E/DX2 ! ! R3 R(1,9) 1.098 estimate D2E/DX2 ! ! R4 R(1,10) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.3912 estimate D2E/DX2 ! ! R6 R(2,8) 1.0875 estimate D2E/DX2 ! ! R7 R(2,16) 2.2688 calc D2E/DXDY, step= 0.0026 ! ! R8 R(3,4) 1.4031 estimate D2E/DX2 ! ! R9 R(3,7) 1.0867 estimate D2E/DX2 ! ! R10 R(4,5) 1.3913 estimate D2E/DX2 ! ! R11 R(4,11) 1.0867 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.0875 estimate D2E/DX2 ! ! R14 R(5,15) 2.2679 calc D2E/DXDY, step= 0.0026 ! ! R15 R(6,13) 1.0951 estimate D2E/DX2 ! ! R16 R(6,14) 1.098 estimate D2E/DX2 ! ! R17 R(10,18) 2.3481 estimate D2E/DX2 ! ! R18 R(13,17) 2.3471 estimate D2E/DX2 ! ! R19 R(15,16) 1.3939 estimate D2E/DX2 ! ! R20 R(15,17) 1.0817 estimate D2E/DX2 ! ! R21 R(15,22) 1.4796 estimate D2E/DX2 ! ! R22 R(16,18) 1.0817 estimate D2E/DX2 ! ! R23 R(16,20) 1.4795 estimate D2E/DX2 ! ! R24 R(19,20) 1.4001 estimate D2E/DX2 ! ! R25 R(19,22) 1.3999 estimate D2E/DX2 ! ! R26 R(20,21) 1.2017 estimate D2E/DX2 ! ! R27 R(22,23) 1.2017 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.7754 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.9891 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.5365 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.3042 estimate D2E/DX2 ! ! A5 A(6,1,10) 111.2002 estimate D2E/DX2 ! ! A6 A(9,1,10) 105.6935 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.596 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.6259 estimate D2E/DX2 ! ! A9 A(1,2,16) 94.3045 estimate D2E/DX2 ! ! A10 A(3,2,8) 118.974 estimate D2E/DX2 ! ! A11 A(3,2,16) 98.9842 estimate D2E/DX2 ! ! A12 A(8,2,16) 98.6391 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.5068 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0986 estimate D2E/DX2 ! ! A15 A(4,3,7) 119.7779 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.5116 estimate D2E/DX2 ! ! A17 A(3,4,11) 119.7774 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.0922 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.6035 estimate D2E/DX2 ! ! A20 A(4,5,12) 118.9618 estimate D2E/DX2 ! ! A21 A(4,5,15) 98.9916 estimate D2E/DX2 ! ! A22 A(6,5,12) 116.626 estimate D2E/DX2 ! ! A23 A(6,5,15) 94.3111 estimate D2E/DX2 ! ! A24 A(12,5,15) 98.6361 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.7704 estimate D2E/DX2 ! ! A26 A(1,6,13) 111.1994 estimate D2E/DX2 ! ! A27 A(1,6,14) 109.3061 estimate D2E/DX2 ! ! A28 A(5,6,13) 110.5345 estimate D2E/DX2 ! ! A29 A(5,6,14) 106.9988 estimate D2E/DX2 ! ! A30 A(13,6,14) 105.6902 estimate D2E/DX2 ! ! A31 A(1,10,18) 100.7725 estimate D2E/DX2 ! ! A32 A(6,13,17) 100.8123 estimate D2E/DX2 ! ! A33 A(5,15,16) 107.1487 estimate D2E/DX2 ! ! A34 A(5,15,17) 89.7504 estimate D2E/DX2 ! ! A35 A(5,15,22) 97.8963 estimate D2E/DX2 ! ! A36 A(16,15,17) 126.6677 estimate D2E/DX2 ! ! A37 A(16,15,22) 107.4937 estimate D2E/DX2 ! ! A38 A(17,15,22) 120.0171 estimate D2E/DX2 ! ! A39 A(2,16,15) 107.1372 estimate D2E/DX2 ! ! A40 A(2,16,18) 89.7542 estimate D2E/DX2 ! ! A41 A(2,16,20) 97.8536 estimate D2E/DX2 ! ! A42 A(15,16,18) 126.681 estimate D2E/DX2 ! ! A43 A(15,16,20) 107.5002 estimate D2E/DX2 ! ! A44 A(18,16,20) 120.0191 estimate D2E/DX2 ! ! A45 A(13,17,15) 103.2146 estimate D2E/DX2 ! ! A46 A(10,18,16) 103.246 estimate D2E/DX2 ! ! A47 A(20,19,22) 109.2838 estimate D2E/DX2 ! ! A48 A(16,20,19) 107.4368 estimate D2E/DX2 ! ! A49 A(16,20,21) 130.7794 estimate D2E/DX2 ! ! A50 A(19,20,21) 121.782 estimate D2E/DX2 ! ! A51 A(15,22,19) 107.4417 estimate D2E/DX2 ! ! A52 A(15,22,23) 130.7654 estimate D2E/DX2 ! ! A53 A(19,22,23) 121.791 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -33.5387 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 171.2401 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 69.338 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 86.6715 estimate D2E/DX2 ! ! D5 D(9,1,2,8) -68.5497 estimate D2E/DX2 ! ! D6 D(9,1,2,16) -170.4518 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -158.716 estimate D2E/DX2 ! ! D8 D(10,1,2,8) 46.0628 estimate D2E/DX2 ! ! D9 D(10,1,2,16) -55.8392 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.045 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -124.7638 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 118.9265 estimate D2E/DX2 ! ! D13 D(9,1,6,5) -118.8262 estimate D2E/DX2 ! ! D14 D(9,1,6,13) 116.365 estimate D2E/DX2 ! ! D15 D(9,1,6,14) 0.0553 estimate D2E/DX2 ! ! D16 D(10,1,6,5) 124.8609 estimate D2E/DX2 ! ! D17 D(10,1,6,13) 0.052 estimate D2E/DX2 ! ! D18 D(10,1,6,14) -116.2576 estimate D2E/DX2 ! ! D19 D(2,1,10,18) 35.874 estimate D2E/DX2 ! ! D20 D(6,1,10,18) -90.1909 estimate D2E/DX2 ! ! D21 D(9,1,10,18) 151.3005 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 35.394 estimate D2E/DX2 ! ! D23 D(1,2,3,7) -159.1281 estimate D2E/DX2 ! ! D24 D(8,2,3,4) -169.9639 estimate D2E/DX2 ! ! D25 D(8,2,3,7) -4.486 estimate D2E/DX2 ! ! D26 D(16,2,3,4) -64.8122 estimate D2E/DX2 ! ! D27 D(16,2,3,7) 100.6657 estimate D2E/DX2 ! ! D28 D(1,2,16,15) -64.5918 estimate D2E/DX2 ! ! D29 D(1,2,16,18) 64.0021 estimate D2E/DX2 ! ! D30 D(1,2,16,20) -175.7039 estimate D2E/DX2 ! ! D31 D(3,2,16,15) 56.2941 estimate D2E/DX2 ! ! D32 D(3,2,16,18) -175.112 estimate D2E/DX2 ! ! D33 D(3,2,16,20) -54.8179 estimate D2E/DX2 ! ! D34 D(8,2,16,15) 177.6317 estimate D2E/DX2 ! ! D35 D(8,2,16,18) -53.7745 estimate D2E/DX2 ! ! D36 D(8,2,16,20) 66.5196 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 0.0182 estimate D2E/DX2 ! ! D38 D(2,3,4,11) 165.5338 estimate D2E/DX2 ! ! D39 D(7,3,4,5) -165.5074 estimate D2E/DX2 ! ! D40 D(7,3,4,11) 0.0082 estimate D2E/DX2 ! ! D41 D(3,4,5,6) -35.3987 estimate D2E/DX2 ! ! D42 D(3,4,5,12) 169.9706 estimate D2E/DX2 ! ! D43 D(3,4,5,15) 64.8217 estimate D2E/DX2 ! ! D44 D(11,4,5,6) 159.1326 estimate D2E/DX2 ! ! D45 D(11,4,5,12) 4.5019 estimate D2E/DX2 ! ! D46 D(11,4,5,15) -100.647 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 33.4734 estimate D2E/DX2 ! ! D48 D(4,5,6,13) 158.6443 estimate D2E/DX2 ! ! D49 D(4,5,6,14) -86.7426 estimate D2E/DX2 ! ! D50 D(12,5,6,1) -171.3196 estimate D2E/DX2 ! ! D51 D(12,5,6,13) -46.1487 estimate D2E/DX2 ! ! D52 D(12,5,6,14) 68.4644 estimate D2E/DX2 ! ! D53 D(15,5,6,1) -69.4174 estimate D2E/DX2 ! ! D54 D(15,5,6,13) 55.7534 estimate D2E/DX2 ! ! D55 D(15,5,6,14) 170.3665 estimate D2E/DX2 ! ! D56 D(4,5,15,16) -56.3548 estimate D2E/DX2 ! ! D57 D(4,5,15,17) 175.0643 estimate D2E/DX2 ! ! D58 D(4,5,15,22) 54.7697 estimate D2E/DX2 ! ! D59 D(6,5,15,16) 64.5417 estimate D2E/DX2 ! ! D60 D(6,5,15,17) -64.0391 estimate D2E/DX2 ! ! D61 D(6,5,15,22) 175.6662 estimate D2E/DX2 ! ! D62 D(12,5,15,16) -177.6808 estimate D2E/DX2 ! ! D63 D(12,5,15,17) 53.7384 estimate D2E/DX2 ! ! D64 D(12,5,15,22) -66.5563 estimate D2E/DX2 ! ! D65 D(1,6,13,17) 90.2839 estimate D2E/DX2 ! ! D66 D(5,6,13,17) -35.7725 estimate D2E/DX2 ! ! D67 D(14,6,13,17) -151.2076 estimate D2E/DX2 ! ! D68 D(1,10,18,16) 18.3173 estimate D2E/DX2 ! ! D69 D(6,13,17,15) -18.4382 estimate D2E/DX2 ! ! D70 D(5,15,16,2) 0.0347 estimate D2E/DX2 ! ! D71 D(5,15,16,18) -102.9141 estimate D2E/DX2 ! ! D72 D(5,15,16,20) 104.3439 estimate D2E/DX2 ! ! D73 D(17,15,16,2) 102.9816 estimate D2E/DX2 ! ! D74 D(17,15,16,18) 0.0328 estimate D2E/DX2 ! ! D75 D(17,15,16,20) -152.7092 estimate D2E/DX2 ! ! D76 D(22,15,16,2) -104.3244 estimate D2E/DX2 ! ! D77 D(22,15,16,18) 152.7267 estimate D2E/DX2 ! ! D78 D(22,15,16,20) -0.0152 estimate D2E/DX2 ! ! D79 D(5,15,17,13) 36.8604 estimate D2E/DX2 ! ! D80 D(16,15,17,13) -74.5075 estimate D2E/DX2 ! ! D81 D(22,15,17,13) 135.8436 estimate D2E/DX2 ! ! D82 D(5,15,22,19) -105.2983 estimate D2E/DX2 ! ! D83 D(5,15,22,23) 74.2041 estimate D2E/DX2 ! ! D84 D(16,15,22,19) 5.5457 estimate D2E/DX2 ! ! D85 D(16,15,22,23) -174.9519 estimate D2E/DX2 ! ! D86 D(17,15,22,19) 160.3975 estimate D2E/DX2 ! ! D87 D(17,15,22,23) -20.1001 estimate D2E/DX2 ! ! D88 D(2,16,18,10) -36.7998 estimate D2E/DX2 ! ! D89 D(15,16,18,10) 74.5602 estimate D2E/DX2 ! ! D90 D(20,16,18,10) -135.736 estimate D2E/DX2 ! ! D91 D(2,16,20,19) 105.2971 estimate D2E/DX2 ! ! D92 D(2,16,20,21) -74.2088 estimate D2E/DX2 ! ! D93 D(15,16,20,19) -5.5195 estimate D2E/DX2 ! ! D94 D(15,16,20,21) 174.9746 estimate D2E/DX2 ! ! D95 D(18,16,20,19) -160.419 estimate D2E/DX2 ! ! D96 D(18,16,20,21) 20.0751 estimate D2E/DX2 ! ! D97 D(22,19,20,16) 9.1381 estimate D2E/DX2 ! ! D98 D(22,19,20,21) -171.302 estimate D2E/DX2 ! ! D99 D(20,19,22,15) -9.1476 estimate D2E/DX2 ! ! D100 D(20,19,22,23) 171.2958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.397692 0.779026 -0.579558 2 6 0 -1.311041 1.365390 0.298426 3 6 0 -0.934075 0.701080 1.461207 4 6 0 -0.934066 -0.702015 1.460799 5 6 0 -1.310651 -1.365779 0.297523 6 6 0 -2.397094 -0.779228 -0.580575 7 1 0 -0.428227 1.240535 2.257421 8 1 0 -1.158208 2.440066 0.232572 9 1 0 -3.357231 1.141388 -0.187611 10 1 0 -2.324785 1.175741 -1.597677 11 1 0 -0.428321 -1.241919 2.256777 12 1 0 -1.157767 -2.440440 0.231433 13 1 0 -2.322957 -1.174545 -1.599158 14 1 0 -3.356713 -1.142869 -0.190036 15 6 0 0.381909 -0.697149 -1.055845 16 6 0 0.381673 0.696800 -1.056213 17 1 0 0.005858 -1.343361 -1.837510 18 1 0 0.005023 1.342671 -1.837865 19 8 0 2.069825 0.000457 0.377637 20 6 0 1.508238 1.142108 -0.206859 21 8 0 1.936100 2.242790 0.015763 22 6 0 1.508954 -1.141492 -0.206476 23 8 0 1.937374 -2.241962 0.016236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515087 0.000000 3 C 2.512563 1.391212 0.000000 4 C 2.915260 2.401538 1.403095 0.000000 5 C 2.559515 2.731169 2.401640 1.391262 0.000000 6 C 1.558254 2.559598 2.915581 2.512692 1.515076 7 H 3.484284 2.152350 1.086670 2.159625 3.378275 8 H 2.225967 1.087485 2.140993 3.381043 3.809451 9 H 1.098018 2.115018 2.963808 3.462242 3.272573 10 H 1.095109 2.158437 3.393545 3.848940 3.328600 11 H 4.000930 3.378223 2.159621 1.086672 2.152330 12 H 3.544021 3.809504 3.381055 2.140912 1.087491 13 H 2.204906 3.328073 3.848740 3.393470 2.158410 14 H 2.182918 3.273337 3.463514 2.964596 2.115129 15 C 3.183100 2.992356 3.165819 2.839949 2.267913 16 C 2.821140 2.268775 2.840531 3.165944 2.991788 17 H 3.444419 3.692395 3.993087 3.489072 2.508399 18 H 2.770211 2.509239 3.489616 3.992970 3.691420 19 O 4.634771 3.646858 3.269314 3.269567 3.647004 20 C 3.940434 2.872891 2.990291 3.485215 3.806578 21 O 4.612891 3.375449 3.564279 4.358653 4.862361 22 C 4.369149 3.806804 3.484914 2.990199 2.873063 23 O 5.317343 4.862594 4.358286 3.564178 3.375868 6 7 8 9 10 6 C 0.000000 7 H 4.001262 0.000000 8 H 3.543995 2.464094 0.000000 9 H 2.182899 3.816684 2.588208 0.000000 10 H 2.204910 4.296849 2.511818 1.747973 0.000000 11 H 3.484353 2.482454 4.264640 4.498188 4.929348 12 H 2.225964 4.264555 4.880506 4.224066 4.217148 13 H 1.095118 4.929078 4.216312 2.902711 2.350287 14 H 1.098009 4.499632 4.224860 2.284258 2.902117 15 C 2.820545 3.922840 3.724795 4.256197 3.335789 16 C 3.182206 3.454237 2.659168 3.864134 2.801336 17 H 2.769893 4.861420 4.467058 4.495165 3.440246 18 H 3.442877 4.119406 2.616121 3.750814 2.348097 19 O 4.634592 3.363279 4.048819 5.574421 4.959411 20 C 4.368388 3.135644 2.997954 4.865507 4.077692 21 O 5.316463 3.408752 3.108161 5.410527 4.679415 22 C 3.940609 3.936688 4.487101 5.375096 4.690689 23 O 4.613392 4.769357 5.617011 6.286609 5.696614 11 12 13 14 15 11 H 0.000000 12 H 2.463851 0.000000 13 H 4.296792 2.512214 0.000000 14 H 3.817353 2.587796 1.747936 0.000000 15 C 3.453507 2.658336 2.799892 3.863365 0.000000 16 C 3.923089 3.724269 3.333428 4.255605 1.393949 17 H 4.118493 2.614982 2.347060 3.749834 1.081667 18 H 4.861480 4.466095 3.436982 4.493831 2.216859 19 O 3.363837 4.049284 4.958314 5.574653 2.321763 20 C 3.937429 4.487130 4.688649 5.374863 2.317814 21 O 4.770307 5.617043 5.694358 6.286407 3.493865 22 C 3.135400 2.998405 4.077278 4.865695 1.479560 23 O 3.408317 3.108955 4.679668 5.410907 2.440343 16 17 18 19 20 16 C 0.000000 17 H 2.216736 0.000000 18 H 1.081663 2.686032 0.000000 19 O 2.321783 3.312504 3.312611 0.000000 20 C 1.479476 3.330724 2.227120 1.400137 0.000000 21 O 2.440381 4.474476 2.824041 2.275279 1.201718 22 C 2.317786 2.227178 3.330811 1.399933 2.283600 23 O 3.493805 2.823936 4.474513 2.275214 3.418459 21 22 23 21 O 0.000000 22 C 3.418363 0.000000 23 O 4.484752 1.201740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397692 0.779026 -0.579558 2 6 0 -1.311041 1.365390 0.298426 3 6 0 -0.934075 0.701080 1.461207 4 6 0 -0.934066 -0.702015 1.460799 5 6 0 -1.310651 -1.365779 0.297523 6 6 0 -2.397094 -0.779228 -0.580575 7 1 0 -0.428227 1.240535 2.257421 8 1 0 -1.158208 2.440066 0.232572 9 1 0 -3.357231 1.141388 -0.187611 10 1 0 -2.324785 1.175741 -1.597677 11 1 0 -0.428321 -1.241919 2.256777 12 1 0 -1.157767 -2.440440 0.231433 13 1 0 -2.322957 -1.174545 -1.599158 14 1 0 -3.356713 -1.142869 -0.190036 15 6 0 0.381909 -0.697149 -1.055845 16 6 0 0.381673 0.696800 -1.056213 17 1 0 0.005858 -1.343361 -1.837510 18 1 0 0.005023 1.342671 -1.837865 19 8 0 2.069825 0.000457 0.377637 20 6 0 1.508238 1.142108 -0.206859 21 8 0 1.936100 2.242790 0.015763 22 6 0 1.508954 -1.141492 -0.206476 23 8 0 1.937374 -2.241962 0.016236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240446 0.8477256 0.6467029 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3647427208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396755 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12095 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35777 -0.34490 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16667 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44300 0.45559 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54084 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56250 0.57122 0.59322 0.61789 Alpha virt. eigenvalues -- 0.62011 0.63278 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71691 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81830 0.82095 0.82295 Alpha virt. eigenvalues -- 0.82948 0.83577 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86574 0.87610 0.89303 0.90773 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97257 0.99762 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04432 1.07563 1.07801 1.08164 Alpha virt. eigenvalues -- 1.14941 1.15945 1.18250 1.19677 1.23768 Alpha virt. eigenvalues -- 1.24275 1.31790 1.35064 1.35629 1.37411 Alpha virt. eigenvalues -- 1.38501 1.40381 1.43686 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50206 1.51623 1.52382 1.61583 1.63368 Alpha virt. eigenvalues -- 1.69143 1.71427 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79644 1.80456 1.82034 Alpha virt. eigenvalues -- 1.82442 1.84875 1.85991 1.86527 1.89841 Alpha virt. eigenvalues -- 1.92884 1.95314 1.96030 1.98632 2.01077 Alpha virt. eigenvalues -- 2.04058 2.05343 2.07177 2.08686 2.08813 Alpha virt. eigenvalues -- 2.13514 2.14459 2.22481 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29472 2.29539 2.31462 2.37115 Alpha virt. eigenvalues -- 2.37560 2.38761 2.41450 2.42273 2.46732 Alpha virt. eigenvalues -- 2.52141 2.57990 2.58156 2.62348 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67077 2.67367 2.69210 2.69762 Alpha virt. eigenvalues -- 2.72638 2.81355 2.83416 2.89749 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03254 3.08486 3.14581 3.23702 Alpha virt. eigenvalues -- 4.03889 4.09578 4.10950 4.17761 4.30267 Alpha virt. eigenvalues -- 4.34167 4.40755 4.41728 4.50919 4.54854 Alpha virt. eigenvalues -- 4.55464 4.74084 4.93951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061491 0.372825 -0.031229 -0.028365 -0.031957 0.327556 2 C 0.372825 4.989191 0.546471 -0.042803 -0.021653 -0.031946 3 C -0.031229 0.546471 4.895952 0.512284 -0.042795 -0.028371 4 C -0.028365 -0.042803 0.512284 4.895993 0.546448 -0.031222 5 C -0.031957 -0.021653 -0.042795 0.546448 4.989232 0.372809 6 C 0.327556 -0.031946 -0.028371 -0.031222 0.372809 5.061529 7 H 0.005056 -0.047017 0.372198 -0.045389 0.005499 -0.000086 8 H -0.045639 0.364726 -0.038223 0.006671 0.000227 0.004710 9 H 0.375137 -0.035614 -0.005815 0.001671 0.001678 -0.032130 10 H 0.364456 -0.033825 0.003596 0.000742 0.001404 -0.029467 11 H -0.000087 0.005501 -0.045388 0.372193 -0.047015 0.005056 12 H 0.004711 0.000227 0.006671 -0.038224 0.364727 -0.045639 13 H -0.029469 0.001397 0.000743 0.003593 -0.033850 0.364437 14 H -0.032121 0.001685 0.001665 -0.005799 -0.035584 0.375139 15 C -0.010356 -0.018677 -0.030009 -0.003752 0.100725 -0.012772 16 C -0.012729 0.100618 -0.003720 -0.030028 -0.018717 -0.010370 17 H -0.000388 0.000944 0.000618 0.000292 -0.009904 -0.003151 18 H -0.003132 -0.009870 0.000291 0.000617 0.000943 -0.000389 19 O -0.000007 -0.002028 0.003591 0.003587 -0.002024 -0.000007 20 C 0.000739 -0.005482 -0.002565 -0.000911 0.000234 0.000133 21 O 0.000089 -0.002602 -0.002276 0.000145 0.000023 0.000000 22 C 0.000133 0.000235 -0.000912 -0.002569 -0.005518 0.000745 23 O 0.000000 0.000023 0.000144 -0.002275 -0.002593 0.000089 7 8 9 10 11 12 1 C 0.005056 -0.045639 0.375137 0.364456 -0.000087 0.004711 2 C -0.047017 0.364726 -0.035614 -0.033825 0.005501 0.000227 3 C 0.372198 -0.038223 -0.005815 0.003596 -0.045388 0.006671 4 C -0.045389 0.006671 0.001671 0.000742 0.372193 -0.038224 5 C 0.005499 0.000227 0.001678 0.001404 -0.047015 0.364727 6 C -0.000086 