Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12092. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\S P3815_EXO_TM_OPT_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02309 0.70423 -0.70202 C -2.02359 -0.70214 -0.70318 C -1.09461 -1.35477 0.09988 C -1.09348 1.35483 0.10202 H -2.61751 1.25014 -1.4277 H -2.61837 -1.24641 -1.42981 H -0.93546 -2.42857 0.00603 H -0.93361 2.42869 0.01004 C -0.70355 -0.77172 1.43382 H -1.42255 -1.1438 2.19342 H 0.28761 -1.16223 1.74055 C -0.70303 0.76927 1.43509 H 0.28831 1.15857 1.74276 H -1.42199 1.14059 2.19511 C 2.36103 -0.00039 0.3595 C 0.62841 0.70098 -0.99594 C 0.62833 -0.69985 -0.99683 H 2.21726 -0.0008 1.4476 H 0.36856 1.4175 -1.75181 H 0.36824 -1.41553 -1.75339 H 3.4032 -0.00048 0.01326 O 1.69762 1.16501 -0.19824 O 1.69711 -1.16504 -0.19928 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1443 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.2698 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9402 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.148 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1561 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9433 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1467 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1551 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6872 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1856 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6265 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 114.8044 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 98.0218 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 97.2374 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6877 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 120.1791 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 95.629 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 114.802 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.0177 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 97.2599 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.9285 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.9095 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8057 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7646 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5619 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5932 calculate D2E/DX2 analytically ! ! A25 A(9,11,18) 122.9426 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.8071 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.9162 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.9241 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5906 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5615 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7637 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 122.99 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.905 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7342 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7385 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2077 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2065 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6721 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.7704 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 87.8579 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 102.6223 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8393 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.2048 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2017 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7627 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.8316 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 102.6252 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8506 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2058 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.2084 calculate D2E/DX2 analytically ! ! A51 A(11,18,13) 61.4708 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 103.8482 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 103.8892 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4009 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4013 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0084 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1553 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.1669 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.2633 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -35.3152 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.4679 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.791 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 154.6304 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -103.5864 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.2562 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 35.2991 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4576 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8033 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,9) -154.6415 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 103.6018 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,10) 87.5601 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,11) -157.5494 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,12) -33.6246 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,10) -69.2551 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,11) 45.6353 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 169.5601 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) -171.5919 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,11) -56.7014 calculate D2E/DX2 analytically ! ! D25 D(17,3,9,12) 67.2234 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.2428 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -75.3052 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 173.4404 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) -179.6319 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) 46.8201 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) -64.4343 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -63.2107 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 163.2413 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) 51.9869 calculate D2E/DX2 analytically ! ! D35 D(1,4,12,9) 33.6434 calculate D2E/DX2 analytically ! ! D36 D(1,4,12,13) 157.5708 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,14) -87.5388 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -169.5626 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -45.6352 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 69.2553 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -67.2197 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 56.7076 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 171.5981 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -58.2863 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 75.2621 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) -173.4846 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 179.5881 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -46.8635 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) 64.3898 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 63.1653 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -163.2863 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,22) -52.033 calculate D2E/DX2 analytically ! ! D53 D(3,9,11,18) 98.6658 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,18) -145.0745 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,18) -26.537 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,4) -0.0098 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -123.5647 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 120.2371 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) -120.2617 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.1835 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0147 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) 123.5372 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0176 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.2158 calculate D2E/DX2 analytically ! ! D65 D(9,11,18,13) 29.1346 calculate D2E/DX2 analytically ! ! D66 D(9,11,18,15) -69.3412 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,18) -98.6091 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,18) 26.5985 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,18) 145.1335 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,11) -29.1657 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,15) 69.2419 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) -148.2093 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.2628 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) 89.6826 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) 26.1548 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) -26.0995 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) -89.6273 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -113.794 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 119.5367 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 3.3144 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 113.8057 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -119.5229 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -3.2999 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,3) 0.0245 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 103.5334 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,23) -110.7465 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.5239 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0151 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 145.7051 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,3) 110.7954 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -145.6957 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0244 calculate D2E/DX2 analytically ! ! D93 D(4,16,22,15) 112.0445 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -2.1099 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -155.3315 calculate D2E/DX2 analytically ! ! D96 D(3,17,23,15) -112.0765 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 2.071 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 155.3257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023089 0.704230 -0.702017 2 6 0 -2.023590 -0.702138 -0.703176 3 6 0 -1.094612 -1.354774 0.099881 4 6 0 -1.093481 1.354829 0.102020 5 1 0 -2.617508 1.250137 -1.427701 6 1 0 -2.618367 -1.246406 -1.429807 7 1 0 -0.935462 -2.428568 0.006030 8 1 0 -0.933610 2.428685 0.010041 9 6 0 -0.703548 -0.771716 1.433824 10 1 0 -1.422554 -1.143800 2.193420 11 1 0 0.287614 -1.162227 1.740550 12 6 0 -0.703032 0.769274 1.435088 13 1 0 0.288305 1.158565 1.742761 14 1 0 -1.421989 1.140588 2.195114 15 6 0 2.361028 -0.000394 0.359502 16 6 0 0.628413 0.700976 -0.995941 17 6 0 0.628327 -0.699854 -0.996829 18 1 0 2.217262 -0.000796 1.447601 19 1 0 0.368557 1.417500 -1.751806 20 1 0 0.368235 -1.415532 -1.753386 21 1 0 3.403197 -0.000476 0.013255 22 8 0 1.697619 1.165005 -0.198242 23 8 0 1.697110 -1.165039 -0.199282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406369 0.000000 3 C 2.396791 1.390624 0.000000 4 C 1.390657 2.396780 2.709604 0.000000 5 H 1.085341 2.165422 3.382053 2.161866 0.000000 6 H 2.165413 1.085348 2.161832 3.382040 2.496544 7 H 3.390971 2.160453 1.089573 3.787912 4.291589 8 H 2.160494 3.390986 3.787949 1.089580 2.508304 9 C 2.912288 2.512791 1.507412 2.539280 3.992425 10 H 3.487035 2.991083 2.129545 3.274964 4.502373 11 H 3.845666 3.394870 2.153931 3.305719 4.929204 12 C 2.512767 2.912233 2.539231 1.507447 3.477357 13 H 3.394982 3.845736 3.305811 2.154039 4.301623 14 H 2.990836 3.486782 3.274753 2.129521 3.816550 15 C 4.565501 4.565808 3.720645 3.719753 5.435416 16 C 2.667745 3.014558 2.897542 2.144286 3.320241 17 C 3.014693 2.668127 2.144810 2.897208 3.810979 18 H 4.806089 4.806511 3.823364 3.822215 5.762569 19 H 2.707542 3.363756 3.640757 2.361812 3.008262 20 H 3.364104 2.707896 2.361824 3.640611 4.015784 21 H 5.518406 5.518661 4.698075 4.697323 6.315796 22 O 3.782826 4.193874 3.772892 2.813615 4.487665 23 O 4.193661 3.783093 2.814109 3.771991 5.094901 6 7 8 9 10 6 H 0.000000 7 H 2.508247 0.000000 8 H 4.291604 4.857255 0.000000 9 C 3.477391 2.199440 3.510364 0.000000 10 H 3.816840 2.583130 4.215312 1.110136 0.000000 11 H 4.301508 2.471456 4.169016 1.108595 1.769210 12 C 3.992380 3.510331 2.199448 1.540991 2.180053 13 H 4.929281 4.169096 2.471558 2.192076 2.903621 14 H 4.502123 4.215172 2.583070 2.180052 2.284389 15 C 5.435858 4.109479 4.108185 3.337773 4.357307 16 C 3.810790 3.639189 2.537103 3.137945 4.216834 17 C 3.320724 2.537640 3.638845 2.772567 3.818493 18 H 5.763187 4.232242 4.230479 3.020867 3.887282 19 H 4.015195 4.425234 2.412932 4.011273 5.033204 20 H 3.008837 2.412760 4.425210 3.423671 4.342585 21 H 6.316170 4.971885 4.970788 4.413409 5.417396 22 O 5.095036 4.459665 2.926369 3.490004 4.559178 23 O 4.488224 2.927301 4.458627 2.929999 3.931638 11 12 13 14 15 11 H 0.000000 12 C 2.192118 0.000000 13 H 2.320793 1.108584 0.000000 14 H 2.903847 1.110141 1.769195 0.000000 15 C 2.748853 3.337325 2.748231 4.356894 0.000000 16 C 3.328070 2.772600 2.797418 3.818408 2.308918 17 C 2.796984 3.137686 3.327866 4.216577 2.308924 18 H 2.271185 3.020146 2.269827 3.886603 1.097556 19 H 4.342591 3.424149 3.505066 4.342915 3.230787 20 H 3.504034 4.010905 4.342281 5.032823 3.230810 21 H 3.747008 4.413076 3.746614 5.417098 1.098182 22 O 3.341113 2.930443 2.398687 3.932010 1.452358 23 O 2.397840 3.489042 3.339970 4.558270 1.452386 16 17 18 19 20 16 C 0.000000 17 C 1.400830 0.000000 18 H 2.997970 2.998105 0.000000 19 H 1.073435 2.262887 3.957964 0.000000 20 H 2.262967 1.073416 3.958118 2.833032 0.000000 21 H 3.034788 3.034683 1.861126 3.786177 3.786080 22 O 1.412391 2.293213 2.082767 2.060029 3.293160 23 O 2.293205 1.412365 2.082845 3.293158 2.060072 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076562 2.330044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023089 0.704230 -0.702017 2 6 0 -2.023590 -0.702138 -0.703176 3 6 0 -1.094612 -1.354774 0.099881 4 6 0 -1.093481 1.354829 0.102020 5 1 0 -2.617508 1.250137 -1.427701 6 1 0 -2.618367 -1.246406 -1.429807 7 1 0 -0.935462 -2.428568 0.006030 8 1 0 -0.933611 2.428685 0.010041 9 6 0 -0.703548 -0.771716 1.433824 10 1 0 -1.422554 -1.143800 2.193420 11 1 0 0.287614 -1.162227 1.740550 12 6 0 -0.703032 0.769274 1.435088 13 1 0 0.288305 1.158565 1.742761 14 1 0 -1.421989 1.140588 2.195114 15 6 0 2.361028 -0.000394 0.359502 16 6 0 0.628413 0.700976 -0.995941 17 6 0 0.628327 -0.699854 -0.996829 18 1 0 2.217262 -0.000796 1.447601 19 1 0 0.368557 1.417500 -1.751806 20 1 0 0.368235 -1.415532 -1.753386 21 1 0 3.403197 -0.000475 0.013255 22 8 0 1.697619 1.165005 -0.198242 23 8 0 1.697110 -1.165039 -0.199282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999133 1.0978292 1.0232457 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823084563550 1.330801275394 -1.326619686266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823084563550 1.330801275394 -1.326619686266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823084563550 1.330801275394 -1.326619686266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823084563550 1.330801275394 -1.326619686266 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.824030863550 -1.326849086822 -1.328809878854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.824030863550 -1.326849086822 -1.328809878854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.824030863550 -1.326849086822 -1.328809878854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.824030863550 -1.326849086822 -1.328809878854 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.068516649953 -2.560152092191 0.188747920242 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.068516649953 -2.560152092191 0.188747920242 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.068516649953 -2.560152092191 0.188747920242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.068516649953 -2.560152092191 0.188747920242 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.066380242076 2.560255507018 0.192790044441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.066380242076 2.560255507018 0.192790044441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.066380242076 2.560255507018 0.192790044441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.066380242076 2.560255507018 0.192790044441 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.946373857492 2.362415808041 -2.697963705283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.946373857492 2.362415808041 -2.697963705283 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.947996328458 -2.355366741208 -2.701943468519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.947996328458 -2.355366741208 -2.701943468519 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.767766390188 -4.589328624088 0.011395232945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.767766390188 -4.589328624088 0.011395232945 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.764268181222 4.589549304646 0.018974924464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.764268181222 4.589549304646 0.018974924464 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.329512977243 -1.458332026697 2.709534867122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.329512977243 -1.458332026697 2.709534867122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.329512977243 -1.458332026697 2.709534867122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.329512977243 -1.458332026697 2.709534867122 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.688237285349 -2.161469116616 4.144963278758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.688237285349 -2.161469116616 4.144963278758 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.543511881809 -2.196290549464 3.289163004958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.543511881809 -2.196290549464 3.289163004958 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.328538374692 1.453717046984 2.711923480954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.328538374692 1.453717046984 2.711923480954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.328538374692 1.453717046984 2.711923480954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.328538374692 1.453717046984 2.711923480954 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.544816935369 2.189370742150 3.293341189437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.544816935369 2.189370742150 3.293341189437 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.687170325561 2.155398584817 4.148164474827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.687170325561 2.155398584817 4.148164474827 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.461696127838 -0.000743699762 0.679360508588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.461696127838 -0.000743699762 0.679360508588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.461696127838 -0.000743699762 0.679360508588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.461696127838 -0.000743699762 0.679360508588 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.187528058297 1.324652960230 -1.882055550149 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.187528058297 1.324652960230 -1.882055550149 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.187528058297 1.324652960230 -1.882055550149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.187528058297 1.324652960230 -1.882055550149 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.187365992858 -1.322532098528 -1.883733626955 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.187365992858 -1.322532098528 -1.883733626955 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.187365992858 -1.322532098528 -1.883733626955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.187365992858 -1.322532098528 -1.883733626955 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.190017760747 -0.001503415954 2.735569624055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.190017760747 -0.001503415954 2.735569624055 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.696471153619 2.678687004207 -3.310433393582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.696471153619 2.678687004207 -3.310433393582 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.695863573922 -2.674967601598 -3.313419160872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.695863573922 -2.674967601598 -3.313419160872 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.431110122048 -0.000898321771 0.025048504255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.431110122048 -0.000898321771 0.025048504255 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.208034428537 2.201541032186 -0.374622903672 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.208034428537 2.201541032186 -0.374622903672 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.208034428537 2.201541032186 -0.374622903672 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.208034428537 2.201541032186 -0.374622903672 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.207073308112 -2.201604005551 -0.376588218850 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.207073308112 -2.201604005551 -0.376588218850 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.207073308112 -2.201604005551 -0.376588218850 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.207073308112 -2.201604005551 -0.376588218850 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4912185650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859756 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17041 -10.29324 -10.24123 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18052 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08806 -0.99937 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44291 -0.43498 -0.40648 -0.39958 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37216 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31367 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08053 0.10706 0.11391 Alpha virt. eigenvalues -- 0.12097 0.12595 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16449 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22882 0.23535 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32791 0.35850 0.43745 Alpha virt. eigenvalues -- 0.47154 0.47588 0.49326 0.51330 0.52266 Alpha virt. eigenvalues -- 0.54237 0.54441 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63675 0.64619 0.67781 Alpha virt. eigenvalues -- 0.68824 0.70861 0.72267 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80104 0.80764 0.81617 0.83402 Alpha virt. eigenvalues -- 0.85086 0.85170 0.85698 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89388 0.89603 0.91405 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01476 1.02672 Alpha virt. eigenvalues -- 1.03804 1.09772 1.09866 1.12961 1.18733 Alpha virt. eigenvalues -- 1.18871 1.22330 1.23682 1.28178 1.29236 Alpha virt. eigenvalues -- 1.37838 1.37970 1.42822 1.44456 1.45094 Alpha virt. eigenvalues -- 1.48257 1.50279 1.51874 1.53105 1.62218 Alpha virt. eigenvalues -- 1.64712 1.66550 1.71396 1.73665 1.77188 Alpha virt. eigenvalues -- 1.77559 1.79564 1.85595 1.86269 1.89936 Alpha virt. eigenvalues -- 1.91559 1.93145 1.96921 1.98780 1.99394 Alpha virt. eigenvalues -- 2.00550 2.02754 2.03238 2.05743 2.10416 Alpha virt. eigenvalues -- 2.12870 2.15874 2.16377 2.21810 2.24019 Alpha virt. eigenvalues -- 2.25827 2.27023 2.30429 2.31430 2.32079 Alpha virt. eigenvalues -- 2.38536 2.40978 2.41149 2.44512 2.45772 Alpha virt. eigenvalues -- 2.48411 2.52538 2.54767 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69129 2.69859 2.70413 2.73700 Alpha virt. eigenvalues -- 2.75651 2.83402 2.84919 2.85997 2.94538 Alpha virt. eigenvalues -- 3.11852 3.14233 4.01454 4.14533 4.14961 Alpha virt. eigenvalues -- 4.25171 4.27635 4.37384 4.41239 4.46805 Alpha virt. eigenvalues -- 4.51209 4.67781 4.94110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17041 -10.29324 -10.24123 -10.24070 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00059 -0.00131 0.00030 0.00045 0.00134 7 3PX 0.00029 -0.00052 0.00030 0.00003 0.00070 8 3PY -0.00024 0.00002 -0.00026 0.00012 -0.00044 9 3PZ 0.00022 -0.00031 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 19 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00140 0.00031 0.00029 0.00048 -0.00133 22 3PX -0.00057 0.00018 0.00030 0.00005 -0.00070 23 3PY -0.00007 0.00023 0.00026 -0.00011 -0.00045 24 3PZ -0.00035 0.00015 0.00022 -0.00006 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00002 0.00018 -0.00045 -0.00109 33 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00136 -0.00037 -0.00117 0.00182 0.00516 37 3PX -0.00023 -0.00012 -0.00025 0.00101 0.00111 38 3PY 0.00062 -0.00018 -0.00082 0.00043 0.00184 39 3PZ -0.00029 -0.00020 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 47 2S 0.00005 -0.00014 0.00018 -0.00047 0.00108 48 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 49 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 50 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 51 3S -0.00064 0.00125 -0.00118 0.00193 -0.00513 52 3PX -0.00007 -0.00025 -0.00025 0.00103 -0.00109 53 3PY 0.00030 -0.00057 0.00082 -0.00047 0.00183 54 3PZ -0.00013 -0.00033 -0.00040 -0.00010 0.00005 55 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 58 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 59 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 60 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00010 0.00008 0.00014 -0.00019 -0.00037 65 7 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 66 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 67 8 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 68 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 69 9 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 70 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 71 2PX 0.00004 -0.00002 -0.00009 -0.00013 -0.00014 72 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 73 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 74 3S -0.00029 0.00069 0.00077 -0.00016 0.00023 75 3PX 0.00003 0.00012 0.00010 0.00060 0.00160 76 3PY -0.00036 0.00014 0.00001 0.00019 0.00098 77 3PZ 0.00053 -0.00028 -0.00057 -0.00026 -0.00039 78 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 79 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 80 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 81 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 82 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 83 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 84 10 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 85 2S -0.00018 0.00008 0.00017 0.00051 0.00088 86 11 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 87 2S -0.00047 -0.00006 0.00006 -0.00040 -0.00043 88 12 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 89 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 90 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 91 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 92 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 93 3S 0.00074 -0.00014 0.00078 -0.00016 -0.00023 94 3PX 0.00011 0.00005 0.00010 0.00063 -0.00158 95 3PY -0.00021 0.00033 -0.00001 -0.00021 0.00097 96 3PZ -0.00038 0.00046 -0.00057 -0.00027 0.00039 97 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 98 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 99 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 100 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 101 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 102 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 103 13 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 104 2S 0.00003 -0.00047 0.00006 -0.00040 0.00042 105 14 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 106 2S 0.00011 -0.00016 0.00018 0.00053 -0.00087 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00017 0.00021 0.04855 -0.00060 -0.00001 109 2PX -0.00011 -0.00013 -0.00076 -0.00005 0.00000 110 2PY -0.00030 0.00025 0.00000 0.00000 0.00013 111 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 112 3S -0.00176 -0.00215 -0.01409 0.00255 0.00002 113 3PX 0.00032 0.00039 0.00091 -0.00117 -0.00001 114 3PY 0.00081 -0.00066 0.00000 0.00000 0.00010 115 3PZ 0.00030 0.00036 0.00027 -0.00089 -0.00001 116 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 117 4YY 0.00028 0.00034 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 119 4XY 0.00014 -0.00011 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00009 -0.00003 0.00022 0.00000 121 4YZ 0.00014 -0.00011 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 0.00001 -0.00014 0.70881 -0.69567 123 2S 0.00005 0.00026 -0.00042 0.03505 -0.03559 124 2PX -0.00007 0.00025 0.00001 0.00033 -0.00027 125 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 126 2PZ -0.00004 0.00019 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0.00006 -0.00630 -0.00613 147 4YY 0.00011 -0.00009 -0.00004 -0.00633 -0.00578 148 4ZZ 0.00007 -0.00002 -0.00005 -0.00625 -0.00602 149 4XY -0.00009 -0.00003 0.00004 -0.00008 0.00005 150 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 151 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 152 18 H 1S 0.00007 0.00009 -0.00008 -0.00011 0.00000 153 2S 0.00014 0.00017 0.00274 0.00000 0.00000 154 19 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 155 2S 0.00008 0.00008 0.00033 0.00146 -0.00016 156 20 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 157 2S 0.00006 0.00010 0.00033 0.00145 0.00019 158 21 H 1S 0.00011 0.00013 -0.00018 -0.00010 0.00000 159 2S 0.00007 0.00009 0.00246 0.00002 0.00000 160 22 O 1S -0.10051 0.98761 -0.00008 -0.00005 0.00016 161 2S -0.00254 0.02559 -0.00007 -0.00003 0.00050 162 2PX 0.00002 -0.00020 -0.00008 0.00008 -0.00004 163 2PY 0.00010 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00150 0.01297 0.00167 0.00074 -0.00465 166 3PX 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4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926861 0.551134 -0.044502 0.511321 0.368705 -0.050675 2 C 0.551134 4.926634 0.511436 -0.044487 -0.050668 0.368703 3 C -0.044502 0.511436 5.029625 -0.023853 0.006254 -0.053712 4 C 0.511321 -0.044487 -0.023853 5.029689 -0.053712 0.006254 5 H 0.368705 -0.050668 0.006254 -0.053712 0.622230 -0.007450 6 H -0.050675 0.368703 -0.053712 0.006254 -0.007450 0.622238 7 H 0.007152 -0.041433 0.363144 0.000206 -0.000136 -0.007466 8 H -0.041427 0.007153 0.000206 0.363143 -0.007465 -0.000136 9 C -0.030722 -0.021570 0.375309 -0.035363 -0.000187 0.005456 10 H 0.002114 -0.006116 -0.038349 0.002049 0.000006 -0.000043 11 H 0.000943 0.003918 -0.033993 0.001752 0.000016 -0.000192 12 C -0.021555 -0.030727 -0.035373 0.375281 0.005456 -0.000188 13 H 0.003920 0.000942 0.001755 -0.033993 -0.000192 0.000016 14 H -0.006122 0.002116 0.002047 -0.038343 -0.000043 0.000006 15 C -0.000148 -0.000148 0.000315 0.000313 0.000000 0.000000 16 C -0.034499 -0.032994 -0.011943 0.159171 0.001182 -0.000001 17 C -0.033013 -0.034402 0.159081 -0.011951 -0.000002 0.001184 18 H -0.000070 -0.000070 0.000909 0.000911 0.000000 0.000000 19 H -0.006341 0.002517 0.001796 -0.031325 0.000554 0.000003 20 H 0.002520 -0.006343 -0.031295 0.001796 0.000003 0.000551 21 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 22 