0.004710 -0.032130 -0.029467 0.005056 -0.045639 7 H 0.557655 -0.006574 -0.000088 -0.000151 -0.006170 -0.000121 8 H -0.006574 0.559446 -0.000714 -0.001306 -0.000121 -0.000004 9 H -0.000088 -0.000714 0.570722 -0.037919 -0.000002 -0.000094 10 H -0.000151 -0.001306 -0.037919 0.587004 0.000012 -0.000142 11 H -0.006170 -0.000121 -0.000002 0.000012 0.557660 -0.006576 12 H -0.000121 -0.000004 -0.000094 -0.000142 -0.006576 0.559483 13 H 0.000013 -0.000143 0.004236 -0.009550 -0.000151 -0.001295 14 H -0.000002 -0.000094 -0.011442 0.004229 -0.000088 -0.000722 15 C -0.000076 0.001414 0.000187 0.001197 0.000663 -0.013652 16 C 0.000666 -0.013635 0.002100 -0.005200 -0.000076 0.001419 17 H 0.000007 -0.000042 0.000014 -0.000242 -0.000073 -0.000244 18 H -0.000073 -0.000240 0.000061 0.004552 0.000007 -0.000042 19 O -0.000305 0.000071 0.000000 0.000000 -0.000306 0.000070 20 C 0.001549 -0.000206 -0.000028 0.000255 -0.000066 -0.000021 21 O 0.000299 0.002782 -0.000001 0.000004 0.000002 0.000000 22 C -0.000066 -0.000021 0.000002 -0.000019 0.001552 -0.000208 23 O 0.000002 0.000000 0.000000 0.000000 0.000300 0.002776 13 14 15 16 17 18 1 C -0.029469 -0.032121 -0.010356 -0.012729 -0.000388 -0.003132 2 C 0.001397 0.001685 -0.018677 0.100618 0.000944 -0.009870 3 C 0.000743 0.001665 -0.030009 -0.003720 0.000618 0.000291 4 C 0.003593 -0.005799 -0.003752 -0.030028 0.000292 0.000617 5 C -0.033850 -0.035584 0.100725 -0.018717 -0.009904 0.000943 6 C 0.364437 0.375139 -0.012772 -0.010370 -0.003151 -0.000389 7 H 0.000013 -0.000002 -0.000076 0.000666 0.000007 -0.000073 8 H -0.000143 -0.000094 0.001414 -0.013635 -0.000042 -0.000240 9 H 0.004236 -0.011442 0.000187 0.002100 0.000014 0.000061 10 H -0.009550 0.004229 0.001197 -0.005200 -0.000242 0.004552 11 H -0.000151 -0.000088 0.000663 -0.000076 -0.000073 0.000007 12 H -0.001295 -0.000722 -0.013652 0.001419 -0.000244 -0.000042 13 H 0.587068 -0.037928 -0.005216 0.001202 0.004565 -0.000243 14 H -0.037928 0.570692 0.002103 0.000187 0.000061 0.000014 15 C -0.005216 0.002103 5.397218 0.368483 0.356123 -0.030380 16 C 0.001202 0.000187 0.368483 5.396996 -0.030382 0.356134 17 H 0.004565 0.000061 0.356123 -0.030382 0.527674 -0.002603 18 H -0.000243 0.000014 -0.030380 0.356134 -0.002603 0.527681 19 O 0.000000 0.000000 -0.099417 -0.099408 0.002654 0.002655 20 C -0.000019 0.000002 -0.030437 0.325462 0.003711 -0.026626 21 O 0.000000 0.000000 0.003664 -0.074182 -0.000034 0.000417 22 C 0.000256 -0.000028 0.325337 -0.030438 -0.026613 0.003713 23 O 0.000004 -0.000001 -0.074194 0.003665 0.000419 -0.000034 19 20 21 22 23 1 C -0.000007 0.000739 0.000089 0.000133 0.000000 2 C -0.002028 -0.005482 -0.002602 0.000235 0.000023 3 C 0.003591 -0.002565 -0.002276 -0.000912 0.000144 4 C 0.003587 -0.000911 0.000145 -0.002569 -0.002275 5 C -0.002024 0.000234 0.000023 -0.005518 -0.002593 6 C -0.000007 0.000133 0.000000 0.000745 0.000089 7 H -0.000305 0.001549 0.000299 -0.000066 0.000002 8 H 0.000071 -0.000206 0.002782 -0.000021 0.000000 9 H 0.000000 -0.000028 -0.000001 0.000002 0.000000 10 H 0.000000 0.000255 0.000004 -0.000019 0.000000 11 H -0.000306 -0.000066 0.000002 0.001552 0.000300 12 H 0.000070 -0.000021 0.000000 -0.000208 0.002776 13 H 0.000000 -0.000019 0.000000 0.000256 0.000004 14 H 0.000000 0.000002 0.000000 -0.000028 -0.000001 15 C -0.099417 -0.030437 0.003664 0.325337 -0.074194 16 C -0.099408 0.325462 -0.074182 -0.030438 0.003665 17 H 0.002654 0.003711 -0.000034 -0.026613 0.000419 18 H 0.002655 -0.026626 0.000417 0.003713 -0.000034 19 O 8.360649 0.215516 -0.065073 0.215607 -0.065073 20 C 0.215516 4.305728 0.610144 -0.025556 0.000059 21 O -0.065073 0.610144 7.984596 0.000058 -0.000027 22 C 0.215607 -0.025556 0.000058 4.305775 0.610123 23 O -0.065073 0.000059 -0.000027 0.610123 7.984633 Mulliken charges: 1 1 C -0.286718 2 C -0.132324 3 C -0.112920 4 C -0.112898 5 C -0.132340 6 C -0.286652 7 H 0.163176 8 H 0.166916 9 H 0.168040 10 H 0.150369 11 H 0.163173 12 H 0.166901 13 H 0.150350 14 H 0.168033 15 C -0.228176 16 C -0.228045 17 H 0.176592 18 H 0.176547 19 O -0.470752 20 C 0.628382 21 O -0.458026 22 C 0.628411 23 O -0.458039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031692 2 C 0.034592 3 C 0.050256 4 C 0.050274 5 C 0.034561 6 C 0.031731 15 C -0.051584 16 C -0.051498 19 O -0.470752 20 C 0.628382 21 O -0.458026 22 C 0.628411 23 O -0.458039 Electronic spatial extent (au): = 1919.9359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9139 Y= -0.0014 Z= -1.5518 Tot= 6.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1744 YY= -82.0841 ZZ= -69.1604 XY= 0.0010 XZ= -0.6980 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7014 YY= -4.6111 ZZ= 8.3126 XY= 0.0010 XZ= -0.6980 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7842 YYY= -0.0159 ZZZ= 1.7546 XYY= -27.6179 XXY= 0.0142 XXZ= -9.5782 XZZ= 7.9232 YZZ= 0.0016 YYZ= -1.0060 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7614 YYYY= -846.9466 ZZZZ= -371.7374 XXXY= 0.0462 XXXZ= -3.5589 YYYX= -0.0121 YYYZ= 0.0086 ZZZX= 14.3610 ZZZY= -0.0059 XXYY= -393.4702 XXZZ= -282.7966 YYZZ= -183.2101 XXYZ= 0.0076 YYXZ= 1.2203 ZZXY= -0.0072 N-N= 8.133647427208D+02 E-N=-3.054100573942D+03 KE= 6.071004891606D+02 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 0.000008057 -0.000001517 -0.000004550 2 6 -0.000013466 -0.000012681 -0.000020477 3 6 -0.000004380 -0.000020236 0.000003116 4 6 -0.000008812 0.000011542 0.000009498 5 6 0.000010118 0.000001003 0.000004107 6 6 0.000003953 0.000011749 -0.000009505 7 1 -0.000004510 0.000001496 -0.000002073 8 1 -0.000002286 0.000001208 0.000004004 9 1 -0.000003432 -0.000001425 -0.000015052 10 1 0.000004709 -0.000000430 -0.000008730 11 1 -0.000004538 0.000000204 -0.000002007 12 1 -0.000009090 -0.000000107 -0.000004482 13 1 0.000001358 -0.000001625 -0.000005572 14 1 -0.000002019 0.000003316 -0.000007140 15 6 0.000020835 -0.000006017 -0.000006677 16 6 0.000008636 0.000031582 0.000021208 17 1 0.000009745 -0.000003054 0.000003403 18 1 0.000002666 -0.000003844 0.000001816 19 8 -0.000011973 0.000031829 0.000011101 20 6 0.000012637 -0.000027352 0.000017868 21 8 0.000001478 0.000012994 0.000001467 22 6 -0.000021633 -0.000029470 0.000000202 23 8 0.000001947 0.000000835 0.000008476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031829 RMS 0.000011320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023158 RMS 0.000004044 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049061 RMS(Int)= 0.00020364 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397528 0.778953 -0.579823 2 6 0 -1.310256 1.365144 0.297740 3 6 0 -0.933271 0.700840 1.460549 4 6 0 -0.933646 -0.702159 1.460487 5 6 0 -1.310667 -1.365863 0.297460 6 6 0 -2.397116 -0.779292 -0.580543 7 1 0 -0.427137 1.240321 2.256564 8 1 0 -1.157193 2.439780 0.231771 9 1 0 -3.356956 1.141440 -0.187722 10 1 0 -2.324922 1.175696 -1.597814 11 1 0 -0.427812 -1.242030 2.256431 12 1 0 -1.157946 -2.440551 0.231432 13 1 0 -2.323215 -1.174581 -1.599135 14 1 0 -3.356644 -1.142879 -0.189731 15 6 0 0.381556 -0.697014 -1.055598 16 6 0 0.381091 0.697009 -1.055723 17 1 0 0.005652 -1.343175 -1.837428 18 1 0 0.004580 1.342816 -1.837394 19 8 0 2.069163 0.000631 0.378206 20 6 0 1.507520 1.142326 -0.206205 21 8 0 1.935284 2.243017 0.016561 22 6 0 1.508531 -1.141345 -0.206151 23 8 0 1.937057 -2.241791 0.016476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515221 0.000000 3 C 2.512622 1.391238 0.000000 4 C 2.915392 2.401575 1.402999 0.000000 5 C 2.559518 2.731008 2.401347 1.391144 0.000000 6 C 1.558245 2.559541 2.915423 2.512668 1.515034 7 H 3.484307 2.152318 1.086670 2.159518 3.378004 8 H 2.226087 1.087485 2.141017 3.381050 3.809304 9 H 1.098018 2.115348 2.963981 3.462353 3.272503 10 H 1.094980 2.158370 3.393489 3.849051 3.328709 11 H 4.001062 3.378245 2.159551 1.086672 2.152286 12 H 3.543996 3.809319 3.380761 2.140770 1.087491 13 H 2.204726 3.327826 3.848482 3.393431 2.158452 14 H 2.183006 3.273455 3.463446 2.964519 2.114970 15 C 3.182475 2.991028 3.164453 2.839096 2.267541 16 C 2.820269 2.266919 2.838871 3.165047 2.991420 17 H 3.443875 3.691281 3.992020 3.488471 2.508178 18 H 2.769394 2.507606 3.488284 3.992269 3.691127 19 O 4.634105 3.645387 3.267471 3.268350 3.646516 20 C 3.939674 2.871145 2.988384 3.484147 3.806162 21 O 4.612203 3.373908 3.562586 4.357723 4.862008 22 C 4.368578 3.805517 3.483379 2.989113 2.872613 23 O 5.316869 4.861495 4.356972 3.563225 3.375487 6 7 8 9 10 6 C 0.000000 7 H 4.001104 0.000000 8 H 3.543965 2.464036 0.000000 9 H 2.182845 3.816825 2.588556 0.000000 10 H 2.205001 4.296742 2.511749 1.747749 0.000000 11 H 3.484352 2.482352 4.264619 4.498300 4.929466 12 H 2.225900 4.264277 4.880332 4.223979 4.217253 13 H 1.095100 4.928821 4.216092 2.902527 2.350278 14 H 1.098009 4.499556 4.225008 2.284320 2.902230 15 C 2.820189 3.921437 3.723513 4.255538 3.335576 16 C 3.181775 3.452487 2.657293 3.863152 2.800984 17 H 2.769661 4.860302 4.465932 4.494662 3.440015 18 H 3.442551 4.117934 2.614286 3.749919 2.347745 19 O 4.634127 3.361038 4.047254 5.573553 4.959175 20 C 4.367943 3.133326 2.995981 4.864512 4.077414 21 O 5.316067 3.406472 3.106194 5.409530 4.679181 22 C 3.940219 3.934985 4.485791 5.374422 4.690498 23 O 4.613068 4.767863 5.615857 6.286058 5.696457 11 12 13 14 15 11 H 0.000000 12 H 2.463771 0.000000 13 H 4.296800 2.512271 0.000000 14 H 3.817276 2.587587 1.747971 0.000000 15 C 3.452775 2.658276 2.799873 3.862986 0.000000 16 C 3.922316 3.724203 3.333379 4.255090 1.394023 17 H 4.117985 2.615029 2.347090 3.749675 1.081706 18 H 4.860843 4.466024 3.436958 4.493472 2.216805 19 O 3.362562 4.049092 4.958224 5.574007 2.321749 20 C 3.936399 4.487008 4.688587 5.374246 2.317851 21 O 4.769361 5.616943 5.694319 6.285805 3.493906 22 C 3.134305 2.998251 4.077227 4.865203 1.479548 23 O 3.407275 3.108819 4.679642 5.410490 2.440340 16 17 18 19 20 16 C 0.000000 17 H 2.216838 0.000000 18 H 1.081590 2.685991 0.000000 19 O 2.321785 3.312541 3.312529 0.000000 20 C 1.479470 3.330798 2.227062 1.400159 0.000000 21 O 2.440379 4.474542 2.824027 2.275304 1.201718 22 C 2.317853 2.227205 3.330748 1.399961 2.283672 23 O 3.493879 2.823968 4.474451 2.275249 3.418529 21 22 23 21 O 0.000000 22 C 3.418425 0.000000 23 O 4.484809 1.201740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397452 0.779464 -0.578968 2 6 0 -1.309715 1.365380 0.298201 3 6 0 -0.932423 0.700940 1.460835 4 6 0 -0.933103 -0.702058 1.460709 5 6 0 -1.310717 -1.365628 0.297798 6 6 0 -2.397379 -0.778781 -0.579759 7 1 0 -0.425865 1.240276 2.256678 8 1 0 -1.156444 2.439985 0.232222 9 1 0 -3.356651 1.142141 -0.186479 10 1 0 -2.325155 1.176237 -1.596969 11 1 0 -0.427078 -1.242076 2.256433 12 1 0 -1.158254 -2.440346 0.231662 13 1 0 -2.323957 -1.174040 -1.598397 14 1 0 -3.356834 -1.142178 -0.188592 15 6 0 0.381128 -0.697084 -1.055884 16 6 0 0.380964 0.696940 -1.055946 17 1 0 0.004781 -1.343128 -1.837598 18 1 0 0.004290 1.342863 -1.837442 19 8 0 2.069440 0.000131 0.377298 20 6 0 1.507818 1.141974 -0.206843 21 8 0 1.935906 2.242562 0.015807 22 6 0 1.508334 -1.141698 -0.206893 23 8 0 1.936708 -2.242246 0.015518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242124 0.8481291 0.6468924 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4555956037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Endo TS\trying to get chk files to work\ENDO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000148 0.000085 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396358 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0092 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 0.000005873 0.000002066 0.000132198 2 6 -0.000033586 -0.000035780 -0.000144423 3 6 -0.000029265 -0.000033579 0.000154993 4 6 -0.000000530 0.000129808 0.000142969 5 6 0.000063307 -0.000067531 -0.000169006 6 6 -0.000026698 0.000031881 -0.000025712 7 1 -0.000006535 0.000002805 0.000001239 8 1 -0.000016081 0.000002335 0.000016992 9 1 0.000012284 0.000007681 0.000012552 10 1 0.000022217 -0.000001253 -0.000098276 11 1 -0.000013901 -0.000000800 -0.000000832 12 1 -0.000012263 -0.000003508 -0.000012536 13 1 0.000006842 -0.000031391 -0.000004439 14 1 -0.000015304 0.000018834 -0.000018632 15 6 -0.000007274 -0.000108672 -0.000006681 16 6 -0.000043622 0.000051291 0.000084250 17 1 0.000038828 0.000019534 0.000010358 18 1 0.000018150 0.000023285 -0.000058409 19 8 -0.000021936 0.000051173 0.000011132 20 6 0.000085506 -0.000044272 -0.000009878 21 8 -0.000009707 0.000008216 0.000009416 22 6 -0.000024987 -0.000024048 -0.000045739 23 8 0.000008681 0.000001926 0.000018465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169006 RMS 0.000054321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173702 RMS 0.000022434 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049065 RMS(Int)= 0.00020361 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397670 0.778962 -0.579590 2 6 0 -1.311025 1.365306 0.298489 3 6 0 -0.934495 0.700936 1.461519 4 6 0 -0.934871 -0.702256 1.461457 5 6 0 -1.311436 -1.366025 0.298209 6 6 0 -2.397259 -0.779301 -0.580309 7 1 0 -0.428736 1.240423 2.257767 8 1 0 -1.158029 2.439955 0.232573 9 1 0 -3.357300 1.141379 -0.187916 10 1 0 -2.324527 1.175705 -1.597700 11 1 0 -0.429411 -1.242133 2.257634 12 1 0 -1.158782 -2.440726 0.232234 13 1 0 -2.322820 -1.174590 -1.599021 14 1 0 -3.356988 -1.142817 -0.189925 15 6 0 0.382492 -0.696940 -1.056335 16 6 0 0.382026 0.696935 -1.056460 17 1 0 0.006302 -1.343216 -1.837981 18 1 0 0.005229 1.342857 -1.837947 19 8 0 2.070487 0.000631 0.377068 20 6 0 1.508661 1.142255 -0.207184 21 8 0 1.936417 2.242961 0.015523 22 6 0 1.509672 -1.141274 -0.207130 23 8 0 1.938190 -2.241734 0.015438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515129 0.000000 3 C 2.512587 1.391330 0.000000 4 C 2.915417 2.401832 1.403191 0.000000 5 C 2.559572 2.731330 2.401604 1.391235 0.000000 6 C 1.558264 2.559595 2.915448 2.512633 1.514943 7 H 3.484285 2.152394 1.086670 2.159695 3.378254 8 H 2.226031 1.087485 2.141136 3.381337 3.809635 9 H 1.098018 2.115177 2.963884 3.462309 3.272454 10 H 1.095127 2.158394 3.393584 3.849197 3.328846 11 H 4.001088 3.378495 2.159728 1.086672 2.152362 12 H 3.544050 3.809651 3.381048 2.140888 1.087491 13 H 2.204815 3.327964 3.848629 3.393527 2.158478 14 H 2.182972 3.273406 3.463403 2.964423 2.114800 15 C 3.183532 2.992725 3.166717 2.841610 2.269769 16 C 2.821497 2.269147 2.841384 3.167311 2.993116 17 H 3.444746 3.692688 3.993789 3.490405 2.510032 18 H 2.770444 2.509459 3.490217 3.994037 3.692534 19 O 4.635237 3.647346 3.270531 3.271410 3.648475 20 C 3.940824 2.873341 2.991379 3.486751 3.807865 21 O 4.613216 3.375830 3.565232 4.359968 4.863459 22 C 4.369595 3.807220 3.485983 2.992108 2.874810 23 O 5.317740 4.862947 4.359218 3.565872 3.377410 6 7 8 9 10 6 C 0.000000 7 H 4.001130 0.000000 8 H 3.544019 2.464174 0.000000 9 H 2.182811 3.816761 2.588417 0.000000 10 H 2.205090 4.296841 2.511761 1.747939 0.000000 11 H 3.484331 2.482557 4.264918 4.498264 4.929605 12 H 2.225844 4.264576 4.880680 4.223918 4.217368 13 H 1.095248 4.928961 4.216208 2.902599 2.350296 14 H 1.098009 4.499521 4.224947 2.284197 2.902301 15 C 2.821417 3.923613 3.724861 4.256714 3.335840 16 C 3.182831 3.454970 2.659228 3.864513 2.801355 17 H 2.770711 4.862057 4.467129 4.495525 3.440271 18 H 3.443421 4.119914 2.616074 3.750973 2.348068 19 O 4.635258 3.364554 4.049011 5.575068 4.959502 20 C 4.368960 3.136739 2.998108 4.866000 4.077743 21 O 5.316938 3.409793 3.108297 5.410944 4.679441 22 C 3.941370 3.937718 4.487223 5.375713 4.690753 23 O 4.614081 4.770304 5.617111 6.287212 5.696654 11 12 13 14 15 11 H 0.000000 12 H 2.463910 0.000000 13 H 4.296900 2.512286 0.000000 14 H 3.817213 2.587449 1.748161 0.000000 15 C 3.455258 2.660211 2.800244 3.864347 0.000000 16 C 3.924492 3.725552 3.333642 4.256265 1.393875 17 H 4.119966 2.616818 2.347412 3.750729 1.081741 18 H 4.862599 4.467221 3.437213 4.494335 2.216758 19 O 3.366078 4.050849 4.958550 5.575521 2.321762 20 C 3.939132 4.488440 4.688841 5.375537 2.317747 21 O 4.771801 5.618198 5.694515 6.286958 3.493792 22 C 3.137719 3.000378 4.077556 4.866691 1.479566 23 O 3.410598 3.110922 4.679902 5.411904 2.440346 16 17 18 19 20 16 C 0.000000 17 H 2.216790 0.000000 18 H 1.081625 2.686073 0.000000 19 O 2.321798 3.312587 3.312575 0.000000 20 C 1.479489 3.330788 2.227092 1.400108 0.000000 21 O 2.440385 4.474538 2.824009 2.275243 1.201718 22 C 2.317749 2.227235 3.330738 1.399910 2.283529 23 O 3.493765 2.823950 4.474446 2.275189 3.418397 21 22 23 21 O 0.000000 22 C 3.418294 0.000000 23 O 4.484696 1.201740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397408 0.779474 -0.580374 2 6 0 -1.310975 1.365541 0.298151 3 6 0 -0.935039 0.701037 1.461296 4 6 0 -0.935718 -0.702155 1.461170 5 6 0 -1.311977 -1.365789 0.297746 6 6 0 -2.397333 -0.778790 -0.581165 7 1 0 -0.429471 1.240378 2.257765 8 1 0 -1.157721 2.440160 0.232343 9 1 0 -3.357111 1.142080 -0.189055 10 1 0 -2.323785 1.176246 -1.598438 11 1 0 -0.430684 -1.242178 2.257518 12 1 0 -1.159531 -2.440520 0.231782 13 1 0 -2.322586 -1.174049 -1.599866 14 1 0 -3.357292 -1.142116 -0.191168 15 6 0 0.382619 -0.697010 -1.056112 16 6 0 0.382455 0.696865 -1.056174 17 1 0 0.006591 -1.343169 -1.837933 18 1 0 0.006100 1.342904 -1.837776 19 8 0 2.070210 0.000130 0.377976 20 6 0 1.508858 1.141902 -0.206442 21 8 0 1.936766 2.242506 0.016481 22 6 0 1.509374 -1.141626 -0.206492 23 8 0 1.937568 -2.242190 0.016192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238771 0.8473222 0.6465133 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2739074534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Endo TS\trying to get chk files to work\ENDO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396842 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0092 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 0.000038558 0.000018591 0.000011668 2 6 -0.000066615 -0.000081346 0.000152498 3 6 -0.000012598 0.000097820 -0.000130085 4 6 0.000015956 -0.000001591 -0.000142102 5 6 0.000029998 -0.000022019 0.000127869 6 6 0.000006488 0.000015371 -0.000146403 7 1 0.000004853 0.000000492 -0.000003269 8 1 0.000000886 -0.000002152 0.000012052 9 1 0.000009822 0.000014110 -0.000003541 10 1 -0.000000749 -0.000030187 -0.000009918 11 1 -0.000002562 0.000001515 -0.000005310 12 1 0.000004651 0.000000995 -0.000017414 13 1 -0.000016272 -0.000002537 0.000084259 14 1 -0.000017696 0.000012426 -0.000034753 15 6 0.000072917 0.000013755 -0.000069803 16 6 0.000036802 -0.000071018 0.000021132 17 1 -0.000005687 0.000024063 0.000063597 18 1 -0.000026383 0.000018670 -0.000005133 19 8 -0.000002057 0.000051232 0.000011004 20 6 0.000016085 -0.000022012 0.000063788 21 8 -0.000005292 0.000014040 -0.000008515 22 6 -0.000094212 -0.000046263 0.000027844 23 8 0.000013109 -0.000003953 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152498 RMS 0.000050580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162439 RMS 0.000021556 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 -- first step. ITU= 0 Eigenvalues --- -0.01552 0.00636 0.00737 0.01190 0.01231 Eigenvalues --- 0.01364 0.01427 0.02055 0.02171 0.02253 Eigenvalues --- 0.02524 0.02865 0.02959 0.03320 0.03338 Eigenvalues --- 0.03583 0.03650 0.03970 0.04697 0.05000 Eigenvalues --- 0.05118 0.05176 0.06037 0.06447 0.06669 Eigenvalues --- 0.06990 0.07443 0.07543 0.08649 0.09214 Eigenvalues --- 0.10100 0.10723 0.11339 0.14030 0.15310 Eigenvalues --- 0.15593 0.16848 0.19484 0.23824 0.24722 Eigenvalues --- 0.25005 0.25010 0.27542 0.31996 0.32145 Eigenvalues --- 0.32408 0.33401 0.33902 0.33903 0.34471 Eigenvalues --- 0.34715 0.35104 0.35105 0.35200 0.35201 Eigenvalues --- 0.36263 0.38227 0.41519 0.44293 0.44478 Eigenvalues --- 0.47439 1.03954 1.03965 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D22 D47 1 -0.57683 -0.54475 -0.14354 0.13487 0.13335 D1 D4 D49 D7 D87 1 -0.13049 -0.12420 0.12335 -0.11886 -0.11766 RFO step: Lambda0=8.368990483D-11 Lambda=-2.74033612D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007590 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 2.86310 -0.00001 0.00000 -0.00001 -0.00001 2.86309 R2 2.94467 -0.00001 0.00000 -0.00005 -0.00005 2.94462 R3 2.07495 0.00000 0.00000 0.00000 0.00000 2.07496 R4 2.06946 0.00000 0.00000 0.00001 0.00001 2.06946 R5 2.62901 0.00001 0.00000 0.00003 0.00003 2.62904 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R7 4.28736 0.00000 0.00000 -0.00028 -0.00028 4.28708 R8 2.65147 -0.00001 0.00000 -0.00004 -0.00004 2.65143 R9 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R10 2.62910 0.00000 0.00000 0.00000 0.00000 2.62910 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.86308 0.00001 0.00000 0.00000 0.00000 2.86308 R13 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R14 4.28573 0.00000 0.00000 0.00032 0.00032 4.28605 R15 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R16 2.07494 0.00000 0.00000 0.00001 0.00001 2.07494 R17 4.43726 0.00000 0.00000 -0.00014 -0.00014 4.43712 R18 4.43530 0.00000 0.00000 0.00029 0.00029 4.43560 R19 2.63418 0.00001 0.00000 0.00004 0.00004 2.63422 R20 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R21 2.79596 -0.00001 0.00000 -0.00004 -0.00004 2.79592 R22 2.04405 0.00000 0.00000 0.00000 0.00000 2.04404 R23 2.79581 0.00000 0.00000 -0.00001 -0.00001 2.79580 R24 2.64587 -0.00001 0.00000 -0.00004 -0.00004 2.64583 R25 2.64549 0.00002 0.00000 0.00006 0.00006 2.64555 R26 2.27092 0.00001 0.00000 0.00001 0.00001 2.27093 R27 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 A1 1.96830 0.00000 0.00000 -0.00004 -0.00004 1.96826 A2 1.86731 0.00000 0.00000 0.00005 0.00005 1.86736 A3 1.92923 0.00000 0.00000 0.00004 0.00004 1.92926 A4 1.90772 0.00000 0.00000 -0.00002 -0.00002 1.90770 A5 1.94081 0.00000 0.00000 0.00001 0.00001 1.94082 A6 1.84470 0.00000 0.00000 -0.00003 -0.00003 1.84467 A7 2.08734 0.00000 0.00000 0.00004 0.00004 2.08738 A8 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 A9 1.64592 0.00000 0.00000 0.00006 0.00006 1.64598 A10 2.07649 0.00000 0.00000 -0.00006 -0.00006 2.07642 A11 1.72760 0.00000 0.00000 0.00002 0.00002 1.72762 A12 1.72158 0.00000 0.00000 -0.00002 -0.00002 1.72156 A13 2.06833 0.00000 0.00000 0.00002 0.00002 2.06835 A14 2.09612 0.00000 0.00000 -0.00004 -0.00004 2.09608 A15 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A16 2.06842 0.00000 0.00000 -0.00004 -0.00004 2.06838 A17 2.09051 0.00000 0.00000 0.00001 0.00001 2.09052 A18 2.09600 0.00000 0.00000 0.00001 0.00001 2.09602 A19 2.08748 0.00000 0.00000 0.00003 0.00003 2.08750 A20 2.07628 0.00000 0.00000 0.00003 0.00003 2.07631 A21 1.72773 0.00000 0.00000 -0.00006 -0.00006 1.72767 A22 2.03551 0.00000 0.00000 -0.00005 -0.00005 2.03545 A23 1.64604 0.00000 0.00000 -0.00003 -0.00003 1.64601 A24 1.72152 0.00000 0.00000 0.00006 0.00006 1.72159 A25 1.96822 0.00000 0.00000 0.00003 0.00003 1.96824 A26 1.94079 0.00000 0.00000 0.00001 0.00001 1.94080 A27 1.90775 0.00000 0.00000 -0.00004 -0.00004 1.90771 A28 1.92919 0.00000 0.00000 -0.00002 -0.00002 1.92917 A29 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A30 1.84464 0.00000 0.00000 0.00002 0.00002 1.84466 A31 1.75881 0.00000 0.00000 0.00000 0.00000 1.75881 A32 1.75951 0.00000 0.00000 -0.00002 -0.00002 1.75949 A33 1.87010 0.00000 0.00000 -0.00007 -0.00007 1.87003 A34 1.56644 0.00000 0.00000 0.00001 0.00001 1.56645 A35 1.70861 0.00000 0.00000 -0.00009 -0.00009 1.70852 A36 2.21077 0.00000 0.00000 0.00005 0.00005 2.21081 A37 1.87612 0.00000 0.00000 0.00002 0.00002 1.87614 A38 2.09469 0.00000 0.00000 0.00001 0.00001 2.09470 A39 1.86990 0.00000 0.00000 0.00003 0.00003 1.86993 A40 1.56651 0.00000 0.00000 0.00001 0.00001 1.56652 A41 1.70787 0.00000 0.00000 0.00008 0.00008 1.70794 A42 2.21100 0.00000 0.00000 -0.00006 -0.00006 2.21094 A43 1.87623 0.00000 0.00000 -0.00001 -0.00001 1.87623 A44 2.09473 0.00000 0.00000 0.00001 0.00001 2.09474 A45 1.80143 0.00000 0.00000 -0.00001 -0.00001 1.80143 A46 1.80198 0.00000 0.00000 0.00000 0.00000 1.80199 A47 1.90736 0.00001 0.00000 0.00002 0.00002 1.90738 A48 1.87513 0.00000 0.00000 -0.00002 -0.00002 1.87511 A49 2.28253 -0.00001 0.00000 -0.00004 -0.00004 2.28249 A50 2.12550 0.00001 0.00000 0.00005 0.00005 2.12555 A51 1.87521 -0.00001 0.00000 -0.00003 -0.00003 1.87518 A52 2.28229 0.00001 0.00000 0.00003 0.00003 2.28232 A53 2.12565 0.00000 0.00000 0.00001 0.00001 2.12566 D1 -0.58536 0.00000 0.00000 0.00007 0.00007 -0.58529 D2 2.98870 0.00000 0.00000 0.00014 0.00014 2.98884 D3 1.21018 0.00000 0.00000 0.00013 0.00013 1.21031 D4 1.51270 0.00000 0.00000 0.00005 0.00005 1.51275 D5 -1.19642 0.00000 0.00000 0.00012 0.00012 -1.19630 D6 -2.97494 0.00000 0.00000 0.00011 0.00011 -2.97483 D7 -2.77012 0.00000 0.00000 0.00006 0.00006 -2.77006 D8 0.80395 0.00000 0.00000 0.00013 0.00013 0.80408 D9 -0.97458 0.00000 0.00000 0.00012 0.00012 -0.97446 D10 0.00079 0.00000 0.00000 -0.00006 -0.00006 0.00072 D11 -2.17754 0.00000 0.00000 -0.00007 -0.00007 -2.17761 D12 2.07566 0.00000 0.00000 -0.00007 -0.00007 2.07559 D13 -2.07391 0.00000 0.00000 -0.00008 -0.00008 -2.07399 D14 2.03095 0.00000 0.00000 -0.00009 -0.00009 2.03087 D15 0.00097 0.00000 0.00000 -0.00009 -0.00009 0.00087 D16 2.17923 0.00000 0.00000 -0.00004 -0.00004 2.17919 D17 0.00091 0.00000 0.00000 -0.00004 -0.00004 0.00087 D18 -2.02908 0.00000 0.00000 -0.00005 -0.00005 -2.02913 D19 0.62612 0.00000 0.00000 -0.00016 -0.00016 0.62596 D20 -1.57413 0.00000 0.00000 -0.00014 -0.00014 -1.57427 D21 2.64069 0.00000 0.00000 -0.00010 -0.00010 2.64059 D22 0.61774 0.00000 0.00000 0.00000 0.00000 0.61774 D23 -2.77731 0.00000 0.00000 -0.00009 -0.00009 -2.77739 D24 -2.96643 0.00000 0.00000 -0.00006 -0.00006 -2.96648 D25 -0.07830 0.00000 0.00000 -0.00014 -0.00014 -0.07844 D26 -1.13119 -0.00001 0.00000 -0.00008 -0.00008 -1.13127 D27 1.75695 -0.00001 0.00000 -0.00017 -0.00017 1.75678 D28 -1.12734 0.00000 0.00000 0.00001 0.00001 -1.12732 D29 1.11705 0.00000 0.00000 -0.00004 -0.00004 1.11701 D30 -3.06661 0.00000 0.00000 -0.00002 -0.00002 -3.06663 D31 0.98252 0.00000 0.00000 0.00007 0.00007 0.98259 D32 -3.05628 0.00000 0.00000 0.00002 0.00002 -3.05626 D33 -0.95675 0.00000 0.00000 0.00004 0.00004 -0.95671 D34 3.10026 0.00000 0.00000 0.00000 0.00000 3.10026 D35 -0.93854 0.00000 0.00000 -0.00005 -0.00005 -0.93859 D36 1.16099 0.00000 0.00000 -0.00003 -0.00003 1.16096 D37 0.00032 0.00000 0.00000 -0.00005 -0.00005 0.00027 D38 2.88911 0.00000 0.00000 -0.00011 -0.00011 2.88900 D39 -2.88865 0.00000 0.00000 0.00005 0.00005 -2.88860 D40 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D41 -0.61782 0.00000 0.00000 0.00005 0.00005 -0.61777 D42 2.96655 0.00000 0.00000 0.00004 0.00004 2.96659 D43 1.13135 0.00000 0.00000 -0.00001 -0.00001 1.13134 D44 2.77739 0.00000 0.00000 0.00011 0.00011 2.77750 D45 0.07857 0.00000 0.00000 0.00010 0.00010 0.07868 D46 -1.75662 0.00000 0.00000 0.00005 0.00005 -1.75657 D47 0.58422 0.00000 0.00000 0.00003 0.00003 0.58425 D48 2.76887 0.00000 0.00000 0.00005 0.00005 2.76891 D49 -1.51394 0.00000 0.00000 0.00006 0.00006 -1.51388 D50 -2.99009 0.00000 0.00000 0.00005 0.00005 -2.99004 D51 -0.80545 0.00000 0.00000 0.00007 0.00007 -0.80537 D52 1.19493 0.00000 0.00000 0.00009 0.00009 1.19501 D53 -1.21156 0.00000 0.00000 0.00011 0.00011 -1.21146 D54 0.97308 0.00000 0.00000 0.00012 0.00012 0.97320 D55 2.97346 0.00000 0.00000 0.00014 0.00014 2.97359 D56 -0.98358 0.00000 0.00000 0.00001 0.00001 -0.98357 D57 3.05545 0.00000 0.00000 -0.00003 -0.00003 3.05542 D58 0.95591 0.00000 0.00000 -0.00003 -0.00003 0.95588 D59 1.12647 0.00000 0.00000 0.00002 0.00002 1.12649 D60 -1.11769 0.00000 0.00000 -0.00001 -0.00001 -1.11771 D61 3.06595 0.00000 0.00000 -0.00001 -0.00001 3.06594 D62 -3.10111 0.00000 0.00000 -0.00003 -0.00003 -3.10114 D63 0.93791 0.00000 0.00000 -0.00006 -0.00006 0.93785 D64 -1.16163 0.00000 0.00000 -0.00006 -0.00006 -1.16169 D65 1.57575 0.00000 0.00000 -0.00013 -0.00013 1.57562 D66 -0.62435 0.00000 0.00000 -0.00016 -0.00016 -0.62451 D67 -2.63907 0.00000 0.00000 -0.00016 -0.00016 -2.63923 D68 0.31970 0.00000 0.00000 0.00010 0.00010 0.31980 D69 -0.32181 0.00000 0.00000 0.00014 0.00013 -0.32167 D70 0.00061 0.00000 0.00000 -0.00006 -0.00006 0.00055 D71 -1.79619 0.00000 0.00000 -0.00007 -0.00007 -1.79626 D72 1.82115 0.00000 0.00000 0.00004 0.00004 1.82119 D73 1.79737 0.00000 0.00000 -0.00008 -0.00008 1.79729 D74 0.00057 0.00000 0.00000 -0.00009 -0.00009 0.00048 D75 -2.66528 0.00000 0.00000 0.00001 0.00001 -2.66526 D76 -1.82080 0.00000 0.00000 0.00007 0.00007 -1.82073 D77 2.66558 0.00000 0.00000 0.00006 0.00006 2.66564 D78 -0.00026 0.00000 0.00000 0.00017 0.00017 -0.00010 D79 0.64334 0.00000 0.00000 -0.00008 -0.00008 0.64326 D80 -1.30040 0.00000 0.00000 -0.00001 -0.00001 -1.30041 D81 2.37092 0.00000 0.00000 -0.00018 -0.00018 2.37074 D82 -1.83780 0.00000 0.00000 0.00003 0.00003 -1.83777 D83 1.29511 0.00000 0.00000 0.00013 0.00013 1.29523 D84 0.09679 0.00000 0.00000 -0.00007 -0.00007 0.09672 D85 -3.05349 0.00000 0.00000 0.00002 0.00002 -3.05347 D86 2.79946 0.00000 0.00000 0.00008 0.00008 2.79955 D87 -0.35081 0.00000 0.00000 0.00017 0.00017 -0.35064 D88 -0.64228 0.00000 0.00000 -0.00004 -0.00004 -0.64232 D89 1.30132 0.00000 0.00000 -0.00001 -0.00001 1.30131 D90 -2.36904 0.00000 0.00000 -0.00014 -0.00014 -2.36918 D91 1.83778 -0.00001 0.00000 -0.00015 -0.00015 1.83764 D92 -1.29519 0.00000 0.00000 -0.00020 -0.00020 -1.29538 D93 -0.09633 0.00000 0.00000 -0.00021 -0.00021 -0.09654 D94 3.05388 0.00000 0.00000 -0.00026 -0.00026 3.05362 D95 -2.79984 0.00000 0.00000 -0.00009 -0.00009 -2.79993 D96 0.35038 0.00000 0.00000 -0.00014 -0.00014 0.35024 D97 0.15949 0.00000 0.00000 0.00017 0.00017 0.15966 D98 -2.98978 0.00000 0.00000 0.00022 0.00022 -2.98957 D99 -0.15966 0.00000 0.00000 -0.00007 -0.00007 -0.15972 D100 2.98968 0.00000 0.00000 -0.00015 -0.00015 2.98953 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.365861D-08 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(1,6) 1.5583 -DE/DX = 0.0 ! ! R3 R(1,9) 1.098 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,16) 2.2688 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R14 R(5,15) 2.2679 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0951 -DE/DX = 0.0 ! ! R16 R(6,14) 1.098 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3481 -DE/DX = 0.0 ! ! R18 R(13,17) 2.3471 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3939 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4796 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0817 -DE/DX = 0.0 ! ! R23 R(16,20) 1.4795 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4001 -DE/DX = 0.0 ! ! R25 R(19,22) 1.3999 -DE/DX = 0.0 ! ! R26 R(20,21) 1.2017 -DE/DX = 0.0 ! ! R27 R(22,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7754 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.9891 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5365 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.3042 -DE/DX = 0.0 ! ! A5 A(6,1,10) 111.2002 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.6935 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.596 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.6259 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.3045 -DE/DX = 0.0 ! ! A10 A(3,2,8) 118.974 -DE/DX = 0.0 ! ! A11 A(3,2,16) 98.9842 -DE/DX = 0.0 ! ! A12 A(8,2,16) 98.6391 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5068 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.0986 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.7779 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.5116 -DE/DX = 0.0 ! ! A17 A(3,4,11) 119.7774 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.0922 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6035 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.9618 -DE/DX = 0.0 ! ! A21 A(4,5,15) 98.9916 -DE/DX = 0.0 ! ! A22 A(6,5,12) 116.626 -DE/DX = 0.0 ! ! A23 A(6,5,15) 94.3111 -DE/DX = 0.0 ! ! A24 A(12,5,15) 98.6361 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7704 -DE/DX = 0.0 ! ! A26 A(1,6,13) 111.1994 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.3061 -DE/DX = 0.0 ! ! A28 A(5,6,13) 110.5345 -DE/DX = 0.0 ! ! A29 A(5,6,14) 106.9988 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.6902 -DE/DX = 0.0 ! ! A31 A(1,10,18) 100.7725 -DE/DX = 0.0 ! ! A32 A(6,13,17) 100.8123 -DE/DX = 0.0 ! ! A33 A(5,15,16) 107.1487 -DE/DX = 0.0 ! ! A34 A(5,15,17) 89.7504 -DE/DX = 0.0 ! ! A35 A(5,15,22) 97.8963 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.6677 -DE/DX = 0.0 ! ! A37 A(16,15,22) 107.4937 -DE/DX = 0.0 ! ! A38 A(17,15,22) 120.0171 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.1372 -DE/DX = 0.0 ! ! A40 A(2,16,18) 89.7542 -DE/DX = 0.0 ! ! A41 A(2,16,20) 97.8536 -DE/DX = 0.0 ! ! A42 A(15,16,18) 126.681 -DE/DX = 0.0 ! ! A43 A(15,16,20) 107.5002 -DE/DX = 0.0 ! ! A44 A(18,16,20) 120.0191 -DE/DX = 0.0 ! ! A45 A(13,17,15) 103.2146 -DE/DX = 0.0 ! ! A46 A(10,18,16) 103.246 -DE/DX = 0.0 ! ! A47 A(20,19,22) 109.2838 -DE/DX = 0.0 ! ! A48 A(16,20,19) 107.4368 -DE/DX = 0.0 ! ! A49 A(16,20,21) 130.7794 -DE/DX = 0.0 ! ! A50 A(19,20,21) 121.782 -DE/DX = 0.0 ! ! A51 A(15,22,19) 107.4417 -DE/DX = 0.0 ! ! A52 A(15,22,23) 130.7654 -DE/DX = 0.0 ! ! A53 A(19,22,23) 121.791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.5387 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.2401 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 69.338 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 86.6715 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -68.5497 -DE/DX = 0.0 ! ! D6 D(9,1,2,16) -170.4518 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -158.716 -DE/DX = 0.0 ! ! D8 D(10,1,2,8) 46.0628 -DE/DX = 0.0 ! ! D9 D(10,1,2,16) -55.8392 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.045 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -124.7638 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 118.9265 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -118.8262 -DE/DX = 0.0 ! ! D14 D(9,1,6,13) 116.365 -DE/DX = 0.0 ! ! D15 D(9,1,6,14) 0.0553 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 124.8609 -DE/DX = 0.0 ! ! D17 D(10,1,6,13) 0.052 -DE/DX = 0.0 ! ! D18 D(10,1,6,14) -116.2576 -DE/DX = 0.0 ! ! D19 D(2,1,10,18) 35.874 -DE/DX = 0.0 ! ! D20 D(6,1,10,18) -90.1909 -DE/DX = 0.0 ! ! D21 D(9,1,10,18) 151.3005 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 35.394 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -159.1281 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) -169.9639 -DE/DX = 0.0 ! ! D25 D(8,2,3,7) -4.486 -DE/DX = 0.0 ! ! D26 D(16,2,3,4) -64.8122 -DE/DX = 0.0 ! ! D27 D(16,2,3,7) 100.6657 -DE/DX = 0.0 ! ! D28 D(1,2,16,15) -64.5918 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) 64.0021 -DE/DX = 0.0 ! ! D30 D(1,2,16,20) -175.7039 -DE/DX = 0.0 ! ! D31 D(3,2,16,15) 56.2941 -DE/DX = 0.0 ! ! D32 D(3,2,16,18) -175.112 -DE/DX = 0.0 ! ! D33 D(3,2,16,20) -54.8179 -DE/DX = 0.0 ! ! D34 D(8,2,16,15) 177.6317 -DE/DX = 0.0 ! ! D35 D(8,2,16,18) -53.7745 -DE/DX = 0.0 ! ! D36 D(8,2,16,20) 66.5196 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0182 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) 165.5338 -DE/DX = 0.0 ! ! D39 D(7,3,4,5) -165.5074 -DE/DX = 0.0 ! ! D40 D(7,3,4,11) 0.0082 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -35.3987 -DE/DX = 0.0 ! ! D42 D(3,4,5,12) 169.9706 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) 64.8217 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) 159.1326 -DE/DX = 0.0 ! ! D45 D(11,4,5,12) 4.5019 -DE/DX = 0.0 ! ! D46 D(11,4,5,15) -100.647 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 33.4734 -DE/DX = 0.0 ! ! D48 D(4,5,6,13) 158.6443 -DE/DX = 0.0 ! ! D49 D(4,5,6,14) -86.7426 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -171.3196 -DE/DX = 0.0 ! ! D51 D(12,5,6,13) -46.1487 -DE/DX = 0.0 ! ! D52 D(12,5,6,14) 68.4644 -DE/DX = 0.0 ! ! D53 D(15,5,6,1) -69.4174 -DE/DX = 0.0 ! ! D54 D(15,5,6,13) 55.7534 -DE/DX = 0.0 ! ! D55 D(15,5,6,14) 170.3665 -DE/DX = 0.0 ! ! D56 D(4,5,15,16) -56.3548 -DE/DX = 0.0 ! ! D57 D(4,5,15,17) 175.0643 -DE/DX = 0.0 ! ! D58 D(4,5,15,22) 54.7697 -DE/DX = 0.0 ! ! D59 D(6,5,15,16) 64.5417 -DE/DX = 0.0 ! ! D60 D(6,5,15,17) -64.0391 -DE/DX = 0.0 ! ! D61 D(6,5,15,22) 175.6662 -DE/DX = 0.0 ! ! D62 D(12,5,15,16) -177.6808 -DE/DX = 0.0 ! ! D63 D(12,5,15,17) 53.7384 -DE/DX = 0.0 ! ! D64 D(12,5,15,22) -66.5563 -DE/DX = 0.0 ! ! D65 D(1,6,13,17) 90.2839 -DE/DX = 0.0 ! ! D66 D(5,6,13,17) -35.7725 -DE/DX = 0.0 ! ! D67 D(14,6,13,17) -151.2076 -DE/DX = 0.0 ! ! D68 D(1,10,18,16) 18.3173 -DE/DX = 0.0 ! ! D69 D(6,13,17,15) -18.4382 -DE/DX = 0.0 ! ! D70 D(5,15,16,2) 0.0347 -DE/DX = 0.0 ! ! D71 D(5,15,16,18) -102.9141 -DE/DX = 0.0 ! ! D72 D(5,15,16,20) 104.3439 -DE/DX = 0.0 ! ! D73 D(17,15,16,2) 102.9816 -DE/DX = 0.0 ! ! D74 D(17,15,16,18) 0.0328 -DE/DX = 0.0 ! ! D75 D(17,15,16,20) -152.7092 -DE/DX = 0.0 ! ! D76 D(22,15,16,2) -104.3244 -DE/DX = 0.0 ! ! D77 D(22,15,16,18) 152.7267 -DE/DX = 0.0 ! ! D78 D(22,15,16,20) -0.0152 -DE/DX = 0.0 ! ! D79 D(5,15,17,13) 36.8604 -DE/DX = 0.0 ! ! D80 D(16,15,17,13) -74.5075 -DE/DX = 0.0 ! ! D81 D(22,15,17,13) 135.8436 -DE/DX = 0.0 ! ! D82 D(5,15,22,19) -105.2983 -DE/DX = 0.0 ! ! D83 D(5,15,22,23) 74.2041 -DE/DX = 0.0 ! ! D84 D(16,15,22,19) 5.5457 -DE/DX = 0.0 ! ! D85 D(16,15,22,23) -174.9519 -DE/DX = 0.0 ! ! D86 D(17,15,22,19) 160.3975 -DE/DX = 0.0 ! ! D87 D(17,15,22,23) -20.1001 -DE/DX = 0.0 ! ! D88 D(2,16,18,10) -36.7998 -DE/DX = 0.0 ! ! D89 D(15,16,18,10) 74.5602 -DE/DX = 0.0 ! ! D90 D(20,16,18,10) -135.736 -DE/DX = 0.0 ! ! D91 D(2,16,20,19) 105.2971 -DE/DX = 0.0 ! ! D92 D(2,16,20,21) -74.2088 -DE/DX = 0.0 ! ! D93 D(15,16,20,19) -5.5195 -DE/DX = 0.0 ! ! D94 D(15,16,20,21) 174.9746 -DE/DX = 0.0 ! ! D95 D(18,16,20,19) -160.419 -DE/DX = 0.0 ! ! D96 D(18,16,20,21) 20.0751 -DE/DX = 0.0 ! ! D97 D(22,19,20,16) 9.1381 -DE/DX = 0.0 ! ! D98 D(22,19,20,21) -171.302 -DE/DX = 0.0 ! ! D99 D(20,19,22,15) -9.1476 -DE/DX = 0.0 ! ! D100 D(20,19,22,23) 171.2958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397670 0.778962 -0.579590 2 6 0 -1.311025 1.365306 0.298489 3 6 0 -0.934495 0.700936 1.461519 4 6 0 -0.934871 -0.702256 1.461457 5 6 0 -1.311436 -1.366025 0.298209 6 6 0 -2.397259 -0.779301 -0.580309 7 1 0 -0.428736 1.240423 2.257767 8 1 0 -1.158029 2.439955 0.232573 9 1 0 -3.357300 1.141379 -0.187916 10 1 0 -2.324527 1.175705 -1.597700 11 1 0 -0.429411 -1.242133 2.257634 12 1 0 -1.158782 -2.440726 0.232234 13 1 0 -2.322820 -1.174590 -1.599021 14 1 0 -3.356988 -1.142817 -0.189925 15 6 0 0.382492 -0.696940 -1.056335 16 6 0 0.382026 0.696935 -1.056460 17 1 0 0.006302 -1.343216 -1.837981 18 1 0 0.005229 1.342857 -1.837947 19 8 0 2.070487 0.000631 0.377068 20 6 0 1.508661 1.142255 -0.207184 21 8 0 1.936417 2.242961 0.015523 22 6 0 1.509672 -1.141274 -0.207130 23 8 0 1.938190 -2.241734 0.015438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515129 0.000000 3 C 2.512587 1.391330 0.000000 4 C 2.915417 2.401832 1.403191 0.000000 5 C 2.559572 2.731330 2.401604 1.391235 0.000000 6 C 1.558264 2.559595 2.915448 2.512633 1.514943 7 H 3.484285 2.152394 1.086670 2.159695 3.378254 8 H 2.226031 1.087485 2.141136 3.381337 3.809635 9 H 1.098018 2.115177 2.963884 3.462309 3.272454 10 H 1.095127 2.158394 3.393584 3.849197 3.328846 11 H 4.001088 3.378495 2.159728 1.086672 2.152362 12 H 3.544050 3.809651 3.381048 2.140888 1.087491 13 H 2.204815 3.327964 3.848629 3.393527 2.158478 14 H 2.182972 3.273406 3.463403 2.964423 2.114800 15 C 3.183532 2.992725 3.166717 2.841610 2.269769 16 C 2.821497 2.269147 2.841384 3.167311 2.993116 17 H 3.444746 3.692688 3.993789 3.490405 2.510032 18 H 2.770444 2.509459 3.490217 3.994037 3.692534 19 O 4.635237 3.647346 3.270531 3.271410 3.648475 20 C 3.940824 2.873341 2.991379 3.486751 3.807865 21 O 4.613216 3.375830 3.565232 4.359968 4.863459 22 C 4.369595 3.807220 3.485983 2.992108 2.874810 23 O 5.317740 4.862947 4.359218 3.565872 3.377410 6 7 8 9 10 6 C 0.000000 7 H 4.001130 0.000000 8 H 3.544019 2.464174 0.000000 9 H 2.182811 3.816761 2.588417 0.000000 10 H 2.205090 4.296841 2.511761 1.747939 0.000000 11 H 3.484331 2.482557 4.264918 4.498264 4.929605 12 H 2.225844 4.264576 4.880680 4.223918 4.217368 13 H 1.095248 4.928961 4.216208 2.902599 2.350296 14 H 1.098009 4.499521 4.224947 2.284197 2.902301 15 C 2.821417 3.923613 3.724861 4.256714 3.335840 16 C 3.182831 3.454970 2.659228 3.864513 2.801355 17 H 2.770711 4.862057 4.467129 4.495525 3.440271 18 H 3.443421 4.119914 2.616074 3.750973 2.348068 19 O 4.635258 3.364554 4.049011 5.575068 4.959502 20 C 4.368960 3.136739 2.998108 4.866000 4.077743 21 O 5.316938 3.409793 3.108297 5.410944 4.679441 22 C 3.941370 3.937718 4.487223 5.375713 4.690753 23 O 4.614081 4.770304 5.617111 6.287212 5.696654 11 12 13 14 15 11 H 0.000000 12 H 2.463910 0.000000 13 H 4.296900 2.512286 0.000000 14 H 3.817213 2.587449 1.748161 0.000000 15 C 3.455258 2.660211 2.800244 3.864347 0.000000 16 C 3.924492 3.725552 3.333642 4.256265 1.393875 17 H 4.119966 2.616818 2.347412 3.750729 1.081741 18 H 4.862599 4.467221 3.437213 4.494335 2.216758 19 O 3.366078 4.050849 4.958550 5.575521 2.321762 20 C 3.939132 4.488440 4.688841 5.375537 2.317747 21 O 4.771801 5.618198 5.694515 6.286958 3.493792 22 C 3.137719 3.000378 4.077556 4.866691 1.479566 23 O 3.410598 3.110922 4.679902 5.411904 2.440346 16 17 18 19 20 16 C 0.000000 17 H 2.216790 0.000000 18 H 1.081625 2.686073 0.000000 19 O 2.321798 3.312587 3.312575 0.000000 20 C 1.479489 3.330788 2.227092 1.400108 0.000000 21 O 2.440385 4.474538 2.824009 2.275243 1.201718 22 C 2.317749 2.227235 3.330738 1.399910 2.283529 23 O 3.493765 2.823950 4.474446 2.275189 3.418397 21 22 23 21 O 0.000000 22 C 3.418294 0.000000 23 O 4.484696 1.201740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397408 0.779474 -0.580374 2 6 0 -1.310975 1.365541 0.298151 3 6 0 -0.935039 0.701037 1.461296 4 6 0 -0.935718 -0.702155 1.461170 5 6 0 -1.311977 -1.365789 0.297746 6 6 0 -2.397333 -0.778790 -0.581165 7 1 0 -0.429471 1.240378 2.257765 8 1 0 -1.157721 2.440160 0.232343 9 1 0 -3.357111 1.142080 -0.189055 10 1 0 -2.323785 1.176246 -1.598438 11 1 0 -0.430684 -1.242178 2.257518 12 1 0 -1.159531 -2.440520 0.231782 13 1 0 -2.322586 -1.174049 -1.599866 14 1 0 -3.357292 -1.142116 -0.191168 15 6 0 0.382619 -0.697010 -1.056112 16 6 0 0.382455 0.696865 -1.056174 17 1 0 0.006591 -1.343169 -1.837933 18 1 0 0.006100 1.342904 -1.837776 19 8 0 2.070210 0.000130 0.377976 20 6 0 1.508858 1.141902 -0.206442 21 8 0 1.936766 2.242506 0.016481 22 6 0 1.509374 -1.141626 -0.206492 23 8 0 1.937568 -2.242190 0.016192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238771 0.8473222 0.6465133 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14548 -19.14543 -10.32363 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23145 -10.22563 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20984 -10.20932 -1.12096 -1.05654 Alpha occ. eigenvalues -- -1.01836 -0.87269 -0.81559 -0.77176 -0.77016 Alpha occ. eigenvalues -- -0.68413 -0.64118 -0.62292 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53477 -0.50384 -0.49398 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44482 -0.43823 -0.43491 -0.42616 Alpha occ. eigenvalues -- -0.42024 -0.39955 -0.38855 -0.38176 -0.36454 Alpha occ. eigenvalues -- -0.35776 -0.34488 -0.31579 -0.29679 -0.27216 Alpha occ. eigenvalues -- -0.26661 -0.24223 Alpha virt. eigenvalues -- -0.06782 -0.05265 0.01831 0.05334 0.05760 Alpha virt. eigenvalues -- 0.09717 0.10258 0.10572 0.12015 0.13758 Alpha virt. eigenvalues -- 0.14172 0.15264 0.16667 0.17507 0.17704 Alpha virt. eigenvalues -- 0.19840 0.21244 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30570 0.32444 0.38988 Alpha virt. eigenvalues -- 0.39924 0.42228 0.44299 0.45545 0.46122 Alpha virt. eigenvalues -- 0.48480 0.49904 0.52374 0.54085 0.54210 Alpha virt. eigenvalues -- 0.55885 0.56245 0.57122 0.59319 0.61786 Alpha virt. eigenvalues -- 0.62007 0.63274 0.64369 0.65594 0.67821 Alpha virt. eigenvalues -- 0.70074 0.71687 0.72970 0.75265 0.77414 Alpha virt. eigenvalues -- 0.77511 0.78679 0.81829 0.82091 0.82290 Alpha virt. eigenvalues -- 0.82942 0.83579 0.84460 0.85550 0.86020 Alpha virt. eigenvalues -- 0.86574 0.87611 0.89298 0.90773 0.92056 Alpha virt. eigenvalues -- 0.94369 0.94386 0.97247 0.99749 1.03097 Alpha virt. eigenvalues -- 1.04343 1.04427 1.07552 1.07796 1.08157 Alpha virt. eigenvalues -- 1.14903 1.15937 1.18239 1.19663 1.23762 Alpha virt. eigenvalues -- 1.24259 1.31785 1.35007 1.35629 1.37408 Alpha virt. eigenvalues -- 1.38490 1.40372 1.43683 1.45301 1.48583 Alpha virt. eigenvalues -- 1.50200 1.51589 1.52356 1.61567 1.63357 Alpha virt. eigenvalues -- 1.69138 1.71419 1.72019 1.72997 1.76305 Alpha virt. eigenvalues -- 1.77753 1.77917 1.79634 1.80458 1.82031 Alpha virt. eigenvalues -- 1.82439 1.84860 1.85980 1.86512 1.89827 Alpha virt. eigenvalues -- 1.92879 1.95302 1.96026 1.98625 2.01061 Alpha virt. eigenvalues -- 2.04060 2.05344 2.07162 2.08641 2.08803 Alpha virt. eigenvalues -- 2.13484 2.14455 2.22484 2.22555 2.26002 Alpha virt. eigenvalues -- 2.26690 2.29466 2.29533 2.31448 2.37109 Alpha virt. eigenvalues -- 2.37556 2.38751 2.41435 2.42272 2.46727 Alpha virt. eigenvalues -- 2.52141 2.57980 2.58152 2.62340 2.64347 Alpha virt. eigenvalues -- 2.65796 2.67068 2.67365 2.69203 2.69756 Alpha virt. eigenvalues -- 2.72628 2.81346 2.83413 2.89748 2.92082 Alpha virt. eigenvalues -- 2.99337 3.03251 3.08478 3.14583 3.23700 Alpha virt. eigenvalues -- 4.03865 4.09554 4.10945 4.17756 4.30269 Alpha virt. eigenvalues -- 4.34130 4.40726 4.41714 4.50895 4.54821 Alpha virt. eigenvalues -- 4.55456 4.74061 4.93945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061522 0.372809 -0.031230 -0.028352 -0.031963 0.327512 2 C 0.372809 4.989303 0.546590 -0.042806 -0.021648 -0.031943 3 C -0.031230 0.546590 4.896036 0.512043 -0.042789 -0.028391 4 C -0.028352 -0.042806 0.512043 4.895784 0.546678 -0.031222 5 C -0.031963 -0.021648 -0.042789 0.546678 4.988949 0.372830 6 C 0.327512 -0.031943 -0.028391 -0.031222 0.372830 5.061558 7 H 0.005056 -0.047004 0.372176 -0.045388 0.005498 -0.000086 8 H -0.045645 0.364711 -0.038213 0.006667 0.000226 0.004711 9 H 0.375156 -0.035597 -0.005820 0.001670 0.001680 -0.032145 10 H 0.364447 -0.033841 0.003597 0.000742 0.001404 -0.029447 11 H -0.000087 0.005498 -0.045395 0.372185 -0.047000 0.005057 12 H 0.004712 0.000227 0.006670 -0.038231 0.364737 -0.045668 13 H -0.029480 0.001397 0.000744 0.003591 -0.033837 0.364415 14 H -0.032124 0.001687 0.001665 -0.005806 -0.035624 0.375152 15 C -0.010340 -0.018673 -0.029951 -0.003658 0.100435 -0.012703 16 C -0.012708 0.100426 -0.003710 -0.029918 -0.018642 -0.010347 17 H -0.000386 0.000942 0.000616 0.000288 -0.009855 -0.003138 18 H -0.003130 -0.009874 0.000291 0.000614 0.000941 -0.000389 19 O -0.000007 -0.002025 0.003589 0.003567 -0.002012 -0.000007 20 C 0.000739 -0.005458 -0.002548 -0.000902 0.000233 0.000133 21 O 0.000089 -0.002600 -0.002272 0.000144 0.000023 0.000000 22 C 0.000133 0.000234 -0.000910 -0.002544 -0.005460 0.000740 23 O 0.000000 0.000023 0.000144 -0.002264 -0.002585 0.000089 7 8 9 10 11 12 1 C 0.005056 -0.045645 0.375156 0.364447 -0.000087 0.004712 2 C -0.047004 0.364711 -0.035597 -0.033841 0.005498 0.000227 3 C 0.372176 -0.038213 -0.005820 0.003597 -0.045395 0.006670 4 C -0.045388 0.006667 0.001670 0.000742 0.372185 -0.038231 5 C 0.005498 0.000226 0.001680 0.001404 -0.047000 0.364737 6 C -0.000086 0.004711 -0.032145 -0.029447 0.005057 -0.045668 7 H 0.557684 -0.006572 -0.000088 -0.000151 -0.006168 -0.000121 8 H -0.006572 0.559455 -0.000714 -0.001302 -0.000121 -0.000004 9 H -0.000088 -0.000714 0.570721 -0.037931 -0.000002 -0.000094 10 H -0.000151 -0.001302 -0.037931 0.587040 0.000012 -0.000142 11 H -0.006168 -0.000121 -0.000002 0.000012 0.557689 -0.006576 12 H -0.000121 -0.000004 -0.000094 -0.000142 -0.006576 0.559516 13 H 0.000013 -0.000143 0.004238 -0.009552 -0.000151 -0.001299 14 H -0.000002 -0.000094 -0.011445 0.004227 -0.000088 -0.000719 15 C -0.000077 0.001414 0.000186 0.001196 0.000663 -0.013579 16 C 0.000665 -0.013625 0.002097 -0.005195 -0.000077 0.001410 17 H 0.000007 -0.000042 0.000014 -0.000242 -0.000072 -0.000239 18 H -0.000073 -0.000240 0.000061 0.004555 0.000007 -0.000042 19 O -0.000304 0.000070 0.000000 0.000000 -0.000303 0.000070 20 C 0.001545 -0.000207 -0.000028 0.000255 -0.000065 -0.000021 21 O 0.000298 0.002781 -0.000001 0.000004 0.000002 0.000000 22 C -0.000066 -0.000021 0.000002 -0.000019 0.001541 -0.000205 23 O 0.000002 0.000000 0.000000 0.000000 0.000297 0.002758 13 14 15 16 17 18 1 C -0.029480 -0.032124 -0.010340 -0.012708 -0.000386 -0.003130 2 C 0.001397 0.001687 -0.018673 0.100426 0.000942 -0.009874 3 C 0.000744 0.001665 -0.029951 -0.003710 0.000616 0.000291 4 C 0.003591 -0.005806 -0.003658 -0.029918 0.000288 0.000614 5 C -0.033837 -0.035624 0.100435 -0.018642 -0.009855 0.000941 6 C 0.364415 0.375152 -0.012703 -0.010347 -0.003138 -0.000389 7 H 0.000013 -0.000002 -0.000077 0.000665 0.000007 -0.000073 8 H -0.000143 -0.000094 0.001414 -0.013625 -0.000042 -0.000240 9 H 0.004238 -0.011445 0.000186 0.002097 0.000014 0.000061 10 H -0.009552 0.004227 0.001196 -0.005195 -0.000242 0.004555 11 H -0.000151 -0.000088 0.000663 -0.000077 -0.000072 0.000007 12 H -0.001299 -0.000719 -0.013579 0.001410 -0.000239 -0.000042 13 H 0.587095 -0.037908 -0.005210 0.001201 0.004557 -0.000243 14 H -0.037908 0.570701 0.002097 0.000187 0.000061 0.000014 15 C -0.005210 0.002097 5.396751 0.368710 0.356111 -0.030380 16 C 0.001201 0.000187 0.368710 5.396689 -0.030392 0.356132 17 H 0.004557 0.000061 0.356111 -0.030392 0.527698 -0.002602 18 H -0.000243 0.000014 -0.030380 0.356132 -0.002602 0.527680 19 O 0.000000 0.000000 -0.099424 -0.099405 0.002654 0.002655 20 C -0.000019 0.000002 -0.030450 0.325444 0.003713 -0.026637 21 O 0.000000 0.000000 0.003664 -0.074175 -0.000034 0.000419 22 C 0.000256 -0.000028 0.325467 -0.030437 -0.026620 0.003713 23 O 0.000004 -0.000001 -0.074191 0.003664 0.000420 -0.000034 19 20 21 22 23 1 C -0.000007 0.000739 0.000089 0.000133 0.000000 2 C -0.002025 -0.005458 -0.002600 0.000234 0.000023 3 C 0.003589 -0.002548 -0.002272 -0.000910 0.000144 4 C 0.003567 -0.000902 0.000144 -0.002544 -0.002264 5 C -0.002012 0.000233 0.000023 -0.005460 -0.002585 6 C -0.000007 0.000133 0.000000 0.000740 0.000089 7 H -0.000304 0.001545 0.000298 -0.000066 0.000002 8 H 0.000070 -0.000207 0.002781 -0.000021 0.000000 9 H 0.000000 -0.000028 -0.000001 0.000002 0.000000 10 H 0.000000 0.000255 0.000004 -0.000019 0.000000 11 H -0.000303 -0.000065 0.000002 0.001541 0.000297 12 H 0.000070 -0.000021 0.000000 -0.000205 0.002758 13 H 0.000000 -0.000019 0.000000 0.000256 0.000004 14 H 0.000000 0.000002 0.000000 -0.000028 -0.000001 15 C -0.099424 -0.030450 0.003664 0.325467 -0.074191 16 C -0.099405 0.325444 -0.074175 -0.030437 0.003664 17 H 0.002654 0.003713 -0.000034 -0.026620 0.000420 18 H 0.002655 -0.026637 0.000419 0.003713 -0.000034 19 O 8.360538 0.215589 -0.065078 0.215645 -0.065075 20 C 0.215589 4.305716 0.610130 -0.025587 0.000059 21 O -0.065078 0.610130 7.984562 0.000057 -0.000027 22 C 0.215645 -0.025587 0.000057 4.305649 0.610137 23 O -0.065075 0.000059 -0.000027 0.610137 7.984589 Mulliken charges: 1 1 C -0.286721 2 C -0.132376 3 C -0.112932 4 C -0.112882 5 C -0.132218 6 C -0.286708 7 H 0.163157 8 H 0.166907 9 H 0.168041 10 H 0.150345 11 H 0.163154 12 H 0.166841 13 H 0.150332 14 H 0.168048 15 C -0.228057 16 C -0.227996 17 H 0.176543 18 H 0.176564 19 O -0.470737 20 C 0.628367 21 O -0.457984 22 C 0.628323 23 O -0.458009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031665 2 C 0.034531 3 C 0.050225 4 C 0.050272 5 C 0.034624 6 C 0.031671 15 C -0.051514 16 C -0.051432 19 O -0.470737 20 C 0.628367 21 O -0.457984 22 C 0.628323 23 O -0.458009 Electronic spatial extent (au): = 1920.