O 0.001074 0.000992 -0.000628 -0.021095 -0.000032 0.000002 23 O 0.000994 0.001070 -0.021068 -0.000634 0.000002 -0.000032 7 8 9 10 11 12 1 C 0.007152 -0.041427 -0.030722 0.002114 0.000943 -0.021555 2 C -0.041433 0.007153 -0.021570 -0.006116 0.003918 -0.030727 3 C 0.363144 0.000206 0.375309 -0.038349 -0.033993 -0.035373 4 C 0.000206 0.363143 -0.035363 0.002049 0.001752 0.375281 5 H -0.000136 -0.007465 -0.000187 0.000006 0.000016 0.005456 6 H -0.007466 -0.000136 0.005456 -0.000043 -0.000192 -0.000188 7 H 0.610288 -0.000004 -0.050005 -0.000808 -0.000704 0.005445 8 H -0.000004 0.610272 0.005445 -0.000125 -0.000175 -0.050000 9 C -0.050005 0.005445 5.061540 0.372526 0.352018 0.339146 10 H -0.000808 -0.000125 0.372526 0.604326 -0.040773 -0.032928 11 H -0.000704 -0.000175 0.352018 -0.040773 0.608675 -0.030474 12 C 0.005445 -0.050000 0.339146 -0.032928 -0.030474 5.061541 13 H -0.000175 -0.000704 -0.030492 0.004663 -0.014024 0.352020 14 H -0.000125 -0.000809 -0.032921 -0.013182 0.004663 0.372526 15 C -0.000093 -0.000094 -0.000424 -0.000022 -0.000781 -0.000423 16 C 0.001867 -0.014289 -0.018621 0.000376 0.001401 -0.009659 17 C -0.014273 0.001871 -0.009645 0.002673 -0.012444 -0.018636 18 H 0.000011 0.000011 0.000555 0.000046 -0.001630 0.000550 19 H -0.000049 -0.001373 0.000291 0.000006 -0.000069 0.001371 20 H -0.001368 -0.000049 0.001365 -0.000098 0.000686 0.000292 21 H 0.000001 0.000001 0.000098 -0.000002 0.000316 0.000098 22 O -0.000023 0.001403 0.001084 -0.000035 -0.000047 -0.007138 23 O 0.001399 -0.000023 -0.007164 0.000097 0.016352 0.001092 13 14 15 16 17 18 1 C 0.003920 -0.006122 -0.000148 -0.034499 -0.033013 -0.000070 2 C 0.000942 0.002116 -0.000148 -0.032994 -0.034402 -0.000070 3 C 0.001755 0.002047 0.000315 -0.011943 0.159081 0.000909 4 C -0.033993 -0.038343 0.000313 0.159171 -0.011951 0.000911 5 H -0.000192 -0.000043 0.000000 0.001182 -0.000002 0.000000 6 H 0.000016 0.000006 0.000000 -0.000001 0.001184 0.000000 7 H -0.000175 -0.000125 -0.000093 0.001867 -0.014273 0.000011 8 H -0.000704 -0.000809 -0.000094 -0.014289 0.001871 0.000011 9 C -0.030492 -0.032921 -0.000424 -0.018621 -0.009645 0.000555 10 H 0.004663 -0.013182 -0.000022 0.000376 0.002673 0.000046 11 H -0.014024 0.004663 -0.000781 0.001401 -0.012444 -0.001630 12 C 0.352020 0.372526 -0.000423 -0.009659 -0.018636 0.000550 13 H 0.608741 -0.040771 -0.000780 -0.012422 0.001400 -0.001630 14 H -0.040771 0.604305 -0.000022 0.002673 0.000377 0.000047 15 C -0.000780 -0.000022 4.680557 -0.052127 -0.052135 0.357210 16 C -0.012422 0.002673 -0.052127 4.956445 0.452994 0.005196 17 C 0.001400 0.000377 -0.052135 0.452994 4.956449 0.005204 18 H -0.001630 0.000047 0.357210 0.005196 0.005204 0.641596 19 H 0.000684 -0.000098 0.005573 0.382439 -0.039914 -0.000368 20 H -0.000069 0.000006 0.005572 -0.039915 0.382449 -0.000368 21 H 0.000316 -0.000002 0.364837 0.003058 0.003052 -0.062044 22 O 0.016323 0.000097 0.246459 0.209170 -0.032247 -0.047771 23 O -0.000048 -0.000035 0.246436 -0.032255 0.209189 -0.047759 19 20 21 22 23 1 C -0.006341 0.002520 0.000013 0.001074 0.000994 2 C 0.002517 -0.006343 0.000013 0.000992 0.001070 3 C 0.001796 -0.031295 -0.000132 -0.000628 -0.021068 4 C -0.031325 0.001796 -0.000132 -0.021095 -0.000634 5 H 0.000554 0.000003 0.000000 -0.000032 0.000002 6 H 0.000003 0.000551 0.000000 0.000002 -0.000032 7 H -0.000049 -0.001368 0.000001 -0.000023 0.001399 8 H -0.001373 -0.000049 0.000001 0.001403 -0.000023 9 C 0.000291 0.001365 0.000098 0.001084 -0.007164 10 H 0.000006 -0.000098 -0.000002 -0.000035 0.000097 11 H -0.000069 0.000686 0.000316 -0.000047 0.016352 12 C 0.001371 0.000292 0.000098 -0.007138 0.001092 13 H 0.000684 -0.000069 0.000316 0.016323 -0.000048 14 H -0.000098 0.000006 -0.000002 0.000097 -0.000035 15 C 0.005573 0.005572 0.364837 0.246459 0.246436 16 C 0.382439 -0.039915 0.003058 0.209170 -0.032255 17 C -0.039914 0.382449 0.003052 -0.032247 0.209189 18 H -0.000368 -0.000368 -0.062044 -0.047771 -0.047759 19 H 0.551293 -0.001044 0.000111 -0.037958 0.002416 20 H -0.001044 0.551236 0.000110 0.002414 -0.037955 21 H 0.000111 0.000110 0.610317 -0.037513 -0.037508 22 O -0.037958 0.002414 -0.037513 8.238527 -0.040236 23 O 0.002416 -0.037955 -0.037508 -0.040236 8.238471 Mulliken charges: 1 1 C -0.107677 2 C -0.107673 3 C -0.157029 4 C -0.156998 5 H 0.115479 6 H 0.115481 7 H 0.127148 8 H 0.127169 9 C -0.277718 10 H 0.143597 11 H 0.144567 12 C -0.277717 13 H 0.144520 14 H 0.143609 15 C 0.199924 16 C 0.082751 17 C 0.082740 18 H 0.149465 19 H 0.169485 20 H 0.169502 21 H 0.154994 22 O -0.492822 23 O -0.492799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007802 2 C 0.007809 3 C -0.029880 4 C -0.029829 9 C 0.010445 12 C 0.010412 15 C 0.504384 16 C 0.252236 17 C 0.252243 22 O -0.492822 23 O -0.492799 APT charges: 1 1 C -0.484332 2 C -0.484255 3 C -0.592979 4 C -0.592965 5 H 0.584550 6 H 0.584566 7 H 0.460215 8 H 0.460165 9 C -0.861270 10 H 0.546162 11 H 0.335009 12 C -0.861270 13 H 0.335023 14 H 0.546142 15 C -0.539690 16 C -0.365223 17 C -0.365304 18 H 0.319662 19 H 0.518044 20 H 0.518047 21 H 0.630717 22 O -0.345517 23 O -0.345498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100218 2 C 0.100312 3 C -0.132764 4 C -0.132800 9 C 0.019900 12 C 0.019895 15 C 0.410688 16 C 0.152821 17 C 0.152744 22 O -0.345517 23 O -0.345498 Electronic spatial extent (au): = 1390.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3095 Y= -0.0001 Z= -0.2092 Tot= 0.3735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8606 YY= -66.1591 ZZ= -61.7256 XY= -0.0020 XZ= 2.6006 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2788 YY= -1.5773 ZZ= 2.8561 XY= -0.0020 XZ= 2.6006 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8699 YYY= 0.0103 ZZZ= -2.9545 XYY= -5.2670 XXY= -0.0091 XXZ= 1.5008 XZZ= 3.9424 YZZ= -0.0044 YYZ= -5.0910 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5278 YYYY= -454.7174 ZZZZ= -407.1936 XXXY= -0.0253 XXXZ= 19.5311 YYYX= -0.0003 YYYZ= -0.0022 ZZZX= -0.3769 ZZZY= 0.0178 XXYY= -253.5382 XXZZ= -216.4293 YYZZ= -137.9550 XXYZ= -0.0140 YYXZ= 3.5009 ZZXY= 0.0048 N-N= 6.604912185650D+02 E-N=-2.486036547571D+03 KE= 4.958095183147D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170429 29.026880 2 O -19.170411 29.026919 3 O -10.293241 15.889667 4 O -10.241232 15.882509 5 O -10.240704 15.893945 6 O -10.188202 15.891339 7 O -10.188176 15.885146 8 O -10.180522 15.882662 9 O -10.180325 15.889285 10 O -10.166794 15.876191 11 O -10.166282 15.886105 12 O -1.088063 2.283543 13 O -0.999371 2.767630 14 O -0.835085 1.394714 15 O -0.760562 1.677488 16 O -0.734132 1.497527 17 O -0.732317 1.513716 18 O -0.641310 1.900779 19 O -0.612374 1.610687 20 O -0.599428 1.542568 21 O -0.587120 1.401513 22 O -0.527542 1.247054 23 O -0.511455 1.103789 24 O -0.493558 1.049647 25 O -0.470956 1.359458 26 O -0.443148 1.027537 27 O -0.442914 1.608668 28 O -0.434976 1.690382 29 O -0.406478 1.392576 30 O -0.399579 1.218999 31 O -0.388393 1.811687 32 O -0.385877 1.223182 33 O -0.372164 1.422992 34 O -0.355803 1.385250 35 O -0.347147 2.473639 36 O -0.324464 1.481965 37 O -0.317520 1.405741 38 O -0.313673 1.774451 39 O -0.279429 1.502711 40 O -0.202599 1.352145 41 O -0.183869 1.752075 42 V 0.000722 1.510702 43 V 0.017756 1.637745 44 V 0.080533 0.954837 45 V 0.107056 1.041388 46 V 0.113914 1.991018 47 V 0.120967 0.961469 48 V 0.125952 1.514525 49 V 0.132783 1.334546 50 V 0.144514 1.273603 51 V 0.146382 1.254002 52 V 0.164490 1.925329 53 V 0.168399 1.646421 54 V 0.175842 1.299342 55 V 0.191587 1.262861 56 V 0.192286 1.997828 57 V 0.203068 1.232994 58 V 0.228823 1.228464 59 V 0.235350 1.167235 60 V 0.242937 1.427279 61 V 0.252960 1.464809 62 V 0.309581 1.689215 63 V 0.313852 1.507951 64 V 0.327906 1.919468 65 V 0.358500 2.544956 66 V 0.437452 1.981463 67 V 0.471544 1.808889 68 V 0.475881 1.813499 69 V 0.493264 1.677331 70 V 0.513304 2.066976 71 V 0.522656 1.955358 72 V 0.542375 2.475910 73 V 0.544414 1.920008 74 V 0.552832 1.952230 75 V 0.561834 2.277215 76 V 0.574664 2.142441 77 V 0.605503 2.269589 78 V 0.618986 1.980490 79 V 0.636749 1.989882 80 V 0.646192 2.490476 81 V 0.677812 2.473481 82 V 0.688243 2.500778 83 V 0.708614 2.479255 84 V 0.722666 2.481112 85 V 0.745060 2.569219 86 V 0.771373 2.527177 87 V 0.778576 2.228363 88 V 0.801044 2.668679 89 V 0.807640 2.458562 90 V 0.816174 2.574802 91 V 0.834023 2.514554 92 V 0.850865 2.702955 93 V 0.851699 2.262060 94 V 0.856981 2.778563 95 V 0.881758 2.806251 96 V 0.882722 2.627042 97 V 0.888646 2.727485 98 V 0.893880 2.460943 99 V 0.896025 2.577769 100 V 0.914048 2.683159 101 V 0.924719 2.584201 102 V 0.941916 2.582530 103 V 0.952608 2.695321 104 V 1.007905 2.239640 105 V 1.014762 2.432215 106 V 1.026719 2.835621 107 V 1.038039 2.336635 108 V 1.097716 3.176158 109 V 1.098662 2.941930 110 V 1.129606 2.461013 111 V 1.187334 2.701924 112 V 1.188711 3.036532 113 V 1.223297 2.411620 114 V 1.236819 2.496893 115 V 1.281779 2.619735 116 V 1.292356 2.575656 117 V 1.378381 2.658672 118 V 1.379696 2.833381 119 V 1.428217 2.611941 120 V 1.444557 2.590311 121 V 1.450943 2.633013 122 V 1.482575 2.611965 123 V 1.502794 2.854155 124 V 1.518737 2.815144 125 V 1.531048 2.760371 126 V 1.622175 2.793482 127 V 1.647116 2.764995 128 V 1.665498 2.877715 129 V 1.713963 2.911306 130 V 1.736651 2.905689 131 V 1.771879 2.929261 132 V 1.775594 3.074817 133 V 1.795640 3.099249 134 V 1.855945 3.224065 135 V 1.862693 3.107545 136 V 1.899357 3.317259 137 V 1.915594 3.229693 138 V 1.931453 3.860337 139 V 1.969211 3.391491 140 V 1.987798 3.402575 141 V 1.993944 3.617079 142 V 2.005497 3.415635 143 V 2.027538 3.666100 144 V 2.032384 3.533139 145 V 2.057427 3.452269 146 V 2.104164 3.470926 147 V 2.128698 3.541141 148 V 2.158739 3.709450 149 V 2.163771 3.695623 150 V 2.218099 3.479303 151 V 2.240187 3.498164 152 V 2.258267 3.596327 153 V 2.270231 3.523067 154 V 2.304292 3.965386 155 V 2.314300 3.629648 156 V 2.320786 3.612461 157 V 2.385360 3.744544 158 V 2.409781 3.825917 159 V 2.411490 3.714470 160 V 2.445123 3.898397 161 V 2.457717 3.856463 162 V 2.484111 3.900885 163 V 2.525381 3.951348 164 V 2.547668 4.030277 165 V 2.595616 4.300099 166 V 2.629199 4.422939 167 V 2.673305 4.227637 168 V 2.691288 4.250960 169 V 2.698590 4.367782 170 V 2.704127 4.335404 171 V 2.737000 4.261348 172 V 2.756512 4.301550 173 V 2.834019 4.415728 174 V 2.849190 4.641570 175 V 2.859967 4.635451 176 V 2.945381 4.770589 177 V 3.118519 4.888240 178 V 3.142326 4.867183 179 V 4.014538 10.856211 180 V 4.145327 10.684575 181 V 4.149611 10.153396 182 V 4.251711 