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9135 Y= 0.0004 Z= -1.5529 Tot= 6.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1770 YY= -82.0840 ZZ= -69.1559 XY= 0.0052 XZ= -0.7042 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7047 YY= -4.6117 ZZ= 8.3164 XY= 0.0052 XZ= -0.7042 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7800 YYY= -0.0045 ZZZ= 1.7666 XYY= -27.6178 XXY= 0.0080 XXZ= -9.5879 XZZ= 7.9193 YZZ= -0.0023 YYZ= -1.0116 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1272.3284 YYYY= -846.9445 ZZZZ= -371.8513 XXXY= 0.0421 XXXZ= -3.5436 YYYX= 0.0222 YYYZ= -0.0192 ZZZX= 14.3353 ZZZY= -0.0096 XXYY= -393.5820 XXZZ= -282.9314 YYZZ= -183.2322 XXYZ= -0.0073 YYXZ= 1.2045 ZZXY= -0.0028 N-N= 8.132739074534D+02 E-N=-3.053918399710D+03 KE= 6.070993405464D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C10H10O3|ALN09|03-D ec-2013|0||# opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,-2.3976702179,0.7789624522,-0.579589661 4|C,-1.3110252779,1.3653055203,0.2984886343|C,-0.9344952783,0.70093584 55,1.4615185607|C,-0.9348707148,-0.7022555798,1.4614566249|C,-1.311435 5347,-1.3660248947,0.29820884|C,-2.3972586713,-0.7793009326,-0.5803093 971|H,-0.4287361085,1.2404233807,2.2577669462|H,-1.1580293375,2.439954 5343,0.2325726334|H,-3.3573004553,1.1413786467,-0.1879162365|H,-2.3245 272847,1.1757047981,-1.597700172|H,-0.4294109271,-1.2421331069,2.25763 37217|H,-1.1587822667,-2.4407257782,0.2322341391|H,-2.3228198018,-1.17 45901646,-1.599021134|H,-3.3569877043,-1.1428172465,-0.1899247336|C,0. 3824917333,-0.6969397674,-1.0563347006|C,0.3820257158,0.6969349324,-1. 0564604092|H,0.0063018158,-1.3432160546,-1.8379809131|H,0.0052286631,1 .3428567404,-1.8379468924|O,2.0704868413,0.0006314534,0.3770684615|C,1 .5086613412,1.142254972,-0.2071840915|O,1.9364166915,2.2429612257,0.01 55229234|C,1.5096723083,-1.1412736034,-0.2071304276|O,1.9381904706,-2. 2417343731,0.0154382838||Version=EM64W-G09RevD.01|State=1-A|HF=-612.68 33968|RMSD=3.085e-009|RMSF=5.058e-005|Dipole=-2.3267797,-0.0003893,-0. 6100635|Quadrupole=-2.7547293,-3.4287024,6.1834317,0.0039841,-0.520083 5,-0.0024766|PG=C01 [X(C10H10O3)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 21:47:01 2013. 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=4,29=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=1,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Endo TS\trying to get chk files to work\ENDO_TS_OPT_DFT_MODRED2_chktrial.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3976702179,0.7789624522,-0.5795896614 C,0,-1.3110252779,1.3653055203,0.2984886343 C,0,-0.9344952783,0.7009358455,1.4615185607 C,0,-0.9348707148,-0.7022555798,1.4614566249 C,0,-1.3114355347,-1.3660248947,0.29820884 C,0,-2.3972586713,-0.7793009326,-0.5803093971 H,0,-0.4287361085,1.2404233807,2.2577669462 H,0,-1.1580293375,2.4399545343,0.2325726334 H,0,-3.3573004553,1.1413786467,-0.1879162365 H,0,-2.3245272847,1.1757047981,-1.597700172 H,0,-0.4294109271,-1.2421331069,2.2576337217 H,0,-1.1587822667,-2.4407257782,0.2322341391 H,0,-2.3228198018,-1.1745901646,-1.599021134 H,0,-3.3569877043,-1.1428172465,-0.1899247336 C,0,0.3824917333,-0.6969397674,-1.0563347006 C,0,0.3820257158,0.6969349324,-1.0564604092 H,0,0.0063018158,-1.3432160546,-1.8379809131 H,0,0.0052286631,1.3428567404,-1.8379468924 O,0,2.0704868413,0.0006314534,0.3770684615 C,0,1.5086613412,1.142254972,-0.2071840915 O,0,1.9364166915,2.2429612257,0.0155229234 C,0,1.5096723083,-1.1412736034,-0.2071304276 O,0,1.9381904706,-2.2417343731,0.0154382838 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(1,6) 1.5583 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3913 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.2691 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4032 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0867 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3912 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5149 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.2698 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.098 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3481 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.3474 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3939 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4796 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0816 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.4795 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4001 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.3999 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.2017 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7723 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.9984 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.5291 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 109.2967 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 111.2128 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 105.6892 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.587 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.6281 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 94.3053 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 118.9774 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 99.0079 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 98.6216 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.5156 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.0927 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.7764 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.5038 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 119.7793 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.0975 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.6099 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 118.9618 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 98.9943 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 116.6261 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 94.2821 calculate D2E/DX2 analytically ! ! A24 A(12,5,15) 98.6472 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.7812 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 111.1838 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 109.3097 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 110.5415 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 106.9825 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 105.7007 calculate D2E/DX2 analytically ! ! A31 A(1,10,18) 100.7882 calculate D2E/DX2 analytically ! ! A32 A(6,13,17) 100.8387 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 107.1327 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 89.7461 calculate D2E/DX2 analytically ! ! A35 A(5,15,22) 97.9035 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.6739 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 107.4948 calculate D2E/DX2 analytically ! ! A38 A(17,15,22) 120.0163 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.1421 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 89.7484 calculate D2E/DX2 analytically ! ! A41 A(2,16,20) 97.8597 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 126.681 calculate D2E/DX2 analytically ! ! A43 A(15,16,20) 107.499 calculate D2E/DX2 analytically ! ! A44 A(18,16,20) 120.0183 calculate D2E/DX2 analytically ! ! A45 A(13,17,15) 103.2135 calculate D2E/DX2 analytically ! ! A46 A(10,18,16) 103.2505 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 109.2817 calculate D2E/DX2 analytically ! ! A48 A(16,20,19) 107.4386 calculate D2E/DX2 analytically ! ! A49 A(16,20,21) 130.7785 calculate D2E/DX2 analytically ! ! A50 A(19,20,21) 121.7811 calculate D2E/DX2 analytically ! ! A51 A(15,22,19) 107.4425 calculate D2E/DX2 analytically ! ! A52 A(15,22,23) 130.765 calculate D2E/DX2 analytically ! ! A53 A(19,22,23) 121.7906 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.5415 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.2446 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 69.3615 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 86.6638 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -68.5501 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,16) -170.4332 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -158.7273 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,8) 46.0588 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,16) -55.8243 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0605 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -124.7536 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 118.9308 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) -118.8154 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,13) 116.3704 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,14) 0.0549 calculate D2E/DX2 analytically ! ! D16 D(10,1,6,5) 124.874 calculate D2E/DX2 analytically ! ! D17 D(10,1,6,13) 0.0599 calculate D2E/DX2 analytically ! ! D18 D(10,1,6,14) -116.2557 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,18) 35.8677 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,18) -90.1971 calculate D2E/DX2 analytically ! ! D21 D(9,1,10,18) 151.2992 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 35.3906 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -159.1259 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) -169.9753 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,7) -4.4917 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,4) -64.8286 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,7) 100.655 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,15) -64.5931 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,18) 63.9996 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,20) -175.7075 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,15) 56.2881 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,18) -175.1192 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,20) -54.8263 calculate D2E/DX2 analytically ! ! D34 D(8,2,16,15) 177.6308 calculate D2E/DX2 analytically ! ! D35 D(8,2,16,18) -53.7765 calculate D2E/DX2 analytically ! ! D36 D(8,2,16,20) 66.5164 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.0166 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) 165.5304 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,5) -165.5141 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,11) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -35.389 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,12) 169.9643 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) 64.8005 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) 159.1446 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,12) 4.4979 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,15) -100.6659 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.4601 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,13) 158.6239 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,14) -86.7561 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -171.3173 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,13) -46.1535 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,14) 68.4665 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,1) -69.4179 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,13) 55.7459 calculate D2E/DX2 analytically ! ! D55 D(15,5,6,14) 170.366 calculate D2E/DX2 analytically ! ! D56 D(4,5,15,16) -56.3516 calculate D2E/DX2 analytically ! ! D57 D(4,5,15,17) 175.0664 calculate D2E/DX2 analytically ! ! D58 D(4,5,15,22) 54.7726 calculate D2E/DX2 analytically ! ! D59 D(6,5,15,16) 64.5453 calculate D2E/DX2 analytically ! ! D60 D(6,5,15,17) -64.0367 calculate D2E/DX2 analytically ! ! D61 D(6,5,15,22) 175.6695 calculate D2E/DX2 analytically ! ! D62 D(12,5,15,16) -177.6814 calculate D2E/DX2 analytically ! ! D63 D(12,5,15,17) 53.7366 calculate D2E/DX2 analytically ! ! D64 D(12,5,15,22) -66.5572 calculate D2E/DX2 analytically ! ! D65 D(1,6,13,17) 90.2623 calculate D2E/DX2 analytically ! ! D66 D(5,6,13,17) -35.8018 calculate D2E/DX2 analytically ! ! D67 D(14,6,13,17) -151.227 calculate D2E/DX2 analytically ! ! D68 D(1,10,18,16) 18.3256 calculate D2E/DX2 analytically ! ! D69 D(6,13,17,15) -18.4409 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,2) 0.0327 calculate D2E/DX2 analytically ! ! D71 D(5,15,16,18) -102.9125 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,20) 104.3502 calculate D2E/DX2 analytically ! ! D73 D(17,15,16,2) 102.9635 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,18) 0.0183 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,20) -152.719 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,2) -104.3285 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,18) 152.7263 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,20) -0.011 calculate D2E/DX2 analytically ! ! D79 D(5,15,17,13) 36.847 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,13) -74.4988 calculate D2E/DX2 analytically ! ! D81 D(22,15,17,13) 135.836 calculate D2E/DX2 analytically ! ! D82 D(5,15,22,19) -105.2886 calculate D2E/DX2 analytically ! ! D83 D(5,15,22,23) 74.2104 calculate D2E/DX2 analytically ! ! D84 D(16,15,22,19) 5.5411 calculate D2E/DX2 analytically ! ! D85 D(16,15,22,23) -174.9598 calculate D2E/DX2 analytically ! ! D86 D(17,15,22,19) 160.408 calculate D2E/DX2 analytically ! ! D87 D(17,15,22,23) -20.0929 calculate D2E/DX2 analytically ! ! D88 D(2,16,18,10) -36.7986 calculate D2E/DX2 analytically ! ! D89 D(15,16,18,10) 74.5631 calculate D2E/DX2 analytically ! ! D90 D(20,16,18,10) -135.7384 calculate D2E/DX2 analytically ! ! D91 D(2,16,20,19) 105.302 calculate D2E/DX2 analytically ! ! D92 D(2,16,20,21) -74.2051 calculate D2E/DX2 analytically ! ! D93 D(15,16,20,19) -5.522 calculate D2E/DX2 analytically ! ! D94 D(15,16,20,21) 174.971 calculate D2E/DX2 analytically ! ! D95 D(18,16,20,19) -160.4175 calculate D2E/DX2 analytically ! ! D96 D(18,16,20,21) 20.0754 calculate D2E/DX2 analytically ! ! D97 D(22,19,20,16) 9.1375 calculate D2E/DX2 analytically ! ! D98 D(22,19,20,21) -171.3016 calculate D2E/DX2 analytically ! ! D99 D(20,19,22,15) -9.1443 calculate D2E/DX2 analytically ! ! D100 D(20,19,22,23) 171.3021 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 -2.397670 0.778962 -0.579590 2 6 0 -1.311025 1.365306 0.298489 3 6 0 -0.934495 0.700936 1.461519 4 6 0 -0.934871 -0.702256 1.461457 5 6 0 -1.311436 -1.366025 0.298209 6 6 0 -2.397259 -0.779301 -0.580309 7 1 0 -0.428736 1.240423 2.257767 8 1 0 -1.158029 2.439955 0.232573 9 1 0 -3.357300 1.141379 -0.187916 10 1 0 -2.324527 1.175705 -1.597700 11 1 0 -0.429411 -1.242133 2.257634 12 1 0 -1.158782 -2.440726 0.232234 13 1 0 -2.322820 -1.174590 -1.599021 14 1 0 -3.356988 -1.142817 -0.189925 15 6 0 0.382492 -0.696940 -1.056335 16 6 0 0.382026 0.696935 -1.056460 17 1 0 0.006302 -1.343216 -1.837981 18 1 0 0.005229 1.342857 -1.837947 19 8 0 2.070487 0.000631 0.377068 20 6 0 1.508661 1.142255 -0.207184 21 8 0 1.936417 2.242961 0.015523 22 6 0 1.509672 -1.141274 -0.207130 23 8 0 1.938190 -2.241734 0.015438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515129 0.000000 3 C 2.512587 1.391330 0.000000 4 C 2.915417 2.401832 1.403191 0.000000 5 C 2.559572 2.731330 2.401604 1.391235 0.000000 6 C 1.558264 2.559595 2.915448 2.512633 1.514943 7 H 3.484285 2.152394 1.086670 2.159695 3.378254 8 H 2.226031 1.087485 2.141136 3.381337 3.809635 9 H 1.098018 2.115177 2.963884 3.462309 3.272454 10 H 1.095127 2.158394 3.393584 3.849197 3.328846 11 H 4.001088 3.378495 2.159728 1.086672 2.152362 12 H 3.544050 3.809651 3.381048 2.140888 1.087491 13 H 2.204815 3.327964 3.848629 3.393527 2.158478 14 H 2.182972 3.273406 3.463403 2.964423 2.114800 15 C 3.183532 2.992725 3.166717 2.841610 2.269769 16 C 2.821497 2.269147 2.841384 3.167311 2.993116 17 H 3.444746 3.692688 3.993789 3.490405 2.510032 18 H 2.770444 2.509459 3.490217 3.994037 3.692534 19 O 4.635237 3.647346 3.270531 3.271410 3.648475 20 C 3.940824 2.873341 2.991379 3.486751 3.807865 21 O 4.613216 3.375830 3.565232 4.359968 4.863459 22 C 4.369595 3.807220 3.485983 2.992108 2.874810 23 O 5.317740 4.862947 4.359218 3.565872 3.377410 6 7 8 9 10 6 C 0.000000 7 H 4.001130 0.000000 8 H 3.544019 2.464174 0.000000 9 H 2.182811 3.816761 2.588417 0.000000 10 H 2.205090 4.296841 2.511761 1.747939 0.000000 11 H 3.484331 2.482557 4.264918 4.498264 4.929605 12 H 2.225844 4.264576 4.880680 4.223918 4.217368 13 H 1.095248 4.928961 4.216208 2.902599 2.350296 14 H 1.098009 4.499521 4.224947 2.284197 2.902301 15 C 2.821417 3.923613 3.724861 4.256714 3.335840 16 C 3.182831 3.454970 2.659228 3.864513 2.801355 17 H 2.770711 4.862057 4.467129 4.495525 3.440271 18 H 3.443421 4.119914 2.616074 3.750973 2.348068 19 O 4.635258 3.364554 4.049011 5.575068 4.959502 20 C 4.368960 3.136739 2.998108 4.866000 4.077743 21 O 5.316938 3.409793 3.108297 5.410944 4.679441 22 C 3.941370 3.937718 4.487223 5.375713 4.690753 23 O 4.614081 4.770304 5.617111 6.287212 5.696654 11 12 13 14 15 11 H 0.000000 12 H 2.463910 0.000000 13 H 4.296900 2.512286 0.000000 14 H 3.817213 2.587449 1.748161 0.000000 15 C 3.455258 2.660211 2.800244 3.864347 0.000000 16 C 3.924492 3.725552 3.333642 4.256265 1.393875 17 H 4.119966 2.616818 2.347412 3.750729 1.081741 18 H 4.862599 4.467221 3.437213 4.494335 2.216758 19 O 3.366078 4.050849 4.958550 5.575521 2.321762 20 C 3.939132 4.488440 4.688841 5.375537 2.317747 21 O 4.771801 5.618198 5.694515 6.286958 3.493792 22 C 3.137719 3.000378 4.077556 4.866691 1.479566 23 O 3.410598 3.110922 4.679902 5.411904 2.440346 16 17 18 19 20 16 C 0.000000 17 H 2.216790 0.000000 18 H 1.081625 2.686073 0.000000 19 O 2.321798 3.312587 3.312575 0.000000 20 C 1.479489 3.330788 2.227092 1.400108 0.000000 21 O 2.440385 4.474538 2.824009 2.275243 1.201718 22 C 2.317749 2.227235 3.330738 1.399910 2.283529 23 O 3.493765 2.823950 4.474446 2.275189 3.418397 21 22 23 21 O 0.000000 22 C 3.418294 0.000000 23 O 4.484696 1.201740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397408 0.779474 -0.580374 2 6 0 -1.310975 1.365541 0.298151 3 6 0 -0.935039 0.701037 1.461296 4 6 0 -0.935718 -0.702155 1.461170 5 6 0 -1.311977 -1.365789 0.297746 6 6 0 -2.397333 -0.778790 -0.581165 7 1 0 -0.429471 1.240378 2.257765 8 1 0 -1.157721 2.440160 0.232343 9 1 0 -3.357111 1.142080 -0.189055 10 1 0 -2.323785 1.176246 -1.598438 11 1 0 -0.430684 -1.242178 2.257518 12 1 0 -1.159531 -2.440520 0.231782 13 1 0 -2.322586 -1.174049 -1.599866 14 1 0 -3.357292 -1.142116 -0.191168 15 6 0 0.382619 -0.697010 -1.056112 16 6 0 0.382455 0.696865 -1.056174 17 1 0 0.006591 -1.343169 -1.837933 18 1 0 0.006100 1.342904 -1.837776 19 8 0 2.070210 0.000130 0.377976 20 6 0 1.508858 1.141902 -0.206442 21 8 0 1.936766 2.242506 0.016481 22 6 0 1.509374 -1.141626 -0.206492 23 8 0 1.937568 -2.242190 0.016192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238771 0.8473222 0.6465133 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2739074534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Diels Alder Cycloaddition\Endo TS\trying to get chk files to work\ENDO_TS_OPT_DFT_MODRED2_chktrial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396842 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.83D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.89D-04. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.57D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.98D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 110.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14548 -19.14543 -10.32363 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23145 -10.22563 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20984 -10.20932 -1.12096 -1.05654 Alpha occ. eigenvalues -- -1.01836 -0.87269 -0.81559 -0.77176 -0.77016 Alpha occ. eigenvalues -- -0.68413 -0.64118 -0.62292 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53477 -0.50384 -0.49398 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44482 -0.43823 -0.43491 -0.42616 Alpha occ. eigenvalues -- -0.42024 -0.39955 -0.38855 -0.38176 -0.36454 Alpha occ. eigenvalues -- -0.35776 -0.34488 -0.31579 -0.29679 -0.27216 Alpha occ. eigenvalues -- -0.26661 -0.24223 Alpha virt. eigenvalues -- -0.06782 -0.05265 0.01831 0.05334 0.05760 Alpha virt. eigenvalues -- 0.09717 0.10258 0.10572 0.12015 0.13758 Alpha virt. eigenvalues -- 0.14172 0.15264 0.16667 0.17507 0.17704 Alpha virt. eigenvalues -- 0.19840 0.21244 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30570 0.32444 0.38988 Alpha virt. eigenvalues -- 0.39924 0.42228 0.44299 0.45545 0.46122 Alpha virt. eigenvalues -- 0.48480 0.49904 0.52374 0.54085 0.54210 Alpha virt. eigenvalues -- 0.55885 0.56245 0.57122 0.59319 0.61786 Alpha virt. eigenvalues -- 0.62007 0.63274 0.64369 0.65594 0.67821 Alpha virt. eigenvalues -- 0.70074 0.71687 0.72970 0.75265 0.77414 Alpha virt. eigenvalues -- 0.77511 0.78679 0.81829 0.82091 0.82290 Alpha virt. eigenvalues -- 0.82942 0.83579 0.84460 0.85550 0.86020 Alpha virt. eigenvalues -- 0.86574 0.87611 0.89298 0.90773 0.92056 Alpha virt. eigenvalues -- 0.94369 0.94386 0.97247 0.99749 1.03097 Alpha virt. eigenvalues -- 1.04343 1.04427 1.07552 1.07796 1.08157 Alpha virt. eigenvalues -- 1.14903 1.15937 1.18239 1.19663 1.23762 Alpha virt. eigenvalues -- 1.24259 1.31785 1.35007 1.35629 1.37408 Alpha virt. eigenvalues -- 1.38490 1.40372 1.43683 1.45301 1.48583 Alpha virt. eigenvalues -- 1.50200 1.51589 1.52356 1.61567 1.63357 Alpha virt. eigenvalues -- 1.69138 1.71419 1.72019 1.72997 1.76305 Alpha virt. eigenvalues -- 1.77753 1.77917 1.79634 1.80458 1.82031 Alpha virt. eigenvalues -- 1.82439 1.84860 1.85980 1.86512 1.89827 Alpha virt. eigenvalues -- 1.92879 1.95302 1.96026 1.98625 2.01061 Alpha virt. eigenvalues -- 2.04060 2.05344 2.07162 2.08641 2.08803 Alpha virt. eigenvalues -- 2.13484 2.14455 2.22484 2.22555 2.26002 Alpha virt. eigenvalues -- 2.26690 2.29466 2.29533 2.31448 2.37109 Alpha virt. eigenvalues -- 2.37556 2.38751 2.41435 2.42272 2.46727 Alpha virt. eigenvalues -- 2.52141 2.57980 2.58152 2.62340 2.64347 Alpha virt. eigenvalues -- 2.65796 2.67068 2.67365 2.69203 2.69756 Alpha virt. eigenvalues -- 2.72628 2.81346 2.83413 2.89748 2.92082 Alpha virt. eigenvalues -- 2.99337 3.03251 3.08478 3.14583 3.23700 Alpha virt. eigenvalues -- 4.03865 4.09554 4.10945 4.17756 4.30269 Alpha virt. eigenvalues -- 4.34130 4.40726 4.41714 4.50895 4.54821 Alpha virt. eigenvalues -- 4.55456 4.74061 4.93945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061522 0.372809 -0.031230 -0.028352 -0.031963 0.327512 2 C 0.372809 4.989303 0.546590 -0.042806 -0.021648 -0.031943 3 C -0.031230 0.546590 4.896036 0.512043 -0.042789 -0.028391 4 C -0.028352 -0.042806 0.512043 4.895784 0.546678 -0.031222 5 C -0.031963 -0.021648 -0.042789 0.546678 4.988949 0.372830 6 C 0.327512 -0.031943 -0.028391 -0.031222 0.372830 5.061558 7 H 0.005056 -0.047004 0.372176 -0.045388 0.005498 -0.000086 8 H -0.045645 0.364711 -0.038213 0.006667 0.000226 0.004711 9 H 0.375156 -0.035597 -0.005820 0.001670 0.001680 -0.032145 10 H 0.364447 -0.033841 0.003597 0.000742 0.001404 -0.029447 11 H -0.000087 0.005498 -0.045395 0.372185 -0.047000 0.005057 12 H 0.004712 0.000227 0.006670 -0.038231 0.364737 -0.045668 13 H -0.029480 0.001397 0.000744 0.003591 -0.033837 0.364415 14 H -0.032124 0.001687 0.001665 -0.005806 -0.035624 0.375152 15 C -0.010340 -0.018673 -0.029951 -0.003658 0.100435 -0.012703 16 C -0.012708 0.100426 -0.003710 -0.029918 -0.018642 -0.010347 17 H -0.000386 0.000942 0.000616 0.000288 -0.009855 -0.003138 18 H -0.003130 -0.009874 0.000291 0.000614 0.000941 -0.000389 19 O -0.000007 -0.002025 0.003589 0.003567 -0.002012 -0.000007 20 C 0.000739 -0.005458 -0.002548 -0.000902 0.000233 0.000133 21 O 0.000089 -0.002600 -0.002272 0.000144 0.000023 0.000000 22 C 0.000133 0.000234 -0.000910 -0.002544 -0.005460 0.000740 23 O 0.000000 0.000023 0.000144 -0.002264 -0.002585 0.000089 7 8 9 10 11 12 1 C 0.005056 -0.045645 0.375156 0.364447 -0.000087 0.004712 2 C -0.047004 0.364711 -0.035597 -0.033841 0.005498 0.000227 3 C 0.372176 -0.038213 -0.005820 0.003597 -0.045395 0.006670 4 C -0.045388 0.006667 0.001670 0.000742 0.372185 -0.038231 5 C 0.005498 0.000226 0.001680 0.001404 -0.047000 0.364737 6 C -0.000086 0.004711 -0.032145 -0.029447 0.005057 -0.045668 7 H 0.557684 -0.006572 -0.000088 -0.000151 -0.006168 -0.000121 8 H -0.006572 0.559455 -0.000714 -0.001302 -0.000121 -0.000004 9 H -0.000088 -0.000714 0.570721 -0.037931 -0.000002 -0.000094 10 H -0.000151 -0.001302 -0.037931 0.587040 0.000012 -0.000142 11 H -0.006168 -0.000121 -0.000002 0.000012 0.557689 -0.006576 12 H -0.000121 -0.000004 -0.000094 -0.000142 -0.006576 0.559516 13 H 0.000013 -0.000143 0.004238 -0.009552 -0.000151 -0.001299 14 H -0.000002 -0.000094 -0.011445 0.004227 -0.000088 -0.000719 15 C -0.000077 0.001414 0.000186 0.001196 0.000663 -0.013579 16 C 0.000665 -0.013625 0.002097 -0.005195 -0.000077 0.001410 17 H 0.000007 -0.000042 0.000014 -0.000242 -0.000072 -0.000239 18 H -0.000073 -0.000240 0.000061 0.004555 0.000007 -0.000042 19 O -0.000304 0.000070 0.000000 0.000000 -0.000303 0.000070 20 C 0.001545 -0.000207 -0.000028 0.000255 -0.000065 -0.000021 21 O 0.000298 0.002781 -0.000001 0.000004 0.000002 0.000000 22 C -0.000066 -0.000021 0.000002 -0.000019 0.001541 -0.000205 23 O 0.000002 0.000000 0.000000 0.000000 0.000297 0.002758 13 14 15 16 17 18 1 C -0.029480 -0.032124 -0.010340 -0.012708 -0.000386 -0.003130 2 C 0.001397 0.001687 -0.018673 0.100426 0.000942 -0.009874 3 C 0.000744 0.001665 -0.029951 -0.003710 0.000616 0.000291 4 C 0.003591 -0.005806 -0.003658 -0.029918 0.000288 0.000614 5 C -0.033837 -0.035624 0.100435 -0.018642 -0.009855 0.000941 6 C 0.364415 0.375152 -0.012703 -0.010347 -0.003138 -0.000389 7 H 0.000013 -0.000002 -0.000077 0.000665 0.000007 -0.000073 8 H -0.000143 -0.000094 0.001414 -0.013625 -0.000042 -0.000240 9 H 0.004238 -0.011445 0.000186 0.002097 0.000014 0.000061 10 H -0.009552 0.004227 0.001196 -0.005195 -0.000242 0.004555 11 H -0.000151 -0.000088 0.000663 -0.000077 -0.000072 0.000007 12 H -0.001299 -0.000719 -0.013579 0.001410 -0.000239 -0.000042 13 H 0.587095 -0.037908 -0.005210 0.001201 0.004557 -0.000243 14 H -0.037908 0.570701 0.002097 0.000187 0.000061 0.000014 15 C -0.005210 0.002097 5.396751 0.368710 0.356111 -0.030380 16 C 0.001201 0.000187 0.368710 5.396690 -0.030392 0.356132 17 H 0.004557 0.000061 0.356111 -0.030392 0.527698 -0.002602 18 H -0.000243 0.000014 -0.030380 0.356132 -0.002602 0.527680 19 O 0.000000 0.000000 -0.099424 -0.099405 0.002654 0.002655 20 C -0.000019 0.000002 -0.030450 0.325444 0.003713 -0.026637 21 O 0.000000 0.000000 0.003664 -0.074175 -0.000034 0.000419 22 C 0.000256 -0.000028 0.325467 -0.030437 -0.026620 0.003713 23 O 0.000004 -0.000001 -0.074191 0.003664 0.000420 -0.000034 19 20 21 22 23 1 C -0.000007 0.000739 0.000089 0.000133 0.000000 2 C -0.002025 -0.005458 -0.002600 0.000234 0.000023 3 C 0.003589 -0.002548 -0.002272 -0.000910 0.000144 4 C 0.003567 -0.000902 0.000144 -0.002544 -0.002264 5 C -0.002012 0.000233 0.000023 -0.005460 -0.002585 6 C -0.000007 0.000133 0.000000 0.000740 0.000089 7 H -0.000304 0.001545 0.000298 -0.000066 0.000002 8 H 0.000070 -0.000207 0.002781 -0.000021 0.000000 9 H 0.000000 -0.000028 -0.000001 0.000002 0.000000 10 H 0.000000 0.000255 0.000004 -0.000019 0.000000 11 H -0.000303 -0.000065 0.000002 0.001541 0.000297 12 H 0.000070 -0.000021 0.000000 -0.000205 0.002758 13 H 0.000000 -0.000019 0.000000 0.000256 0.000004 14 H 0.000000 0.000002 0.000000 -0.000028 -0.000001 15 C -0.099424 -0.030450 0.003664 0.325467 -0.074191 16 C -0.099405 0.325444 -0.074175 -0.030437 0.003664 17 H 0.002654 0.003713 -0.000034 -0.026620 0.000420 18 H 0.002655 -0.026637 0.000419 0.003713 -0.000034 19 O 8.360538 0.215589 -0.065078 0.215645 -0.065075 20 C 0.215589 4.305716 0.610130 -0.025587 0.000059 21 O -0.065078 0.610130 7.984562 0.000057 -0.000027 22 C 0.215645 -0.025587 0.000057 4.305649 0.610137 23 O -0.065075 0.000059 -0.000027 0.610137 7.984589 Mulliken charges: 1 1 C -0.286721 2 C -0.132376 3 C -0.112932 4 C -0.112882 5 C -0.132217 6 C -0.286708 7 H 0.163157 8 H 0.166907 9 H 0.168041 10 H 0.150345 11 H 0.163154 12 H 0.166841 13 H 0.150332 14 H 0.168048 15 C -0.228058 16 C -0.227996 17 H 0.176543 18 H 0.176564 19 O -0.470737 20 C 0.628367 21 O -0.457984 22 C 0.628323 23 O -0.458009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031664 2 C 0.034531 3 C 0.050225 4 C 0.050272 5 C 0.034624 6 C 0.031671 15 C -0.051515 16 C -0.051432 19 O -0.470737 20 C 0.628367 21 O -0.457984 22 C 0.628323 23 O -0.458009 APT charges: 1 1 C 0.074836 2 C 0.113948 3 C -0.096202 4 C -0.096167 5 C 0.114176 6 C 0.074745 7 H 0.048038 8 H 0.003929 9 H -0.024411 10 H -0.020105 11 H 0.048059 12 H 0.003833 13 H -0.020087 14 H -0.024360 15 C -0.140549 16 C -0.140538 17 H 0.043436 18 H 0.043491 19 O -0.751930 20 C 1.079632 21 O -0.706598 22 C 1.079447 23 O -0.706623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030320 2 C 0.117877 3 C -0.048164 4 C -0.048108 5 C 0.118009 6 C 0.030298 15 C -0.097113 16 C -0.097047 19 O -0.751930 20 C 1.079632 21 O -0.706598 22 C 1.079447 23 O -0.706623 Electronic spatial extent (au): = 1920.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9135 Y= 0.0004 Z= -1.5529 Tot= 6.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1770 YY= -82.0840 ZZ= -69.1559 XY= 0.0052 XZ= -0.7042 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7047 YY= -4.6117 ZZ= 8.3164 XY= 0.0052 XZ= -0.7042 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7800 YYY= -0.0045 ZZZ= 1.7666 XYY= -27.6178 XXY= 0.0080 XXZ= -9.5879 XZZ= 7.9193 YZZ= -0.0023 YYZ= -1.0116 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1272.3284 YYYY= -846.9445 ZZZZ= -371.8513 XXXY= 0.0421 XXXZ= -3.5436 YYYX= 0.0222 YYYZ= -0.0192 ZZZX= 14.3353 ZZZY= -0.0096 XXYY= -393.5820 XXZZ= -282.9314 YYZZ= -183.2322 XXYZ= -0.0073 YYXZ= 1.2045 ZZXY= -0.0028 N-N= 8.132739074534D+02 E-N=-3.053918401400D+03 KE= 6.070993410903D+02 Exact polarizability: 116.735 0.003 120.959 -1.903 0.000 93.098 Approx polarizability: 182.107 0.010 232.775 -16.773 0.006 170.777 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 --- -446.1663 -13.7231 -0.0010 -0.0008 0.0002 5.2200 Low frequencies --- 11.9137 59.7550 118.2137 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2727249 23.6879022 7.2858399 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 -- -446.1657 59.7455 118.1930 Red. masses -- 7.5755 4.5322 6.0220 Frc consts -- 0.8885 0.0095 0.0496 IR Inten -- 1.4981 1.2852 0.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 2 6 0.28 -0.09 -0.24 -0.05 0.03 -0.14 0.18 0.02 -0.08 3 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 4 6 0.01 0.06 0.02 0.04 0.16 0.07 -0.10 0.04 0.04 5 6 0.28 0.09 -0.24 0.05 0.03 0.15 -0.18 0.02 0.08 6 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 7 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 8 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 9 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 10 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 11 1 -0.23 -0.01 0.12 0.09 0.27 0.11 -0.19 0.01 0.08 12 1 0.17 0.07 -0.14 0.12 0.03 0.23 -0.32 0.00 0.14 13 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 14 1 0.10 -0.02 0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 15 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 16 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 17 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 18 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 19 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 6 -0.04 0.01 0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 21 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 22 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 23 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 4 5 6 A A A Frequencies -- 125.9426 164.6473 175.3722 Red. masses -- 6.9812 4.9123 15.1685 Frc consts -- 0.0652 0.0785 0.2749 IR Inten -- 4.0231 0.0020 2.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 2 6 0.14 0.00 -0.06 0.23 -0.13 -0.12 0.01 0.00 0.00 3 6 0.26 0.00 -0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 4 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 5 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 6 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 7 1 0.36 0.00 -0.16 0.11 -0.13 -0.05 0.07 0.00 -0.02 8 1 0.15 -0.01 -0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 9 1 0.09 0.00 0.17 0.19 0.16 -0.15 0.01 0.00 0.04 10 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 11 1 0.36 0.00 -0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 12 1 0.15 0.01 -0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 13 1 -0.06 0.00 0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 14 1 0.09 0.00 0.17 -0.19 0.16 0.15 0.01 0.00 0.04 15 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 16 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 17 1 0.06 -0.01 -0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 18 1 0.06 0.01 -0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 19 8 -0.20 0.00 0.08 0.00 0.07 0.00 -0.53 0.00 0.55 20 6 -0.12 0.01 0.01 0.04 0.07 0.02 -0.07 -0.02 0.06 21 8 -0.21 0.01 0.15 0.08 0.07 -0.03 0.27 -0.08 -0.31 22 6 -0.11 -0.01 0.01 -0.04 0.07 -0.02 -0.07 0.02 0.06 23 8 -0.21 -0.01 0.15 -0.08 0.07 0.03 0.27 0.08 -0.31 7 8 9 A A A Frequencies -- 208.7479 242.1894 365.0929 Red. masses -- 1.9726 3.9025 3.2794 Frc consts -- 0.0506 0.1349 0.2575 IR Inten -- 1.0675 2.7869 0.1414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.11 0.23 0.00 -0.08 -0.03 0.00 0.11 2 6 0.05 -0.02 -0.07 0.08 0.01 0.10 0.10 -0.02 -0.05 3 6 0.05 0.04 -0.04 -0.07 0.00 0.15 -0.17 0.00 0.06 4 6 -0.05 0.04 0.04 -0.07 0.00 0.15 -0.17 0.00 0.06 5 6 -0.05 -0.02 0.07 0.08 -0.01 0.10 0.10 0.02 -0.05 6 6 0.09 -0.05 -0.11 0.23 0.00 -0.08 -0.03 0.00 0.11 7 1 0.11 0.05 -0.08 -0.20 0.00 0.23 -0.36 -0.01 0.19 8 1 0.03 -0.02 -0.13 0.10 0.00 0.12 0.17 -0.03 -0.08 9 1 -0.03 -0.22 0.42 0.15 -0.02 -0.25 0.04 -0.01 0.31 10 1 -0.40 0.09 0.14 0.40 0.00 -0.06 -0.23 0.00 0.09 11 1 -0.11 0.05 0.08 -0.20 0.00 0.23 -0.36 0.01 0.19 12 1 -0.03 -0.02 0.13 0.10 0.00 0.12 0.17 0.03 -0.08 13 1 0.40 0.09 -0.14 0.40 0.00 -0.06 -0.23 0.00 0.09 14 1 0.03 -0.22 -0.42 0.15 0.02 -0.25 0.04 0.01 0.31 15 6 0.02 0.03 -0.03 -0.03 0.01 -0.04 0.09 -0.01 -0.15 16 6 -0.02 0.03 0.03 -0.03 -0.01 -0.04 0.09 0.01 -0.15 17 1 -0.01 0.04 -0.02 -0.07 -0.01 0.00 0.11 0.00 -0.18 18 1 0.01 0.04 0.02 -0.07 0.01 0.00 0.11 0.00 -0.18 19 8 0.00 0.00 0.00 -0.07 0.00 -0.02 -0.05 0.00 -0.02 20 6 0.02 0.01 0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 21 8 0.05 0.00 0.00 -0.10 0.02 -0.06 0.04 -0.02 0.06 22 6 -0.02 0.01 -0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 23 8 -0.05 0.00 0.00 -0.10 -0.02 -0.06 0.04 0.02 0.06 10 11 12 A A A Frequencies -- 409.0518 414.7256 537.4238 Red. masses -- 9.1834 6.2765 4.5630 Frc consts -- 0.9053 0.6360 0.7765 IR Inten -- 7.9951 1.0968 0.4701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.07 0.04 -0.08 0.02 0.15 -0.16 0.11 2 6 0.05 0.00 -0.06 0.02 -0.02 0.03 0.13 0.03 0.08 3 6 -0.06 0.00 -0.02 0.11 -0.02 -0.03 -0.06 0.16 0.20 4 6 -0.06 0.00 -0.02 -0.11 -0.02 0.03 0.06 0.16 -0.20 5 6 0.05 0.00 -0.06 -0.02 -0.02 -0.03 -0.13 0.03 -0.08 6 6 -0.05 0.00 0.07 -0.04 -0.08 -0.02 -0.15 -0.16 -0.11 7 1 -0.10 -0.02 0.01 0.23 -0.07 -0.07 -0.23 0.06 0.38 8 1 0.12 -0.02 -0.11 0.04 -0.03 -0.04 -0.05 0.05 -0.08 9 1 0.02 0.00 0.23 0.04 -0.07 0.03 0.21 -0.10 0.18 10 1 -0.20 0.00 0.05 0.02 -0.06 0.03 0.11 -0.10 0.13 11 1 -0.10 0.02 0.01 -0.23 -0.07 0.07 0.23 0.06 -0.38 12 1 0.12 0.02 -0.11 -0.04 -0.03 0.04 0.05 0.05 0.08 13 1 -0.20 0.00 0.05 -0.02 -0.06 -0.03 -0.11 -0.10 -0.13 14 1 0.02 0.00 0.23 -0.04 -0.07 -0.03 -0.21 -0.10 -0.18 15 6 0.18 0.02 0.07 -0.25 -0.03 0.29 -0.02 0.02 -0.01 16 6 0.18 -0.02 0.07 0.25 -0.03 -0.29 0.02 0.02 0.01 17 1 0.26 -0.01 0.06 -0.20 -0.14 0.36 -0.04 0.04 -0.02 18 1 0.26 0.01 0.06 0.20 -0.14 -0.36 0.04 0.04 0.02 19 8 0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 20 6 0.08 0.02 0.09 0.12 0.07 -0.13 0.01 -0.02 0.00 21 8 -0.25 0.22 -0.24 0.03 0.06 0.14 -0.03 0.00 -0.02 22 6 0.08 -0.02 0.09 -0.12 0.07 0.13 -0.01 -0.02 0.00 23 8 -0.25 -0.22 -0.24 -0.03 0.06 -0.14 0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.2516 593.1911 600.5389 Red. masses -- 3.0970 6.0074 4.7771 Frc consts -- 0.5565 1.2455 1.0151 IR Inten -- 0.4062 0.1644 5.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.16 0.06 0.13 -0.03 0.04 -0.01 2 6 -0.07 0.05 0.10 0.02 0.31 -0.01 0.01 -0.02 -0.06 3 6 0.23 0.04 -0.03 -0.10 0.03 -0.21 -0.08 -0.05 -0.03 4 6 -0.23 0.04 0.03 -0.10 -0.03 -0.21 0.08 -0.05 0.03 5 6 0.07 0.05 -0.10 0.02 -0.31 -0.01 -0.01 -0.02 0.06 6 6 -0.02 -0.08 -0.02 0.16 -0.06 0.13 0.03 0.04 0.01 7 1 0.48 -0.04 -0.13 -0.06 -0.21 -0.07 -0.17 0.01 -0.01 8 1 -0.05 0.04 -0.02 0.12 0.30 -0.01 0.00 -0.01 0.04 9 1 -0.06 -0.06 -0.19 0.13 -0.11 0.21 0.01 0.00 0.12 10 1 0.21 -0.09 0.03 -0.08 -0.04 0.07 -0.15 0.05 -0.02 11 1 -0.48 -0.04 0.13 -0.06 0.21 -0.07 0.17 0.01 0.01 12 1 0.05 0.04 0.02 0.12 -0.30 -0.01 0.00 -0.01 -0.04 13 1 -0.21 -0.09 -0.03 -0.08 0.04 0.07 0.15 0.05 0.02 14 1 0.06 -0.06 0.19 0.13 0.11 0.21 -0.01 0.00 -0.12 15 6 -0.02 0.04 -0.06 -0.05 0.03 0.05 -0.20 0.12 -0.02 16 6 0.02 0.04 0.06 -0.05 -0.03 0.05 0.20 0.12 0.02 17 1 0.00 0.15 -0.16 -0.11 -0.04 0.14 -0.40 0.33 -0.10 18 1 0.00 0.15 0.16 -0.11 0.04 0.14 0.40 0.33 0.10 19 8 0.00 -0.04 0.00 0.05 0.00 -0.01 0.00 -0.13 0.00 20 6 -0.01 -0.03 0.05 -0.05 -0.08 0.05 0.15 -0.11 0.08 21 8 -0.04 0.00 -0.05 -0.01 -0.09 -0.02 -0.15 0.06 -0.10 22 6 0.01 -0.03 -0.05 -0.05 0.08 0.05 -0.15 -0.11 -0.08 23 8 0.04 0.00 0.05 -0.01 0.09 -0.02 0.15 0.06 0.10 16 17 18 A A A Frequencies -- 625.2490 717.7210 730.6281 Red. masses -- 9.3304 8.0431 4.0752 Frc consts -- 2.1491 2.4411 1.2817 IR Inten -- 3.6319 22.4848 17.4460 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.04 0.01 0.00 -0.01 0.00 0.01 0.00 2 6 -0.02 0.14 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 3 6 -0.02 0.00 -0.08 0.02 -0.03 -0.02 -0.03 0.00 0.00 4 6 -0.02 0.00 -0.08 -0.02 -0.03 0.02 -0.03 0.00 0.00 5 6 -0.02 -0.14 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 6 6 0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 7 1 -0.06 -0.09 0.00 0.03 -0.03 -0.03 0.19 -0.04 -0.12 8 1 -0.11 0.16 0.09 -0.12 0.03 0.11 0.16 -0.03 -0.09 9 1 0.02 -0.04 0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 10 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 11 1 -0.06 0.09 0.00 -0.03 -0.03 0.03 0.19 0.04 -0.12 12 1 -0.11 -0.16 0.09 0.12 0.03 -0.11 0.16 0.03 -0.09 13 1 0.00 0.03 0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 14 1 0.02 0.04 0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 15 6 -0.01 -0.05 0.07 0.14 0.35 0.14 -0.04 0.01 0.06 16 6 -0.01 0.05 0.07 -0.14 0.35 -0.14 -0.04 -0.01 0.06 17 1 -0.26 0.22 -0.04 -0.01 0.29 0.28 -0.44 -0.04 0.30 18 1 -0.26 -0.22 -0.04 0.01 0.29 -0.28 -0.44 0.04 0.30 19 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 0.15 20 6 0.04 0.33 -0.08 -0.12 -0.04 -0.27 0.21 -0.06 -0.23 21 8 0.10 0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 0.05 22 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 0.21 0.06 -0.23 23 8 0.10 -0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 19 20 21 A A A Frequencies -- 746.7333 759.7749 814.3700 Red. masses -- 1.2803 8.4075 1.2319 Frc consts -- 0.4206 2.8595 0.4814 IR Inten -- 15.5398 1.8797 30.8076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.04 0.00 0.00 -0.05 0.03 0.04 2 6 0.01 -0.03 0.00 0.02 0.00 -0.02 0.01 0.05 0.01 3 6 -0.06 0.01 0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.02 4 6 -0.06 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.00 0.01 5 6 0.01 0.03 0.00 -0.02 0.00 0.02 0.01 -0.05 0.01 6 6 0.00 -0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.04 7 1 0.41 -0.06 -0.23 -0.07 0.00 0.01 0.13 -0.08 -0.03 8 1 0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 0.04 -0.02 9 1 -0.01 0.01 -0.02 0.08 0.01 0.10 -0.11 0.21 -0.29 10 1 0.03 0.01 0.00 -0.06 0.01 0.00 0.26 -0.19 -0.02 11 1 0.41 0.06 -0.23 0.07 0.00 -0.01 0.13 0.08 -0.03 12 1 0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 -0.04 -0.02 13 1 0.03 -0.01 0.00 0.06 0.01 0.00 0.26 0.19 -0.02 14 1 -0.01 -0.01 -0.02 -0.08 0.01 -0.10 -0.11 -0.21 -0.29 15 6 0.01 0.02 0.00 -0.13 0.05 0.21 -0.02 -0.02 0.01 16 6 0.01 -0.02 0.00 0.13 0.05 -0.21 -0.02 0.02 0.01 17 1 -0.14 -0.01 0.11 -0.28 0.11 0.23 0.34 0.10 -0.28 18 1 -0.14 0.01 0.11 0.28 0.11 -0.23 0.35 -0.10 -0.28 19 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 20 6 -0.04 0.02 0.04 -0.38 0.05 0.32 0.02 -0.01 -0.02 21 8 0.02 0.01 -0.01 0.08 -0.06 -0.09 -0.01 0.00 0.00 22 6 -0.04 -0.02 0.04 0.38 0.05 -0.32 0.02 0.01 -0.02 23 8 0.02 -0.01 -0.01 -0.08 -0.06 0.09 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6473 846.9667 863.6775 Red. masses -- 2.7102 1.5537 1.3086 Frc consts -- 1.1231 0.6567 0.5751 IR Inten -- 0.6493 0.5470 20.5775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 -0.14 0.07 -0.02 0.00 0.07 -0.03 -0.01 2 6 0.05 0.11 0.05 0.02 0.07 -0.02 -0.05 -0.02 0.01 3 6 0.04 0.01 0.07 0.05 -0.04 -0.09 -0.04 -0.01 0.01 4 6 0.04 -0.01 0.07 -0.05 -0.04 0.09 -0.04 0.01 0.01 5 6 0.05 -0.11 0.05 -0.02 0.07 0.02 -0.05 0.02 0.00 6 6 -0.08 -0.16 -0.14 -0.07 -0.02 0.00 0.07 0.03 -0.01 7 1 0.05 -0.04 0.10 -0.26 0.02 0.06 0.27 -0.03 -0.17 8 1 0.26 0.09 0.13 -0.46 0.16 0.33 -0.14 -0.01 0.03 9 1 -0.06 -0.09 0.14 0.14 -0.02 0.16 0.07 -0.25 0.20 10 1 -0.32 0.40 -0.07 -0.10 -0.01 -0.01 -0.14 0.17 0.06 11 1 0.05 0.04 0.10 0.26 0.02 -0.06 0.27 0.03 -0.17 12 1 0.27 -0.09 0.12 0.46 0.16 -0.33 -0.14 0.01 0.03 13 1 -0.32 -0.40 -0.07 0.11 -0.01 0.01 -0.14 -0.17 0.06 14 1 -0.06 0.09 0.14 -0.14 -0.01 -0.16 0.08 0.25 0.20 15 6 -0.01 0.00 0.00 0.01 -0.03 -0.02 -0.02 -0.01 0.03 16 6 -0.01 0.00 0.00 -0.01 -0.03 0.02 -0.02 0.01 0.03 17 1 0.08 0.04 -0.08 0.00 -0.04 0.00 0.33 0.13 -0.27 18 1 0.08 -0.04 -0.08 0.00 -0.04 0.00 0.34 -0.13 -0.27 19 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8088 902.5891 915.5452 Red. masses -- 8.3373 3.5754 2.5860 Frc consts -- 3.9243 1.7161 1.2771 IR Inten -- 4.6161 135.6525 13.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 2 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 3 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 4 6 0.02 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 5 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 6 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 7 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 8 1 0.06 -0.01 -0.04 0.01 0.07 0.09 -0.09 -0.11 -0.11 9 1 -0.01 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 10 1 -0.01 -0.02 -0.01 -0.02 -0.12 -0.06 0.14 0.21 0.14 11 1 -0.17 -0.05 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 12 1 0.06 0.02 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 13 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 14 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 15 6 0.31 0.04 0.28 0.00 0.02 -0.03 -0.06 0.01 -0.01 16 6 0.31 -0.03 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 17 1 0.28 0.14 0.23 -0.49 -0.03 0.25 0.18 0.19 -0.29 18 1 0.30 -0.15 0.22 0.48 -0.02 -0.25 -0.18 0.19 0.29 19 8 -0.33 0.01 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 21 8 -0.07 -0.09 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 22 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 23 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 28 29 30 A A A Frequencies -- 939.0700 983.4263 988.8623 Red. masses -- 1.4662 1.7905 1.2807 Frc consts -- 0.7618 1.0202 0.7378 IR Inten -- 0.2913 5.7652 4.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 2 6 -0.03 -0.08 -0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 3 6 0.01 0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 4 6 -0.01 0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 5 6 0.03 -0.08 0.01 0.00 0.09 0.00 0.07 0.02 -0.01 6 6 -0.02 0.03 -0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 7 1 0.04 0.09 -0.06 0.51 -0.12 -0.37 0.28 -0.11 -0.16 8 1 -0.24 -0.05 0.01 0.05 0.08 0.03 -0.35 0.07 0.41 9 1 0.01 0.11 -0.04 0.09 -0.07 0.08 0.04 0.17 0.01 10 1 0.20 0.12 0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 11 1 -0.04 0.09 0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 12 1 0.24 -0.05 -0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 13 1 -0.20 0.12 -0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 14 1 -0.01 0.11 0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 15 6 0.07 0.01 -0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 16 6 -0.07 0.01 0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 17 1 -0.39 -0.19 0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 18 1 0.39 -0.19 -0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 20 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.3572 1028.9964 1053.0497 Red. masses -- 1.6596 2.6749 1.8143 Frc consts -- 1.0260 1.6687 1.1854 IR Inten -- 1.7143 2.4780 7.7394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.08 0.04 0.15 0.05 -0.07 -0.01 0.13 2 6 0.04 -0.07 -0.02 -0.05 -0.13 0.04 0.08 0.02 -0.05 3 6 0.00 0.05 0.10 -0.01 -0.10 -0.13 -0.05 0.00 -0.03 4 6 0.00 0.05 -0.10 -0.01 0.10 -0.13 0.05 -0.01 0.03 5 6 -0.04 -0.07 0.02 -0.05 0.13 0.04 -0.08 0.02 0.05 6 6 0.04 0.03 0.08 0.04 -0.15 0.05 0.07 -0.01 -0.13 7 1 0.37 -0.05 -0.07 -0.23 -0.06 -0.04 0.02 -0.01 -0.07 8 1 -0.44 0.02 0.26 0.25 -0.17 0.24 -0.20 0.07 0.16 9 1 0.02 0.03 0.07 0.04 0.17 0.03 -0.22 0.07 -0.32 10 1 -0.16 0.02 -0.10 0.21 0.31 0.13 0.35 -0.13 0.11 11 1 -0.37 -0.05 0.07 -0.23 0.06 -0.04 -0.02 0.00 0.07 12 1 0.44 0.02 -0.26 0.25 0.17 0.24 0.20 0.07 -0.16 13 1 0.16 0.02 0.10 0.21 -0.31 0.13 -0.35 -0.13 -0.11 14 1 -0.02 0.03 -0.07 0.04 -0.17 0.03 0.22 0.07 0.32 15 6 -0.03 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 16 6 0.03 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.04 17 1 0.10 0.05 -0.11 0.01 0.15 -0.11 0.26 0.02 -0.10 18 1 -0.10 0.05 0.11 0.01 -0.15 -0.11 -0.26 0.02 0.10 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0960 1084.0402 1114.5121 Red. masses -- 1.2491 2.4706 1.7508 Frc consts -- 0.8317 1.7106 1.2813 IR Inten -- 6.4715 35.3353 0.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 0.04 0.11 0.03 2 6 0.04 0.00 0.00 -0.03 0.00 0.02 -0.04 0.01 -0.07 3 6 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 0.10 0.05 4 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.05 5 6 0.04 0.00 -0.01 0.03 0.00 -0.02 -0.04 -0.01 -0.07 6 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 0.04 -0.11 0.03 7 1 0.05 0.02 -0.03 0.01 0.01 0.01 -0.03 0.44 -0.14 8 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 -0.26 0.03 -0.24 9 1 0.03 0.08 0.01 0.07 -0.02 0.08 0.10 0.26 0.06 10 1 -0.03 -0.06 -0.03 -0.10 0.04 -0.03 0.11 0.16 0.05 11 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 -0.03 -0.44 -0.15 12 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 -0.26 -0.03 -0.24 13 1 -0.03 0.07 -0.03 0.10 0.04 0.03 0.11 -0.16 0.05 14 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 0.10 -0.27 0.06 15 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 16 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 17 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 -0.02 0.01 18 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 0.02 0.01 19 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 22 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1186.9523 1192.3749 1236.3962 Red. masses -- 1.1898 1.0424 1.1240 Frc consts -- 0.9876 0.8732 1.0124 IR Inten -- 1.0489 2.1167 18.9193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.04 2 6 0.03 -0.04 0.06 0.00 0.00 0.02 -0.04 -0.01 0.03 3 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 0.01 -0.02 0.00 4 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 0.01 0.02 0.00 5 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 -0.04 0.01 0.03 6 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.02 0.00 -0.04 7 1 -0.07 0.36 -0.21 -0.07 0.40 -0.23 0.02 -0.18 0.10 8 1 0.28 -0.05 0.47 0.24 -0.02 0.31 0.02 -0.03 -0.12 9 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 0.29 0.43 0.24 10 1 -0.03 -0.06 -0.03 -0.15 -0.27 -0.12 -0.18 -0.23 -0.14 11 1 0.07 0.35 0.21 -0.08 -0.41 -0.23 0.02 0.18 0.10 12 1 -0.28 -0.05 -0.46 0.25 0.02 0.32 0.02 0.03 -0.12 13 1 0.03 -0.05 0.03 -0.15 0.27 -0.12 -0.18 0.23 -0.14 14 1 0.04 -0.11 0.01 0.03 0.00 0.03 0.29 -0.43 0.24 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 17 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 0.08 -0.04 0.00 18 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 0.08 0.04 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9391 1291.2955 1318.8049 Red. masses -- 7.5942 1.0896 1.9940 Frc consts -- 7.1820 1.0704 2.0434 IR Inten -- 254.7946 1.4173 3.5848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.04 -0.01 0.04 0.07 0.13 0.04 2 6 -0.01 0.01 -0.03 -0.02 0.00 0.01 -0.07 -0.02 -0.09 3 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 -0.06 0.06 4 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 0.06 0.06 5 6 -0.01 -0.01 -0.03 0.02 0.00 -0.02 -0.07 0.02 -0.08 6 6 0.00 -0.01 0.02 0.04 -0.01 -0.04 0.06 -0.12 0.04 7 1 -0.02 0.09 -0.04 0.01 0.03 -0.02 0.05 -0.15 0.12 8 1 0.03 0.01 0.08 0.03 -0.01 0.02 -0.04 -0.01 0.03 9 1 -0.11 -0.18 -0.09 0.18 0.48 0.13 -0.16 -0.29 -0.13 10 1 0.03 0.02 0.03 -0.11 -0.42 -0.13 -0.24 -0.42 -0.19 11 1 -0.02 -0.09 -0.04 -0.01 0.03 0.02 0.05 0.15 0.12 12 1 0.03 -0.01 0.08 -0.03 -0.01 -0.02 -0.03 0.01 0.03 13 1 0.03 -0.02 0.03 0.11 -0.42 0.12 -0.24 0.42 -0.20 14 1 -0.11 0.18 -0.09 -0.18 0.49 -0.13 -0.16 0.28 -0.13 15 6 0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 -0.04 -0.01 16 6 0.14 0.07 0.10 0.00 0.00 0.01 0.02 0.04 -0.01 17 1 0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 0.06 -0.02 18 1 0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 -0.06 -0.02 19 8 0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.31 0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 0.02 21 8 0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 6 -0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 0.01 0.02 23 8 0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4183 1371.6396 1407.2667 Red. masses -- 1.8401 1.3193 1.5857 Frc consts -- 1.9479 1.4624 1.8502 IR Inten -- 0.5666 0.4858 2.6922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 2 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 3 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.06 0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.06 -0.01 5 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 6 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 7 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 8 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 -0.18 0.05 -0.32 9 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 0.08 0.19 0.09 10 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 0.12 0.24 0.06 11 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.06 0.39 0.25 12 1 -0.01 0.00 0.00 0.18 -0.01 0.27 0.18 0.05 0.31 13 1 0.03 -0.08 0.03 0.19 -0.35 0.15 -0.12 0.24 -0.06 14 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 -0.08 0.19 -0.09 15 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 16 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 17 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 18 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.8488 1482.3816 1516.1377 Red. masses -- 3.0429 1.9541 1.1120 Frc consts -- 3.7013 2.5299 1.5061 IR Inten -- 26.3889 3.2964 3.