10.325367 183 V 4.276346 10.303086 184 V 4.373843 10.564879 185 V 4.412388 10.414727 186 V 4.468054 10.422474 187 V 4.512086 10.458740 188 V 4.677810 10.783837 189 V 4.941095 11.865437 Total kinetic energy from orbitals= 4.958095183147D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.521 -0.009 175.147 1.190 0.028 128.432 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018779697 -0.018700811 0.000405999 2 6 -0.018762998 0.018721547 0.000420837 3 6 0.019818276 0.001073063 -0.007022285 4 6 0.019813961 -0.001080297 -0.007037971 5 1 0.000352088 0.000825083 -0.002245496 6 1 0.000351434 -0.000820757 -0.002242467 7 1 -0.004472063 -0.000260720 0.000205469 8 1 -0.004473959 0.000258891 0.000205097 9 6 0.000883405 -0.008984647 0.012535614 10 1 0.004655422 0.001711181 -0.004545071 11 1 -0.008479197 0.000250413 -0.003096309 12 6 0.000880893 0.008957070 0.012548031 13 1 -0.008476710 -0.000227250 -0.003103850 14 1 0.004659220 -0.001708374 -0.004549076 15 6 -0.021053728 0.000016856 -0.021564886 16 6 0.001356610 0.021232829 0.022390776 17 6 0.001337351 -0.021255780 0.022375449 18 1 0.007469863 -0.000012191 -0.001830800 19 1 0.003572394 -0.005356393 -0.009554825 20 1 0.003579787 0.005361074 -0.009556842 21 1 0.000668832 -0.000002980 0.008317759 22 8 0.007542871 -0.017448123 -0.001530890 23 8 0.007555944 0.017450315 -0.001524263 ------------------------------------------------------------------- Cartesian Forces: Max 0.022390776 RMS 0.010081617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015347193 RMS 0.003646342 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00053 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01590 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02912 0.03109 0.03316 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04729 0.05017 0.05281 Eigenvalues --- 0.05301 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09477 0.11214 Eigenvalues --- 0.11795 0.12189 0.12732 0.15492 0.16232 Eigenvalues --- 0.16924 0.18884 0.23093 0.23917 0.25539 Eigenvalues --- 0.26084 0.27580 0.28274 0.29849 0.30384 Eigenvalues --- 0.31017 0.32084 0.33255 0.33974 0.35164 Eigenvalues --- 0.35183 0.36043 0.36146 0.38803 0.38926 Eigenvalues --- 0.40721 0.40996 0.43348 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.55224 -0.55201 0.18643 -0.18634 -0.13879 D95 R23 D85 D87 D9 1 0.13875 0.13838 0.11757 -0.11756 -0.11476 RFO step: Lambda0=4.439294076D-03 Lambda=-1.42283214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190468 RMS(Int)= 0.00050444 Iteration 2 RMS(Cart)= 0.00052655 RMS(Int)= 0.00021464 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65765 -0.01367 0.00000 -0.00171 -0.00223 2.65542 R2 2.62796 0.01534 0.00000 -0.00356 -0.00381 2.62415 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 2.62790 0.01535 0.00000 -0.00354 -0.00379 2.62411 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R7 2.84860 0.00305 0.00000 0.00835 0.00847 2.85707 R8 4.05310 0.00078 0.00000 0.17505 0.17522 4.22833 R9 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84866 0.00305 0.00000 0.00833 0.00846 2.85712 R11 4.05211 0.00077 0.00000 0.17509 0.17526 4.22737 R12 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R13 2.09494 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R14 2.91205 0.00338 0.00000 0.02075 0.02067 2.93272 R15 4.29192 0.00202 0.00000 0.05759 0.05765 4.34957 R16 2.09492 -0.00748 0.00000 -0.01616 -0.01601 2.07891 R17 2.09786 -0.00670 0.00000 -0.01458 -0.01458 2.08328 R18 4.28935 0.00203 0.00000 0.05777 0.05784 4.34719 R19 2.07408 -0.00233 0.00000 -0.00113 -0.00141 2.07267 R20 2.07526 -0.00199 0.00000 0.00038 0.00038 2.07564 R21 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70704 R22 2.74461 -0.01322 0.00000 -0.03748 -0.03753 2.70708 R23 2.64719 0.00407 0.00000 -0.01753 -0.01698 2.63020 R24 2.02850 0.00229 0.00000 0.00378 0.00378 2.03227 R25 2.66903 -0.00856 0.00000 -0.02610 -0.02630 2.64273 R26 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R27 2.66898 -0.00857 0.00000 -0.02610 -0.02630 2.64268 A1 2.05845 -0.00022 0.00000 0.00589 0.00566 2.06410 A2 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A3 2.11457 -0.00009 0.00000 -0.00849 -0.00858 2.10600 A4 2.05850 -0.00022 0.00000 0.00590 0.00566 2.06416 A5 2.09696 -0.00005 0.00000 -0.00220 -0.00236 2.09460 A6 2.11456 -0.00009 0.00000 -0.00850 -0.00858 2.10597 A7 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A8 2.09763 -0.00051 0.00000 0.00065 0.00115 2.09878 A9 1.66900 0.00668 0.00000 0.03127 0.03104 1.70004 A10 2.00372 0.00024 0.00000 0.01006 0.01001 2.01372 A11 1.71080 0.00004 0.00000 0.00506 0.00556 1.71636 A12 1.69711 -0.00309 0.00000 -0.03402 -0.03408 1.66303 A13 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A14 2.09752 -0.00051 0.00000 0.00066 0.00116 2.09868 A15 1.66904 0.00669 0.00000 0.03128 0.03105 1.70010 A16 2.00367 0.00024 0.00000 0.01006 0.01001 2.01368 A17 1.71073 0.00004 0.00000 0.00503 0.00553 1.71627 A18 1.69751 -0.00310 0.00000 -0.03404 -0.03410 1.66340 A19 1.88371 0.00038 0.00000 -0.00507 -0.00511 1.87860 A20 1.91828 -0.00015 0.00000 0.00336 0.00375 1.92203 A21 1.96883 -0.00116 0.00000 -0.00094 -0.00130 1.96753 A22 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84411 A23 1.91222 0.00039 0.00000 -0.00329 -0.00301 1.90921 A24 1.93022 0.00093 0.00000 0.00723 0.00705 1.93726 A25 2.14575 -0.00066 0.00000 0.00483 0.00497 2.15072 A26 1.96885 -0.00115 0.00000 -0.00092 -0.00129 1.96757 A27 1.91840 -0.00015 0.00000 0.00334 0.00373 1.92213 A28 1.88363 0.00037 0.00000 -0.00507 -0.00511 1.87853 A29 1.93017 0.00093 0.00000 0.00723 0.00705 1.93722 A30 1.91221 0.00039 0.00000 -0.00330 -0.00301 1.90920 A31 1.84592 -0.00035 0.00000 -0.00171 -0.00183 1.84409 A32 2.14658 -0.00066 0.00000 0.00477 0.00491 2.15149 A33 2.02292 -0.00537 0.00000 -0.05678 -0.05658 1.96634 A34 1.89777 -0.00031 0.00000 0.00786 0.00762 1.90539 A35 1.89784 -0.00030 0.00000 0.00784 0.00760 1.90545 A36 1.88858 0.00114 0.00000 0.01767 0.01731 1.90589 A37 1.88856 0.00114 0.00000 0.01767 0.01731 1.90587 A38 1.86178 0.00452 0.00000 0.01074 0.01080 1.87258 A39 1.88095 -0.00063 0.00000 -0.00869 -0.00863 1.87232 A40 1.53341 0.00302 0.00000 0.00484 0.00417 1.53758 A41 1.79110 0.00539 0.00000 0.01997 0.01982 1.81092 A42 2.30103 -0.00510 0.00000 -0.03756 -0.03735 2.26368 A43 1.90598 -0.00243 0.00000 -0.00155 -0.00171 1.90428 A44 1.94084 0.00391 0.00000 0.03392 0.03382 1.97466 A45 1.88081 -0.00063 0.00000 -0.00867 -0.00862 1.87220 A46 1.53295 0.00302 0.00000 0.00489 0.00422 1.53717 A47 1.79115 0.00539 0.00000 0.02002 0.01987 1.81102 A48 2.30123 -0.00510 0.00000 -0.03759 -0.03738 2.26384 A49 1.90600 -0.00242 0.00000 -0.00155 -0.00171 1.90429 A50 1.94095 0.00391 0.00000 0.03389 0.03379 1.97474 A51 1.07287 -0.00008 0.00000 -0.00576 -0.00594 1.06693 A52 1.81249 -0.00011 0.00000 -0.00107 -0.00109 1.81140 A53 1.81321 -0.00011 0.00000 -0.00115 -0.00117 1.81204 A54 1.87450 0.00011 0.00000 -0.00453 -0.00453 1.86997 A55 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.86998 D1 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00013 D2 -2.96977 0.00234 0.00000 0.03185 0.03212 -2.93765 D3 2.96997 -0.00233 0.00000 -0.03188 -0.03215 2.93782 D4 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D5 2.95420 0.00061 0.00000 0.01161 0.01132 2.96552 D6 -0.61637 -0.00369 0.00000 0.00955 0.00937 -0.60700 D7 1.16008 -0.00334 0.00000 -0.01118 -0.01148 1.14860 D8 -0.01381 0.00297 0.00000 0.04315 0.04302 0.02922 D9 2.69881 -0.00133 0.00000 0.04109 0.04107 2.73988 D10 -1.80792 -0.00098 0.00000 0.02036 0.02022 -1.78770 D11 -2.95408 -0.00062 0.00000 -0.01163 -0.01134 -2.96542 D12 0.61608 0.00369 0.00000 -0.00953 -0.00935 0.60674 D13 -1.15990 0.00334 0.00000 0.01118 0.01148 -1.14842 D14 0.01402 -0.00297 0.00000 -0.04316 -0.04303 -0.02901 D15 -2.69900 0.00133 0.00000 -0.04106 -0.04104 -2.74004 D16 1.80819 0.00098 0.00000 -0.02035 -0.02021 1.78799 D17 1.52821 -0.00319 0.00000 0.00309 0.00305 1.53126 D18 -2.74976 -0.00348 0.00000 0.00004 0.00003 -2.74973 D19 -0.58686 -0.00322 0.00000 0.01130 0.01111 -0.57575 D20 -1.20873 0.00123 0.00000 0.01019 0.01019 -1.19854 D21 0.79649 0.00094 0.00000 0.00715 0.00717 0.80366 D22 2.95938 0.00120 0.00000 0.01840 0.01825 2.97764 D23 -2.99484 0.00267 0.00000 0.01921 0.01893 -2.97591 D24 -0.98963 0.00238 0.00000 0.01617 0.01592 -0.97371 D25 1.17327 0.00265 0.00000 0.02743 0.02700 1.20027 D26 1.01653 -0.00249 0.00000 -0.01742 -0.01717 0.99936 D27 -1.31432 0.00195 0.00000 0.02338 0.02344 -1.29088 D28 3.02711 -0.00299 0.00000 -0.01342 -0.01347 3.01364 D29 -3.13517 -0.00234 0.00000 -0.02200 -0.02169 3.12633 D30 0.81716 0.00211 0.00000 0.01880 0.01893 0.83609 D31 -1.12459 -0.00283 0.00000 -0.01800 -0.01799 -1.14258 D32 -1.10323 -0.00276 0.00000 -0.01805 -0.01766 -1.12089 D33 2.84910 0.00168 0.00000 0.02275 0.02296 2.87205 D34 0.90734 -0.00326 0.00000 -0.01405 -0.01396 0.89338 D35 0.58719 0.00322 0.00000 -0.01130 -0.01112 0.57607 D36 2.75013 0.00349 0.00000 -0.00004 -0.00003 2.75010 D37 -1.52784 0.00319 0.00000 -0.00309 -0.00306 -1.53090 D38 -2.95943 -0.00120 0.00000 -0.01838 -0.01823 -2.97765 D39 -0.79648 -0.00094 0.00000 -0.00712 -0.00714 -0.80363 D40 1.20873 -0.00123 0.00000 -0.01017 -0.01017 1.19856 D41 -1.17321 -0.00265 0.00000 -0.02744 -0.02701 -1.20022 D42 0.98974 -0.00239 0.00000 -0.01618 -0.01592 0.97381 D43 2.99495 -0.00268 0.00000 -0.01923 -0.01895 2.97600 D44 -1.01729 0.00249 0.00000 0.01743 0.01718 -1.00011 D45 1.31357 -0.00196 0.00000 -0.02337 -0.02344 1.29014 D46 -3.02788 0.00299 0.00000 0.01345 0.01350 -3.01437 D47 3.13440 0.00234 0.00000 0.02201 0.02170 -3.12708 D48 -0.81792 -0.00211 0.00000 -0.01879 -0.01891 -0.83683 D49 1.12381 0.00284 0.00000 0.01804 0.01803 1.14184 D50 1.10244 0.00276 0.00000 0.01808 0.01768 1.12012 D51 -2.84988 -0.00168 0.00000 -0.02272 -0.02293 -2.87282 D52 -0.90815 0.00326 0.00000 0.01410 0.01401 -0.89414 D53 1.72204 -0.00041 0.00000 0.02542 0.02544 1.74748 D54 -2.53203 -0.00023 0.00000 0.02021 0.02030 -2.51173 D55 -0.46316 0.00052 0.00000 0.01910 0.01935 -0.44381 D56 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D57 -2.15661 0.00034 0.00000 -0.00915 -0.00930 -2.16591 D58 2.09853 -0.00001 0.00000 -0.00932 -0.00937 2.08917 D59 -2.09896 0.00001 0.00000 0.00933 0.00938 -2.08958 D60 2.02778 0.00034 0.00000 0.00018 0.00008 2.02786 D61 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D62 2.15613 -0.00034 0.00000 0.00916 0.00931 2.16544 D63 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D64 -2.02835 -0.00034 0.00000 -0.00016 -0.00006 -2.02841 D65 0.50849 -0.00079 0.00000 -0.02379 -0.02393 0.48457 D66 -1.21023 -0.00071 0.00000 -0.02205 -0.02215 -1.23238 D67 -1.72105 0.00040 0.00000 -0.02551 -0.02553 -1.74659 D68 0.46423 -0.00053 0.00000 -0.01918 -0.01943 0.44480 D69 2.53306 0.00022 0.00000 -0.02030 -0.02039 2.51267 D70 -0.50904 0.00079 0.00000 0.02384 0.02397 -0.48507 D71 1.20850 0.00071 0.00000 0.02222 0.02232 1.23081 D72 -2.58674 -0.00006 0.00000 -0.00323 -0.00333 -2.59007 D73 2.58767 0.00006 0.00000 0.00311 0.00320 2.59088 D74 1.56526 0.00245 0.00000 0.00738 0.00733 1.57259 D75 0.45649 0.00258 0.00000 0.01371 0.01386 0.47035 D76 -0.45552 -0.00258 0.00000 -0.01385 -0.01400 -0.46952 D77 -1.56429 -0.00246 0.00000 -0.00752 -0.00747 -1.57176 D78 -1.98608 -0.00038 0.00000 0.00151 0.00160 -1.98448 D79 2.08631 0.00575 0.00000 0.05530 0.05561 2.14192 D80 0.05785 0.00153 0.00000 0.02045 0.02049 0.07834 D81 1.98628 0.00038 0.00000 -0.00156 -0.00165 1.98464 D82 -2.08607 -0.00575 0.00000 -0.05535 -0.05567 -2.14174 D83 -0.05759 -0.00153 0.00000 -0.02051 -0.02055 -0.07814 D84 0.00043 0.00000 0.00000 -0.00003 -0.00003 0.00040 D85 1.80700 0.00097 0.00000 -0.02208 -0.02176 1.78523 D86 -1.93289 -0.00479 0.00000 -0.01825 -0.01800 -1.95089 D87 -1.80683 -0.00097 0.00000 0.02212 0.02180 -1.78503 D88 -0.00026 0.00000 0.00000 0.00007 0.00007 -0.00019 D89 2.54303 -0.00576 0.00000 0.00390 0.00384 2.54687 D90 1.93374 0.00479 0.00000 0.01812 0.01787 1.95162 D91 -2.54287 0.00576 0.00000 -0.00392 -0.00386 -2.54673 D92 0.00043 0.00000 0.00000 -0.00009 -0.00009 0.00033 D93 1.95555 0.00009 0.00000 -0.01341 -0.01338 1.94217 D94 -0.03682 -0.00082 0.00000 -0.01258 -0.01249 -0.04932 D95 -2.71105 0.00650 0.00000 0.00808 0.00832 -2.70272 D96 -1.95610 -0.00009 0.00000 0.01352 0.01349 -1.94261 D97 0.03615 0.00082 0.00000 0.01273 0.01264 0.04879 D98 2.71094 -0.00650 0.00000 -0.00803 -0.00829 2.70266 Item Value Threshold Converged? Maximum Force 0.015347 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121818 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-4.919584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072162 0.703637 -0.677422 2 6 0 -2.072660 -0.701552 -0.678573 3 6 0 -1.135653 -1.360168 0.106607 4 6 0 -1.134541 1.360240 0.108745 5 1 0 -2.656120 1.248278 -1.415298 6 1 0 -2.656985 -1.244554 -1.417371 7 1 0 -0.999919 -2.435919 0.004016 8 1 0 -0.998073 2.436076 0.008016 9 6 0 -0.710370 -0.777180 1.435175 10 1 0 -1.413527 -1.143565 2.201121 11 1 0 0.275128 -1.171928 1.723663 12 6 0 -0.709864 0.774749 1.436436 13 1 0 0.275818 1.168336 1.725864 14 1 0 -1.412973 1.140337 2.202807 15 6 0 2.383842 -0.000409 0.350778 16 6 0 0.689655 0.696473 -1.003022 17 6 0 0.689556 -0.695371 -1.003893 18 1 0 2.235881 -0.000864 1.437563 19 1 0 0.419592 1.383924 -1.784709 20 1 0 0.419285 -1.381932 -1.786274 21 1 0 3.445243 -0.000488 0.068159 22 8 0 1.747061 1.153671 -0.210188 23 8 0 1.746611 -1.153722 -0.211299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405189 0.000000 3 C 2.398132 1.388620 0.000000 4 C 1.388640 2.398108 2.720408 0.000000 5 H 1.087246 2.164492 3.381125 2.156490 0.000000 6 H 2.164484 1.087249 2.156462 3.381097 2.492833 7 H 3.386867 2.150518 1.089123 3.799988 4.281444 8 H 2.150544 3.386864 3.800015 1.089126 2.487129 9 C 2.917252 2.515846 1.511897 2.551059 4.001702 10 H 3.483096 2.987050 2.123939 3.274890 4.510370 11 H 3.846130 3.391769 2.154206 3.317679 4.929776 12 C 2.515812 2.917180 2.551002 1.511923 3.484901 13 H 3.391863 3.846186 3.317766 2.154301 4.297622 14 H 2.986797 3.482828 3.274673 2.123906 3.827239 15 C 4.626969 4.627264 3.780927 3.780074 5.484475 16 C 2.780953 3.112896 2.965265 2.237029 3.415944 17 C 3.113020 2.781315 2.237533 2.964933 3.891089 18 H 4.850641 4.851033 3.871226 3.870155 5.799211 19 H 2.810287 3.432793 3.677757 2.449705 3.100785 20 H 3.433141 2.810642 2.449756 3.677632 4.063711 21 H 5.611902 5.612161 4.778579 4.777829 6.402085 22 O 3.873926 4.272178 3.837940 2.906548 4.566098 23 O 4.272012 3.874227 2.907083 3.837117 5.157835 6 7 8 9 10 6 H 0.000000 7 H 2.487078 0.000000 8 H 4.281443 4.871997 0.000000 9 C 3.484934 2.209857 3.527687 0.000000 10 H 3.827514 2.582348 4.218547 1.102425 0.000000 11 H 4.297517 2.486082 4.193111 1.100116 1.755085 12 C 4.001635 3.527654 2.209855 1.551930 2.181699 13 H 4.929838 4.193199 2.486155 2.200477 2.902523 14 H 4.510095 4.218400 2.582284 2.181693 2.283902 15 C 5.484905 4.183514 4.182259 3.369486 4.376138 16 C 3.890922 3.698738 2.626184 3.174354 4.251546 17 C 3.416417 2.626731 3.698380 2.813457 3.859527 18 H 5.799789 4.295923 4.294269 3.046812 3.899611 19 H 4.063147 4.450365 2.516080 4.039162 5.063137 20 H 3.101355 2.515982 4.450345 3.466926 4.394921 21 H 6.402475 5.069014 5.067891 4.443096 5.428056 22 O 5.157946 4.525145 3.037752 3.531908 4.591407 23 O 4.566675 3.038720 4.524162 2.981512 3.975719 11 12 13 14 15 11 H 0.000000 12 C 2.200513 0.000000 13 H 2.340265 1.100112 0.000000 14 H 2.902728 1.102425 1.755070 0.000000 15 C 2.775598 3.369056 2.774994 4.375741 0.000000 16 C 3.331301 2.813491 2.800131 3.859455 2.277869 17 C 2.799718 3.174088 3.331090 4.251280 2.277874 18 H 2.301694 3.046143 2.300434 3.898983 1.096812 19 H 4.343031 3.467353 3.520123 4.395214 3.214803 20 H 3.519167 4.038825 4.342760 5.062783 3.214822 21 H 3.763322 4.442757 3.762897 5.427749 1.098383 22 O 3.363744 2.981850 2.431681 3.975995 1.432505 23 O 2.430982 3.531048 3.362706 4.590597 1.432524 16 17 18 19 20 16 C 0.000000 17 C 1.391844 0.000000 18 H 2.972129 2.972233 0.000000 19 H 1.075433 2.237414 3.949630 0.000000 20 H 2.237488 1.075422 3.949746 2.765857 0.000000 21 H 3.037507 3.037428 1.826972 3.808449 3.808376 22 O 1.398473 2.273157 2.070502 2.072271 3.267464 23 O 2.273149 1.398448 2.070559 3.267452 2.072298 21 22 23 21 H 0.000000 22 O 2.072048 0.000000 23 O 2.072051 2.307393 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067700 0.703566 -0.707788 2 6 0 -2.068160 -0.701623 -0.708865 3 6 0 -1.142520 -1.360178 0.089735 4 6 0 -1.141481 1.360229 0.091732 5 1 0 -2.641006 1.248155 -1.454009 6 1 0 -2.641801 -1.244678 -1.455951 7 1 0 -1.005309 -2.435933 -0.010834 8 1 0 -1.003598 2.436062 -0.007088 9 6 0 -0.736378 -0.777108 1.424242 10 1 0 -1.450462 -1.143460 2.180027 11 1 0 0.244879 -1.171822 1.726882 12 6 0 -0.735915 0.774822 1.425421 13 1 0 0.245500 1.168442 1.728959 14 1 0 -1.449968 1.140441 2.181590 15 6 0 2.373082 -0.000347 0.384369 16 6 0 0.698509 0.696429 -0.993673 17 6 0 0.698446 -0.695414 -0.994466 18 1 0 2.209522 -0.000742 1.468916 19 1 0 0.439694 1.383831 -1.779198 20 1 0 0.439454 -1.382025 -1.780609 21 1 0 3.438434 -0.000425 0.117029 22 8 0 1.744409 1.153690 -0.185754 23 8 0 1.744011 -1.153703 -0.186740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062293 1.0592364 0.9900137 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3001027632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000027 0.006224 -0.000009 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811794 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008265888 -0.006057567 0.001187425 2 6 -0.008259296 0.006063727 0.001191052 3 6 0.008653379 0.000578801 -0.003671412 4 6 0.008651068 -0.000580036 -0.003676834 5 1 0.000581801 0.000241546 -0.001147220 6 1 0.000580896 -0.000240023 -0.001145366 7 1 -0.002392918 -0.000227966 0.000484735 8 1 -0.002393376 0.000227260 0.000484114 9 6 -0.000211518 -0.002877442 0.004856607 10 1 0.001510539 0.000581269 -0.001407606 11 1 -0.003323367 -0.000533360 -0.001805141 12 6 -0.000211897 0.002865654 0.004863350 13 1 -0.003323605 0.000548032 -0.001811020 14 1 0.001512198 -0.000580590 -0.001408484 15 6 -0.007257266 0.000008049 -0.007840697 16 6 -0.000809345 0.009558023 0.009132484 17 6 -0.000821930 -0.009567269 0.009127298 18 1 0.003967002 -0.000009904 0.000147016 19 1 0.001624390 -0.002787591 -0.004250634 20 1 0.001628501 0.002790715 -0.004251081 21 1 0.000422516 -0.000001007 0.003742885 22 8 0.004065369 -0.005748267 -0.001400716 23 8 0.004072746 0.005747947 -0.001400756 ------------------------------------------------------------------- Cartesian Forces: Max 0.009567269 RMS 0.004105569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764373 RMS 0.001409798 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00053 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03319 0.03727 Eigenvalues --- 0.04172 0.04290 0.04728 0.05028 0.05279 Eigenvalues --- 0.05302 0.05451 0.05633 0.06218 0.06464 Eigenvalues --- 0.08240 0.08398 0.08865 0.09428 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18897 0.23090 0.23914 0.25534 Eigenvalues --- 0.26076 0.27578 0.28270 0.29835 0.30384 Eigenvalues --- 0.31000 0.32083 0.33288 0.33985 0.35164 Eigenvalues --- 0.35184 0.36042 0.36147 0.38803 0.38925 Eigenvalues --- 0.40717 0.40995 0.43291 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.55594 -0.55574 0.18265 -0.18257 -0.14308 D95 R23 D85 D87 D9 1 0.14304 0.13455 0.11431 -0.11429 -0.11013 RFO step: Lambda0=7.686196652D-04 Lambda=-3.69358162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753553 RMS(Int)= 0.00035392 Iteration 2 RMS(Cart)= 0.00034783 RMS(Int)= 0.00016700 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 -0.00455 0.00000 0.00380 0.00353 2.65895 R2 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62411 0.00576 0.00000 -0.00472 -0.00485 2.61926 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R7 2.85707 0.00125 0.00000 0.00510 0.00515 2.86222 R8 4.22833 0.00083 0.00000 0.12817 0.12830 4.35663 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R10 2.85712 0.00125 0.00000 0.00508 0.00512 2.86224 R11 4.22737 0.00083 0.00000 0.12850 0.12863 4.35601 R12 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R13 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R14 2.93272 0.00133 0.00000 0.01203 0.01196 2.94468 R15 4.34957 0.00153 0.00000 0.07368 0.07368 4.42325 R16 2.07891 -0.00229 0.00000 -0.00845 -0.00845 2.07046 R17 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R18 4.34719 0.00154 0.00000 0.07448 0.07448 4.42167 R19 2.07267 -0.00059 0.00000 0.00198 0.00183 2.07450 R20 2.07564 -0.00055 0.00000 0.00032 0.00032 2.07596 R21 2.70704 -0.00402 0.00000 -0.01495 -0.01507 2.69198 R22 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R23 2.63020 0.00241 0.00000 -0.00816 -0.00774 2.62247 R24 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R25 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R26 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64268 -0.00220 0.00000 -0.01144 -0.01144 2.63124 A1 2.06410 -0.00015 0.00000 0.00348 0.00335 2.06746 