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.01 0.04 -0.01 0.03 -0.04 0.03 2 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 0.01 -0.02 3 6 -0.01 0.07 -0.04 -0.02 -0.09 -0.05 0.01 -0.01 0.03 4 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 -0.01 -0.01 -0.03 5 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 0.01 0.02 6 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 7 1 -0.01 -0.10 0.07 -0.08 0.21 -0.23 -0.01 0.07 -0.02 8 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 0.02 0.01 0.03 9 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 -0.07 0.24 -0.42 10 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 -0.44 0.22 0.07 11 1 -0.01 0.09 0.06 -0.08 -0.21 -0.23 0.01 0.07 0.02 12 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 -0.02 0.01 -0.03 13 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 0.44 0.22 -0.07 14 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 0.07 0.23 0.42 15 6 -0.05 0.25 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 16 6 -0.05 -0.25 0.00 0.01 0.08 0.00 0.00 0.00 0.00 17 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 -0.01 0.00 0.00 18 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.4837 1558.1461 1589.3118 Red. masses -- 1.3529 2.6043 3.3556 Frc consts -- 1.8793 3.7252 4.9939 IR Inten -- 7.8846 3.2063 9.4545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.03 0.03 0.01 0.02 -0.01 0.00 -0.02 2 6 0.01 -0.03 0.02 0.03 -0.08 0.05 0.09 -0.08 0.19 3 6 0.00 0.08 -0.03 -0.02 0.21 -0.07 -0.08 0.11 -0.20 4 6 0.00 -0.08 -0.03 -0.01 -0.21 -0.07 0.08 0.11 0.20 5 6 0.01 0.03 0.02 0.03 0.08 0.05 -0.09 -0.08 -0.19 6 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 0.01 0.00 0.02 7 1 0.02 -0.08 0.08 0.03 -0.21 0.19 0.00 -0.44 0.11 8 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 -0.17 -0.09 -0.23 9 1 0.05 -0.25 0.40 -0.10 0.10 -0.35 -0.04 0.08 -0.15 10 1 0.42 -0.23 -0.08 -0.42 0.08 0.00 -0.25 0.02 -0.04 11 1 0.02 0.08 0.08 0.03 0.21 0.19 0.00 -0.44 -0.11 12 1 -0.01 0.02 0.03 0.01 0.08 0.08 0.17 -0.09 0.23 13 1 0.42 0.23 -0.08 -0.42 -0.08 0.00 0.25 0.02 0.04 14 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 0.04 0.08 0.15 15 6 0.00 -0.06 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 16 6 0.00 0.06 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 17 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 -0.03 0.00 0.02 18 1 -0.05 -0.02 -0.05 -0.03 -0.03 -0.10 0.03 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8619 1913.3602 3034.4249 Red. masses -- 12.7589 12.5318 1.0699 Frc consts -- 25.8355 27.0306 5.8044 IR Inten -- 569.9572 271.3070 16.9508 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 -0.05 0.02 0.01 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 7 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.04 0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 9 1 -0.01 -0.01 0.00 0.01 0.02 0.00 0.59 -0.21 -0.25 10 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.18 11 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.04 0.00 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.19 14 1 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 0.25 15 6 -0.03 0.05 -0.03 -0.04 0.05 -0.02 0.00 0.00 0.00 16 6 0.03 0.05 0.03 -0.04 -0.05 -0.02 0.00 0.00 0.00 17 1 0.05 -0.11 0.04 0.06 -0.12 0.03 0.00 0.00 0.00 18 1 -0.05 -0.11 -0.04 0.06 0.12 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 20 6 -0.25 -0.50 -0.15 0.23 0.53 0.13 0.00 0.00 0.00 21 8 0.14 0.34 0.08 -0.13 -0.32 -0.07 0.00 0.00 0.00 22 6 0.26 -0.50 0.15 0.23 -0.53 0.13 0.00 0.00 0.00 23 8 -0.14 0.34 -0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.5344 3075.6367 3094.9429 Red. masses -- 1.0663 1.0949 1.0978 Frc consts -- 5.8464 6.1025 6.1955 IR Inten -- 35.9464 8.9497 30.8268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 9 1 0.57 -0.20 -0.25 -0.15 0.06 0.05 -0.23 0.09 0.09 10 1 -0.03 -0.09 0.25 -0.05 -0.23 0.62 -0.05 -0.24 0.63 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 1 -0.04 0.09 0.26 0.06 -0.24 -0.65 -0.05 0.22 0.59 14 1 0.57 0.20 -0.24 0.18 0.07 -0.06 -0.23 -0.09 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4407 3189.8864 3200.6394 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5929 IR Inten -- 1.5937 1.0644 10.2909 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 -0.06 0.00 -0.01 -0.04 0.00 3 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 4 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.21 -0.23 -0.34 -0.13 -0.14 -0.20 0.25 0.26 0.39 8 1 0.08 0.52 -0.03 0.10 0.64 -0.04 0.07 0.45 -0.03 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 11 1 0.21 -0.23 0.34 -0.12 0.14 -0.20 -0.25 0.26 -0.40 12 1 -0.08 0.53 0.03 0.10 -0.64 -0.04 -0.07 0.45 0.03 13 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 18 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3212.0539 3250.5011 3264.9202 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7818 6.9018 IR Inten -- 5.6999 0.8530 0.6312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.02 -0.03 0.04 0.02 -0.04 0.05 17 1 0.00 0.00 0.00 0.26 0.43 0.52 -0.24 -0.41 -0.48 18 1 0.00 0.00 0.00 -0.25 0.40 -0.49 -0.26 0.44 -0.52 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.609812129.935002791.49913 X 0.99985 0.00000 0.01720 Y 0.00000 1.00000 -0.00001 Z -0.01720 0.00001 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04067 0.03103 Rotational constants (GHZ): 1.22388 0.84732 0.64651 1 imaginary frequencies ignored. Zero-point vibrational energy 475867.5 (Joules/Mol) 113.73506 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.96 170.05 181.20 236.89 252.32 (Kelvin) 300.34 348.46 525.29 588.53 596.70 773.23 794.57 853.47 864.04 899.59 1032.64 1051.21 1074.38 1093.15 1171.70 1206.62 1218.59 1242.64 1285.99 1298.62 1317.26 1351.11 1414.93 1422.75 1473.82 1480.49 1515.10 1529.56 1559.69 1603.53 1707.76 1715.56 1778.90 1822.84 1857.88 1897.46 1928.56 1973.48 2024.74 2067.30 2132.81 2181.38 2209.22 2241.82 2286.66 2667.29 2752.90 4365.86 4389.03 4425.15 4452.93 4583.13 4589.53 4605.00 4621.42 4676.74 4697.49 Zero-point correction= 0.181248 (Hartree/Particle) Thermal correction to Energy= 0.191603 Thermal correction to Enthalpy= 0.192548 Thermal correction to Gibbs Free Energy= 0.145059 Sum of electronic and zero-point Energies= -612.502148 Sum of electronic and thermal Energies= -612.491793 Sum of electronic and thermal Enthalpies= -612.490849 Sum of electronic and thermal Free Energies= -612.538337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.233 40.811 99.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.551 Vibrational 118.455 34.850 27.959 Vibration 1 0.597 1.973 4.466 Vibration 2 0.608 1.934 3.130 Vibration 3 0.611 1.927 3.007 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.377 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.776 1.787 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.892 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.189428D-66 -66.722555 -153.634361 Total V=0 0.442309D+17 16.645726 38.328200 Vib (Bot) 0.191356D-80 -80.718158 -185.860427 Vib (Bot) 1 0.345648D+01 0.538634 1.240250 Vib (Bot) 2 0.172973D+01 0.237979 0.547967 Vib (Bot) 3 0.162034D+01 0.209606 0.482635 Vib (Bot) 4 0.122609D+01 0.088523 0.203833 Vib (Bot) 5 0.114709D+01 0.059598 0.137228 Vib (Bot) 6 0.951941D+00 -0.021390 -0.049252 Vib (Bot) 7 0.808807D+00 -0.092155 -0.212195 Vib (Bot) 8 0.500328D+00 -0.300745 -0.692491 Vib (Bot) 9 0.432824D+00 -0.363688 -0.837423 Vib (Bot) 10 0.425087D+00 -0.371522 -0.855460 Vib (Bot) 11 0.295522D+00 -0.529410 -1.219011 Vib (Bot) 12 0.283554D+00 -0.547364 -1.260353 Vib (Bot) 13 0.253484D+00 -0.596049 -1.372454 Vib (Bot) 14 0.248505D+00 -0.604665 -1.392292 Vib (V=0) 0.446810D+03 2.650123 6.102134 Vib (V=0) 1 0.399245D+01 0.601240 1.384406 Vib (V=0) 2 0.230055D+01 0.361832 0.833148 Vib (V=0) 3 0.219573D+01 0.341579 0.786514 Vib (V=0) 4 0.182412D+01 0.261054 0.601100 Vib (V=0) 5 0.175133D+01 0.243367 0.560373 Vib (V=0) 6 0.157526D+01 0.197353 0.454423 Vib (V=0) 7 0.145088D+01 0.161631 0.372169 Vib (V=0) 8 0.120734D+01 0.081829 0.188419 Vib (V=0) 9 0.116131D+01 0.064950 0.149553 Vib (V=0) 10 0.115628D+01 0.063062 0.145205 Vib (V=0) 11 0.108080D+01 0.033747 0.077705 Vib (V=0) 12 0.107481D+01 0.031330 0.072141 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105835D+01 0.024629 0.056711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105995D+07 6.025287 13.873736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038571 0.000018605 0.000011682 2 6 -0.000066630 -0.000081341 0.000152523 3 6 -0.000012599 0.000097849 -0.000130123 4 6 0.000015955 -0.000001619 -0.000142139 5 6 0.000029982 -0.000022025 0.000127894 6 6 0.000006501 0.000015358 -0.000146388 7 1 0.000004851 0.000000486 -0.000003269 8 1 0.000000885 -0.000002167 0.000012053 9 1 0.000009830 0.000014108 -0.000003547 10 1 -0.000000751 -0.000030190 -0.000009920 11 1 -0.000002564 0.000001520 -0.000005309 12 1 0.000004650 0.000001010 -0.000017414 13 1 -0.000016274 -0.000002535 0.000084256 14 1 -0.000017687 0.000012428 -0.000034759 15 6 0.000072902 0.000013697 -0.000069797 16 6 0.000036787 -0.000070959 0.000021138 17 1 -0.000005690 0.000024060 0.000063585 18 1 -0.000026386 0.000018673 -0.000005145 19 8 -0.000002072 0.000051232 0.000010991 20 6 0.000016109 -0.000022019 0.000063804 21 8 -0.000005292 0.000014052 -0.000008514 22 6 -0.000094188 -0.000046255 0.000027860 23 8 0.000013111 -0.000003967 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152523 RMS 0.000050583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162474 RMS 0.000021558 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 --- -0.02133 0.00091 0.00214 0.00515 0.00589 Eigenvalues --- 0.00949 0.01010 0.01311 0.01411 0.01473 Eigenvalues --- 0.01505 0.01718 0.01781 0.02040 0.02484 Eigenvalues --- 0.02536 0.02736 0.03207 0.03456 0.03835 Eigenvalues --- 0.03868 0.04080 0.04084 0.04334 0.04575 Eigenvalues --- 0.04738 0.05628 0.05763 0.06162 0.06990 Eigenvalues --- 0.07067 0.08935 0.10738 0.11594 0.11920 Eigenvalues --- 0.12829 0.13180 0.14770 0.17183 0.21509 Eigenvalues --- 0.21664 0.23681 0.24207 0.25664 0.26976 Eigenvalues --- 0.29032 0.30241 0.30316 0.32820 0.33085 Eigenvalues --- 0.33518 0.33743 0.35313 0.35774 0.35902 Eigenvalues --- 0.35940 0.36069 0.36163 0.40425 0.41808 Eigenvalues --- 0.43684 0.90872 0.91773 Eigenvectors required to have negative eigenvalues: R14 R7 D22 D41 D75 1 -0.52982 -0.52966 0.14361 -0.14357 0.13912 D77 D47 D1 D23 D44 1 -0.13905 0.13626 -0.13620 0.13128 -0.13124 Angle between quadratic step and forces= 78.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062780 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86318 -0.00002 0.00000 -0.00010 -0.00010 2.86308 R2 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R3 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R4 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R5 2.62923 -0.00016 0.00000 -0.00016 -0.00016 2.62908 R6 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R7 4.28807 0.00000 0.00000 -0.00150 -0.00150 4.28657 R8 2.65165 0.00002 0.00000 -0.00022 -0.00022 2.65142 R9 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R10 2.62905 -0.00009 0.00000 0.00002 0.00002 2.62908 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.86283 0.00004 0.00000 0.00026 0.00026 2.86308 R13 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R14 4.28924 -0.00007 0.00000 -0.00272 -0.00272 4.28652 R15 2.06972 -0.00008 0.00000 -0.00025 -0.00025 2.06947 R16 2.07494 0.00000 0.00000 0.00002 0.00002 2.07495 R17 4.43720 0.00000 0.00000 -0.00065 -0.00065 4.43655 R18 4.43597 0.00003 0.00000 0.00062 0.00062 4.43659 R19 2.63404 -0.00003 0.00000 0.00019 0.00019 2.63423 R20 2.04419 -0.00004 0.00000 -0.00014 -0.00014 2.04405 R21 2.79598 -0.00003 0.00000 -0.00012 -0.00012 2.79585 R22 2.04397 0.00003 0.00000 0.00008 0.00008 2.04405 R23 2.79583 0.00001 0.00000 0.00002 0.00002 2.79585 R24 2.64582 -0.00003 0.00000 -0.00012 -0.00012 2.64570 R25 2.64545 0.00004 0.00000 0.00025 0.00025 2.64570 R26 2.27092 0.00001 0.00000 0.00003 0.00003 2.27094 R27 2.27096 0.00001 0.00000 -0.00001 -0.00001 2.27094 A1 1.96825 0.00001 0.00000 0.00000 0.00000 1.96825 A2 1.86747 -0.00001 0.00000 -0.00006 -0.00006 1.86741 A3 1.92910 0.00002 0.00000 0.00012 0.00012 1.92922 A4 1.90759 0.00001 0.00000 0.00012 0.00012 1.90771 A5 1.94103 -0.00002 0.00000 -0.00020 -0.00020 1.94083 A6 1.84463 0.00000 0.00000 0.00002 0.00002 1.84465 A7 2.08719 0.00003 0.00000 0.00026 0.00026 2.08745 A8 2.03554 -0.00001 0.00000 -0.00007 -0.00007 2.03547 A9 1.64594 0.00000 0.00000 0.00008 0.00008 1.64602 A10 2.07655 -0.00001 0.00000 -0.00019 -0.00019 2.07636 A11 1.72801 -0.00003 0.00000 -0.00040 -0.00040 1.72761 A12 1.72127 0.00001 0.00000 0.00034 0.00034 1.72162 A13 2.06849 0.00000 0.00000 -0.00012 -0.00012 2.06836 A14 2.09601 0.00000 0.00000 0.00002 0.00002 2.09603 A15 2.09049 0.00000 0.00000 0.00004 0.00004 2.09053 A16 2.06828 0.00003 0.00000 0.00008 0.00008 2.06836 A17 2.09054 -0.00001 0.00000 -0.00001 -0.00001 2.09053 A18 2.09610 -0.00002 0.00000 -0.00006 -0.00006 2.09603 A19 2.08759 -0.00001 0.00000 -0.00014 -0.00014 2.08744 A20 2.07628 0.00002 0.00000 0.00008 0.00008 2.07636 A21 1.72778 -0.00004 0.00000 -0.00016 -0.00016 1.72762 A22 2.03551 0.00000 0.00000 -0.00004 -0.00004 2.03547 A23 1.64553 0.00001 0.00000 0.00050 0.00050 1.64604 A24 1.72172 -0.00001 0.00000 -0.00011 -0.00011 1.72161 A25 1.96840 -0.00002 0.00000 -0.00015 -0.00015 1.96825 A26 1.94052 0.00003 0.00000 0.00030 0.00030 1.94083 A27 1.90781 -0.00001 0.00000 -0.00010 -0.00010 1.90771 A28 1.92931 -0.00001 0.00000 -0.00009 -0.00009 1.92922 A29 1.86720 0.00002 0.00000 0.00021 0.00021 1.86741 A30 1.84483 -0.00001 0.00000 -0.00018 -0.00018 1.84465 A31 1.75909 0.00000 0.00000 0.00004 0.00004 1.75912 A32 1.75997 -0.00001 0.00000 -0.00086 -0.00086 1.75911 A33 1.86982 0.00000 0.00000 0.00017 0.00017 1.86998 A34 1.56637 -0.00001 0.00000 0.00016 0.00016 1.56653 A35 1.70874 -0.00002 0.00000 -0.00053 -0.00053 1.70821 A36 2.21088 0.00001 0.00000 -0.00002 -0.00002 2.21086 A37 1.87614 0.00001 0.00000 0.00004 0.00004 1.87618 A38 2.09468 0.00000 0.00000 0.00005 0.00005 2.09473 A39 1.86998 0.00000 0.00000 -0.00001 -0.00001 1.86998 A40 1.56641 0.00000 0.00000 0.00012 0.00012 1.56652 A41 1.70797 -0.00001 0.00000 0.00023 0.00023 1.70821 A42 2.21100 0.00000 0.00000 -0.00014 -0.00014 2.21086 A43 1.87621 0.00001 0.00000 -0.00003 -0.00003 1.87618 A44 2.09471 0.00000 0.00000 0.00001 0.00001 2.09473 A45 1.80142 0.00001 0.00000 0.00025 0.00025 1.80166 A46 1.80206 0.00000 0.00000 -0.00039 -0.00039 1.80167 A47 1.90733 0.00000 0.00000 0.00004 0.00004 1.90737 A48 1.87516 -0.00001 0.00000 -0.00001 -0.00001 1.87515 A49 2.28252 -0.00002 0.00000 -0.00010 -0.00010 2.28241 A50 2.12548 0.00003 0.00000 0.00011 0.00011 2.12560 A51 1.87523 -0.00001 0.00000 -0.00008 -0.00008 1.87515 A52 2.28228 0.00001 0.00000 0.00013 0.00013 2.28241 A53 2.12565 0.00000 0.00000 -0.00005 -0.00005 2.12560 D1 -0.58541 0.00002 0.00000 0.00065 0.00065 -0.58476 D2 2.98878 0.00000 0.00000 0.00071 0.00071 2.98949 D3 1.21059 -0.00001 0.00000 0.00029 0.00029 1.21087 D4 1.51257 0.00003 0.00000 0.00076 0.00076 1.51333 D5 -1.19643 0.00000 0.00000 0.00082 0.00082 -1.19561 D6 -2.97462 -0.00001 0.00000 0.00040 0.00040 -2.97422 D7 -2.77031 0.00003 0.00000 0.00082 0.00082 -2.76950 D8 0.80388 0.00001 0.00000 0.00087 0.00087 0.80475 D9 -0.97432 0.00000 0.00000 0.00045 0.00045 -0.97386 D10 0.00106 -0.00001 0.00000 -0.00107 -0.00107 -0.00002 D11 -2.17736 0.00000 0.00000 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0.00036 1.11737 D30 -3.06668 -0.00001 0.00000 0.00041 0.00041 -3.06626 D31 0.98241 0.00002 0.00000 0.00068 0.00068 0.98309 D32 -3.05641 0.00001 0.00000 0.00058 0.00058 -3.05583 D33 -0.95690 0.00001 0.00000 0.00063 0.00063 -0.95627 D34 3.10024 0.00000 0.00000 0.00047 0.00047 3.10071 D35 -0.93858 -0.00001 0.00000 0.00036 0.00036 -0.93821 D36 1.16093 -0.00001 0.00000 0.00041 0.00041 1.16134 D37 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D38 2.88905 0.00001 0.00000 -0.00027 -0.00027 2.88878 D39 -2.88877 0.00000 0.00000 -0.00002 -0.00002 -2.88878 D40 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D41 -0.61765 0.00003 0.00000 -0.00011 -0.00011 -0.61776 D42 2.96644 0.00000 0.00000 0.00015 0.00015 2.96659 D43 1.13098 0.00003 0.00000 0.00035 0.00035 1.13133 D44 2.77760 0.00002 0.00000 -0.00014 -0.00014 2.77746 D45 0.07850 -0.00001 0.00000 0.00013 0.00013 0.07863 D46 -1.75695 0.00002 0.00000 0.00032 0.00032 -1.75663 D47 0.58399 -0.00004 0.00000 0.00080 0.00080 0.58478 D48 2.76851 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00006380,0.00000529,-0.00001405,0.00000851,0.00009419,0.00004625,-0.00 002786,-0.00001311,0.00000397,-0.00000054|||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 8 minutes 35.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 21:55:36 2013.