A2 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A3 2.10600 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A4 2.06416 -0.00015 0.00000 0.00346 0.00334 2.06750 A5 2.09460 0.00001 0.00000 -0.00353 -0.00380 2.09079 A6 2.10597 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A7 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A8 2.09878 -0.00030 0.00000 0.00096 0.00119 2.09998 A9 1.70004 0.00292 0.00000 0.02261 0.02248 1.72252 A10 2.01372 0.00020 0.00000 0.00481 0.00491 2.01863 A11 1.71636 0.00018 0.00000 0.01642 0.01664 1.73300 A12 1.66303 -0.00130 0.00000 -0.02537 -0.02534 1.63769 A13 2.09360 -0.00069 0.00000 -0.01170 -0.01213 2.08147 A14 2.09868 -0.00030 0.00000 0.00100 0.00123 2.09991 A15 1.70010 0.00292 0.00000 0.02259 0.02246 1.72256 A16 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A17 1.71627 0.00018 0.00000 0.01641 0.01663 1.73290 A18 1.66340 -0.00130 0.00000 -0.02548 -0.02544 1.63796 A19 1.87860 0.00009 0.00000 -0.00029 -0.00033 1.87827 A20 1.92203 -0.00001 0.00000 -0.00746 -0.00720 1.91483 A21 1.96753 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A22 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A23 1.90921 0.00015 0.00000 -0.00229 -0.00213 1.90708 A24 1.93726 0.00030 0.00000 0.01023 0.01009 1.94735 A25 2.15072 0.00000 0.00000 0.00540 0.00522 2.15594 A26 1.96757 -0.00039 0.00000 -0.00012 -0.00030 1.96727 A27 1.92213 -0.00001 0.00000 -0.00751 -0.00726 1.91488 A28 1.87853 0.00009 0.00000 -0.00028 -0.00031 1.87821 A29 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A30 1.90920 0.00015 0.00000 -0.00229 -0.00213 1.90707 A31 1.84409 -0.00013 0.00000 -0.00038 -0.00044 1.84365 A32 2.15149 0.00000 0.00000 0.00514 0.00496 2.15645 A33 1.96634 -0.00221 0.00000 -0.04337 -0.04333 1.92301 A34 1.90539 -0.00011 0.00000 0.01094 0.01099 1.91638 A35 1.90545 -0.00011 0.00000 0.01091 0.01096 1.91641 A36 1.90589 0.00048 0.00000 0.01018 0.01010 1.91598 A37 1.90587 0.00048 0.00000 0.01018 0.01011 1.91597 A38 1.87258 0.00166 0.00000 0.00327 0.00294 1.87552 A39 1.87232 -0.00033 0.00000 -0.00656 -0.00654 1.86577 A40 1.53758 0.00143 0.00000 0.00811 0.00761 1.54519 A41 1.81092 0.00234 0.00000 0.03143 0.03135 1.84226 A42 2.26368 -0.00235 0.00000 -0.03646 -0.03628 2.22740 A43 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A44 1.97466 0.00161 0.00000 0.02153 0.02105 1.99571 A45 1.87220 -0.00033 0.00000 -0.00649 -0.00648 1.86572 A46 1.53717 0.00144 0.00000 0.00828 0.00779 1.54496 A47 1.81102 0.00234 0.00000 0.03147 0.03139 1.84241 A48 2.26384 -0.00235 0.00000 -0.03655 -0.03637 2.22747 A49 1.90429 -0.00096 0.00000 -0.00064 -0.00089 1.90341 A50 1.97474 0.00161 0.00000 0.02147 0.02099 1.99573 A51 1.06693 -0.00019 0.00000 -0.00791 -0.00799 1.05893 A52 1.81140 -0.00015 0.00000 -0.00286 -0.00285 1.80855 A53 1.81204 -0.00015 0.00000 -0.00309 -0.00308 1.80896 A54 1.86997 0.00008 0.00000 -0.00301 -0.00317 1.86681 A55 1.86998 0.00008 0.00000 -0.00301 -0.00317 1.86682 D1 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00007 D2 -2.93765 0.00118 0.00000 0.03702 0.03718 -2.90047 D3 2.93782 -0.00118 0.00000 -0.03712 -0.03728 2.90054 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 2.96552 0.00042 0.00000 0.02222 0.02193 2.98746 D6 -0.60700 -0.00163 0.00000 0.00778 0.00766 -0.59934 D7 1.14860 -0.00144 0.00000 -0.00816 -0.00827 1.14033 D8 0.02922 0.00160 0.00000 0.05914 0.05896 0.08818 D9 2.73988 -0.00045 0.00000 0.04470 0.04468 2.78456 D10 -1.78770 -0.00026 0.00000 0.02876 0.02875 -1.75895 D11 -2.96542 -0.00042 0.00000 -0.02226 -0.02198 -2.98739 D12 0.60674 0.00163 0.00000 -0.00767 -0.00755 0.59919 D13 -1.14842 0.00144 0.00000 0.00814 0.00826 -1.14016 D14 -0.02901 -0.00160 0.00000 -0.05921 -0.05903 -0.08804 D15 -2.74004 0.00045 0.00000 -0.04462 -0.04460 -2.78465 D16 1.78799 0.00026 0.00000 -0.02881 -0.02880 1.75919 D17 1.53126 -0.00146 0.00000 0.00529 0.00525 1.53651 D18 -2.74973 -0.00157 0.00000 0.00080 0.00082 -2.74891 D19 -0.57575 -0.00147 0.00000 0.00843 0.00831 -0.56744 D20 -1.19854 0.00070 0.00000 0.02311 0.02317 -1.17537 D21 0.80366 0.00059 0.00000 0.01862 0.01875 0.82240 D22 2.97764 0.00069 0.00000 0.02625 0.02623 3.00387 D23 -2.97591 0.00111 0.00000 0.01652 0.01638 -2.95953 D24 -0.97371 0.00100 0.00000 0.01203 0.01195 -0.96176 D25 1.20027 0.00110 0.00000 0.01966 0.01944 1.21971 D26 0.99936 -0.00104 0.00000 -0.01167 -0.01153 0.98783 D27 -1.29088 0.00100 0.00000 0.02580 0.02585 -1.26503 D28 3.01364 -0.00118 0.00000 -0.00062 -0.00070 3.01293 D29 3.12633 -0.00097 0.00000 -0.01410 -0.01377 3.11256 D30 0.83609 0.00107 0.00000 0.02337 0.02361 0.85970 D31 -1.14258 -0.00111 0.00000 -0.00306 -0.00295 -1.14553 D32 -1.12089 -0.00101 0.00000 -0.01160 -0.01136 -1.13225 D33 2.87205 0.00103 0.00000 0.02587 0.02602 2.89807 D34 0.89338 -0.00115 0.00000 -0.00056 -0.00054 0.89284 D35 0.57607 0.00147 0.00000 -0.00851 -0.00839 0.56769 D36 2.75010 0.00157 0.00000 -0.00089 -0.00091 2.74919 D37 -1.53090 0.00146 0.00000 -0.00538 -0.00534 -1.53623 D38 -2.97765 -0.00069 0.00000 -0.02618 -0.02617 -3.00382 D39 -0.80363 -0.00059 0.00000 -0.01857 -0.01869 -0.82232 D40 1.19856 -0.00070 0.00000 -0.02306 -0.02312 1.17544 D41 -1.20022 -0.00110 0.00000 -0.01965 -0.01943 -1.21965 D42 0.97381 -0.00100 0.00000 -0.01204 -0.01196 0.96186 D43 2.97600 -0.00111 0.00000 -0.01653 -0.01639 2.95961 D44 -1.00011 0.00104 0.00000 0.01185 0.01171 -0.98840 D45 1.29014 -0.00100 0.00000 -0.02561 -0.02566 1.26448 D46 -3.01437 0.00118 0.00000 0.00084 0.00092 -3.01345 D47 -3.12708 0.00097 0.00000 0.01429 0.01396 -3.11312 D48 -0.83683 -0.00107 0.00000 -0.02317 -0.02341 -0.86025 D49 1.14184 0.00111 0.00000 0.00328 0.00317 1.14501 D50 1.12012 0.00101 0.00000 0.01180 0.01156 1.13168 D51 -2.87282 -0.00103 0.00000 -0.02567 -0.02581 -2.89863 D52 -0.89414 0.00115 0.00000 0.00078 0.00077 -0.89337 D53 1.74748 0.00017 0.00000 0.02730 0.02734 1.77482 D54 -2.51173 0.00020 0.00000 0.02309 0.02320 -2.48852 D55 -0.44381 0.00046 0.00000 0.02551 0.02574 -0.41806 D56 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D57 -2.16591 0.00007 0.00000 0.00216 0.00207 -2.16384 D58 2.08917 -0.00004 0.00000 -0.00196 -0.00200 2.08717 D59 -2.08958 0.00004 0.00000 0.00205 0.00209 -2.08749 D60 2.02786 0.00011 0.00000 0.00417 0.00413 2.03199 D61 -0.00025 0.00000 0.00000 0.00006 0.00006 -0.00019 D62 2.16544 -0.00007 0.00000 -0.00204 -0.00195 2.16349 D63 -0.00030 0.00000 0.00000 0.00008 0.00008 -0.00022 D64 -2.02841 -0.00011 0.00000 -0.00403 -0.00399 -2.03240 D65 0.48457 -0.00060 0.00000 -0.03163 -0.03162 0.45295 D66 -1.23238 -0.00047 0.00000 -0.02824 -0.02824 -1.26061 D67 -1.74659 -0.00017 0.00000 -0.02762 -0.02765 -1.77424 D68 0.44480 -0.00046 0.00000 -0.02585 -0.02608 0.41872 D69 2.51267 -0.00020 0.00000 -0.02341 -0.02352 2.48915 D70 -0.48507 0.00060 0.00000 0.03180 0.03179 -0.45328 D71 1.23081 0.00048 0.00000 0.02878 0.02878 1.25959 D72 -2.59007 -0.00012 0.00000 -0.00473 -0.00476 -2.59483 D73 2.59088 0.00012 0.00000 0.00440 0.00444 2.59532 D74 1.57259 0.00081 0.00000 0.00343 0.00340 1.57599 D75 0.47035 0.00106 0.00000 0.01256 0.01261 0.48295 D76 -0.46952 -0.00106 0.00000 -0.01290 -0.01294 -0.48246 D77 -1.57176 -0.00082 0.00000 -0.00377 -0.00374 -1.57550 D78 -1.98448 0.00028 0.00000 0.02224 0.02226 -1.96222 D79 2.14192 0.00278 0.00000 0.06239 0.06245 2.20438 D80 0.07834 0.00103 0.00000 0.04294 0.04311 0.12145 D81 1.98464 -0.00028 0.00000 -0.02233 -0.02235 1.96229 D82 -2.14174 -0.00278 0.00000 -0.06250 -0.06256 -2.20430 D83 -0.07814 -0.00103 0.00000 -0.04306 -0.04322 -0.12137 D84 0.00040 0.00000 0.00000 -0.00012 -0.00011 0.00028 D85 1.78523 0.00052 0.00000 -0.01277 -0.01273 1.77251 D86 -1.95089 -0.00210 0.00000 -0.03306 -0.03288 -1.98377 D87 -1.78503 -0.00052 0.00000 0.01282 0.01278 -1.77225 D88 -0.00019 0.00000 0.00000 0.00017 0.00017 -0.00003 D89 2.54687 -0.00262 0.00000 -0.02012 -0.01999 2.52689 D90 1.95162 0.00210 0.00000 0.03276 0.03258 1.98419 D91 -2.54673 0.00262 0.00000 0.02011 0.01996 -2.52677 D92 0.00033 0.00000 0.00000 -0.00019 -0.00019 0.00014 D93 1.94217 -0.00021 0.00000 -0.01903 -0.01896 1.92321 D94 -0.04932 -0.00057 0.00000 -0.02666 -0.02667 -0.07599 D95 -2.70272 0.00289 0.00000 0.00995 0.01046 -2.69226 D96 -1.94261 0.00021 0.00000 0.01924 0.01916 -1.92345 D97 0.04879 0.00057 0.00000 0.02696 0.02697 0.07576 D98 2.70266 -0.00288 0.00000 -0.00994 -0.01046 2.69220 Item Value Threshold Converged? Maximum Force 0.005764 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118216 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy=-1.625878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111262 0.704542 -0.658142 2 6 0 -2.111715 -0.702515 -0.659272 3 6 0 -1.170473 -1.363934 0.113862 4 6 0 -1.169518 1.364062 0.116008 5 1 0 -2.676496 1.246071 -1.414160 6 1 0 -2.677302 -1.242456 -1.416162 7 1 0 -1.062278 -2.442888 0.013319 8 1 0 -1.060630 2.443114 0.017274 9 6 0 -0.721580 -0.780288 1.437468 10 1 0 -1.411317 -1.143317 2.212032 11 1 0 0.261386 -1.183665 1.704843 12 6 0 -0.721139 0.777970 1.438721 13 1 0 0.262005 1.180338 1.706959 14 1 0 -1.410819 1.140132 2.213742 15 6 0 2.415066 -0.000518 0.342453 16 6 0 0.731642 0.694426 -1.002324 17 6 0 0.731470 -0.693323 -1.003230 18 1 0 2.262534 -0.001112 1.429585 19 1 0 0.455466 1.352397 -1.808958 20 1 0 0.455128 -1.350234 -1.810667 21 1 0 3.488833 -0.000573 0.110424 22 8 0 1.798111 1.148430 -0.230762 23 8 0 1.797712 -1.148591 -0.232112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407057 0.000000 3 C 2.399931 1.386055 0.000000 4 C 1.386058 2.399903 2.727997 0.000000 5 H 1.088258 2.164675 3.378621 2.150888 0.000000 6 H 2.164670 1.088259 2.150875 3.378594 2.488528 7 H 3.384900 2.140700 1.089017 3.809845 4.272214 8 H 2.140712 3.384889 3.809857 1.089017 2.468388 9 C 2.920191 2.516911 1.514622 2.558347 4.007444 10 H 3.484596 2.988185 2.123440 3.277002 4.523176 11 H 3.844279 3.384103 2.148008 3.326078 4.925743 12 C 2.516877 2.920122 2.558301 1.514635 3.490197 13 H 3.384151 3.844311 3.326149 2.148054 4.287248 14 H 2.987989 3.484367 3.276829 2.123407 3.843805 15 C 4.688917 4.689136 3.842817 3.842212 5.528443 16 C 2.863680 3.186504 3.016746 2.305100 3.476970 17 C 3.186572 2.863930 2.305428 3.016502 3.942632 18 H 4.897616 4.897892 3.920962 3.920225 5.834070 19 H 2.886553 3.483512 3.703966 2.519167 3.158537 20 H 3.483788 2.886856 2.519241 3.703910 4.087186 21 H 5.696398 5.696604 4.854678 4.854121 6.472230 22 O 3.957637 4.346994 3.904257 2.995591 4.629479 23 O 4.346916 3.957912 2.996029 3.903725 5.210583 6 7 8 9 10 6 H 0.000000 7 H 2.468350 0.000000 8 H 4.272212 4.886004 0.000000 9 C 3.490222 2.215517 3.538676 0.000000 10 H 3.844000 2.577800 4.219294 1.098854 0.000000 11 H 4.287192 2.489776 4.212973 1.095639 1.748373 12 C 4.007375 3.538654 2.215507 1.558258 2.183049 13 H 4.925783 4.213064 2.489780 2.210004 2.907659 14 H 4.522931 4.219168 2.577764 2.183041 2.283451 15 C 5.528774 4.262091 4.261167 3.412571 4.409368 16 C 3.942546 3.753987 2.703651 3.199878 4.278044 17 C 3.477325 2.704049 3.753704 2.841816 3.889980 18 H 5.834483 4.361474 4.360308 3.084171 3.926072 19 H 4.086782 4.475313 2.612152 4.058702 5.087419 20 H 3.159014 2.612152 4.475308 3.501408 4.439430 21 H 6.472554 5.165941 5.165065 4.482920 5.452898 22 O 5.210646 4.597713 3.148036 3.584938 4.638942 23 O 4.629960 3.148806 4.597028 3.044663 4.033824 11 12 13 14 15 11 H 0.000000 12 C 2.210020 0.000000 13 H 2.364004 1.095639 0.000000 14 H 2.907797 1.098853 1.748367 0.000000 15 C 2.809675 3.412276 2.809265 4.409105 0.000000 16 C 3.328230 2.841875 2.792290 3.889971 2.263910 17 C 2.791965 3.199672 3.328081 4.277835 2.263920 18 H 2.340682 3.083725 2.339846 3.925668 1.097780 19 H 4.337750 3.501684 3.525437 4.439617 3.209203 20 H 3.524782 4.058494 4.337601 5.087195 3.209207 21 H 3.789234 4.482674 3.788917 5.452683 1.098551 22 O 3.398052 3.044838 2.472934 4.033969 1.424532 23 O 2.472513 3.584401 3.397397 4.638441 1.424543 16 17 18 19 20 16 C 0.000000 17 C 1.387750 0.000000 18 H 2.956617 2.956670 0.000000 19 H 1.076967 2.215930 3.947866 0.000000 20 H 2.215968 1.076964 3.947920 2.702631 0.000000 21 H 3.053414 3.053388 1.801110 3.836127 3.836084 22 O 1.392402 2.264174 2.072170 2.082067 3.247002 23 O 2.264165 1.392394 2.072199 3.247000 2.082072 21 22 23 21 H 0.000000 22 O 2.072476 0.000000 23 O 2.072479 2.297022 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103385 0.704193 -0.716127 2 6 0 -2.103709 -0.702864 -0.716852 3 6 0 -1.183871 -1.363981 0.081879 4 6 0 -1.183167 1.364015 0.083241 5 1 0 -2.647813 1.245455 -1.487451 6 1 0 -2.648389 -1.243073 -1.488736 7 1 0 -1.072897 -2.442957 -0.015353 8 1 0 -1.071701 2.443047 -0.012804 9 6 0 -0.771311 -0.779910 1.417071 10 1 0 -1.481907 -1.142766 2.172629 11 1 0 0.204019 -1.183131 1.711293 12 6 0 -0.771015 0.778348 1.417873 13 1 0 0.204414 1.180872 1.712724 14 1 0 -1.481616 1.140685 2.173674 15 6 0 2.393997 -0.000218 0.407840 16 6 0 0.747854 0.694199 -0.982587 17 6 0 0.747805 -0.693551 -0.983086 18 1 0 2.211851 -0.000503 1.490404 19 1 0 0.493750 1.351910 -1.796654 20 1 0 0.493649 -1.350721 -1.797569 21 1 0 3.473697 -0.000256 0.205204 22 8 0 1.792836 1.148514 -0.182340 23 8 0 1.792635 -1.148508 -0.183020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097076 1.0247947 0.9593960 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1159366190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000116 0.005288 -0.000026 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546563 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321793 -0.000251479 -0.000002119 2 6 -0.001318053 0.000249678 -0.000001311 3 6 0.000990245 -0.000059040 -0.000515032 4 6 0.000990998 0.000062179 -0.000514442 5 1 -0.000001618 -0.000008957 -0.000053629 6 1 -0.000001767 0.000008754 -0.000053280 7 1 -0.000297352 -0.000082159 0.000330140 8 1 -0.000298078 0.000081918 0.000329346 9 6 -0.000471832 0.000036203 0.000446742 10 1 0.000004732 0.000012362 0.000041726 11 1 -0.000232175 -0.000221092 -0.000411432 12 6 -0.000470760 -0.000037550 0.000449841 13 1 -0.000233881 0.000226064 -0.000414295 14 1 0.000005987 -0.000012191 0.000042321 15 6 0.000131356 0.000000687 -0.000641476 16 6 -0.000534066 0.001374969 0.001112527 17 6 -0.000532729 -0.001377134 0.001107018 18 1 0.000258012 -0.000004702 0.000348197 19 1 0.000288466 -0.000356042 -0.000551804 20 1 0.000288434 0.000357552 -0.000551616 21 1 0.000049714 0.000000060 0.000215373 22 8 0.001352989 -0.000041142 -0.000356147 23 8 0.001353170 0.000041062 -0.000356648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377134 RMS 0.000543204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013838 RMS 0.000249008 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00053 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01527 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04725 0.05035 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06462 Eigenvalues --- 0.08230 0.08346 0.08868 0.09354 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16226 Eigenvalues --- 0.16912 0.18885 0.23043 0.23907 0.25520 Eigenvalues --- 0.26044 0.27576 0.28250 0.29812 0.30383 Eigenvalues --- 0.30981 0.32071 0.33289 0.33978 0.35164 Eigenvalues --- 0.35184 0.36042 0.36145 0.38803 0.38924 Eigenvalues --- 0.40709 0.40978 0.43202 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.55821 -0.55808 0.17998 -0.17990 -0.14541 D95 R23 D85 D87 D6 1 0.14536 0.13256 0.11193 -0.11191 -0.10533 RFO step: Lambda0=3.117295957D-06 Lambda=-2.24113190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853060 RMS(Int)= 0.00007442 Iteration 2 RMS(Cart)= 0.00006640 RMS(Int)= 0.00004214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00008 0.00000 0.00188 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00045 0.00045 2.61972 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61926 0.00101 0.00000 0.00048 0.00048 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R8 4.35663 0.00064 0.00000 0.02296 0.02298 4.37961 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00072 0.00069 2.86294 R11 4.35601 0.00064 0.00000 0.02376 0.02379 4.37980 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R13 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 2.94468 -0.00003 0.00000 0.00034 0.00031 2.94500 R15 4.42325 0.00052 0.00000 0.00034 0.00033 4.42357 R16 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R17 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R18 4.42167 0.00052 0.00000 0.00168 0.00166 4.42333 R19 2.07450 0.00027 0.00000 0.00175 0.00178 2.07628 R20 2.07596 0.00000 0.00000 -0.00086 -0.00086 2.07510 R21 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R22 2.69200 -0.00013 0.00000 0.00077 0.00074 2.69274 R23 2.62247 0.00089 0.00000 0.00197 0.00205 2.62452 R24 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R25 2.63126 0.00053 0.00000 0.00101 0.00107 2.63233 R26 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R27 2.63124 0.00053 0.00000 0.00107 0.00113 2.63237 A1 2.06746 -0.00010 0.00000 0.00029 0.00029 2.06775 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00008 0.00008 2.09926 A4 2.06750 -0.00010 0.00000 0.00024 0.00023 2.06773 A5 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A6 2.09916 0.00007 0.00000 0.00010 0.00010 2.09926 A7 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A8 2.09998 -0.00011 0.00000 -0.00064 -0.00064 2.09933 A9 1.72252 0.00058 0.00000 0.00445 0.00447 1.72699 A10 2.01863 0.00000 0.00000 -0.00186 -0.00185 2.01679 A11 1.73300 0.00002 0.00000 0.00631 0.00631 1.73931 A12 1.63769 -0.00025 0.00000 -0.00353 -0.00354 1.63415 A13 2.08147 -0.00005 0.00000 -0.00068 -0.00071 2.08076 A14 2.09991 -0.00011 0.00000 -0.00055 -0.00056 2.09935 A15 1.72256 0.00058 0.00000 0.00435 0.00436 1.72692 A16 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A17 1.73290 0.00002 0.00000 0.00637 0.00636 1.73926 A18 1.63796 -0.00025 0.00000 -0.00379 -0.00380 1.63416 A19 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A20 1.91483 0.00000 0.00000 -0.00493 -0.00496 1.90987 A21 1.96723 0.00007 0.00000 0.00052 0.00052 1.96775 A22 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A23 1.90708 0.00000 0.00000 0.00006 0.00005 1.90713 A24 1.94735 -0.00006 0.00000 0.00250 0.00250 1.94985 A25 2.15594 0.00021 0.00000 -0.00117 -0.00120 2.15474 A26 1.96727 0.00007 0.00000 0.00048 0.00048 1.96775 A27 1.91488 0.00000 0.00000 -0.00499 -0.00501 1.90986 A28 1.87821 -0.00003 0.00000 0.00163 0.00165 1.87986 A29 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A30 1.90707 0.00000 0.00000 0.00007 0.00005 1.90712 A31 1.84365 0.00003 0.00000 0.00030 0.00031 1.84396 A32 2.15645 0.00021 0.00000 -0.00159 -0.00162 2.15483 A33 1.92301 0.00018 0.00000 -0.00303 -0.00310 1.91991 A34 1.91638 -0.00023 0.00000 0.00258 0.00269 1.91907 A35 1.91641 -0.00023 0.00000 0.00257 0.00268 1.91909 A36 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A37 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A38 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A39 1.86577 -0.00010 0.00000 -0.00150 -0.00150 1.86427 A40 1.54519 0.00015 0.00000 -0.00018 -0.00022 1.54497 A41 1.84226 0.00054 0.00000 0.01948 0.01951 1.86177 A42 2.22740 -0.00024 0.00000 -0.00789 -0.00789 2.21951 A43 1.90341 -0.00017 0.00000 -0.00078 -0.00089 1.90252 A44 1.99571 0.00010 0.00000 -0.00073 -0.00079 1.99491 A45 1.86572 -0.00010 0.00000 -0.00138 -0.00139 1.86433 A46 1.54496 0.00015 0.00000 0.00011 0.00007 1.54503 A47 1.84241 0.00054 0.00000 0.01942 0.01946 1.86187 A48 2.22747 -0.00024 0.00000 -0.00802 -0.00802 2.21945 A49 1.90341 -0.00017 0.00000 -0.00082 -0.00093 1.90248 A50 1.99573 0.00010 0.00000 -0.00079 -0.00086 1.99487 A51 1.05893 -0.00018 0.00000 0.00232 0.00231 1.06124 A52 1.80855 0.00013 0.00000 0.01405 0.01402 1.82257 A53 1.80896 0.00013 0.00000 0.01372 0.01368 1.82264 A54 1.86681 -0.00004 0.00000 -0.00114 -0.00135 1.86546 A55 1.86682 -0.00004 0.00000 -0.00114 -0.00135 1.86546 D1 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D2 -2.90047 0.00009 0.00000 0.00122 0.00122 -2.89926 D3 2.90054 -0.00009 0.00000 -0.00134 -0.00134 2.89920 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.98746 0.00015 0.00000 0.00873 0.00873 2.99619 D6 -0.59934 -0.00025 0.00000 0.00059 0.00060 -0.59875 D7 1.14033 -0.00022 0.00000 -0.00135 -0.00135 1.13898 D8 0.08818 0.00025 0.00000 0.01006 0.01006 0.09823 D9 2.78456 -0.00015 0.00000 0.00192 0.00192 2.78649 D10 -1.75895 -0.00012 0.00000 -0.00002 -0.00003 -1.75898 D11 -2.98739 -0.00015 0.00000 -0.00883 -0.00883 -2.99622 D12 0.59919 0.00025 0.00000 -0.00034 -0.00035 0.59884 D13 -1.14016 0.00022 0.00000 0.00125 0.00126 -1.13891 D14 -0.08804 -0.00025 0.00000 -0.01029 -0.01028 -0.09833 D15 -2.78465 0.00015 0.00000 -0.00180 -0.00181 -2.78645 D16 1.75919 0.00012 0.00000 -0.00021 -0.00020 1.75898 D17 1.53651 -0.00027 0.00000 0.00171 0.00171 1.53822 D18 -2.74891 -0.00025 0.00000 0.00037 0.00037 -2.74853 D19 -0.56744 -0.00029 0.00000 0.00025 0.00025 -0.56719 D20 -1.17537 0.00013 0.00000 0.00963 0.00963 -1.16574 D21 0.82240 0.00014 0.00000 0.00829 0.00829 0.83070 D22 3.00387 0.00011 0.00000 0.00817 0.00817 3.01204 D23 -2.95953 0.00023 0.00000 0.00465 0.00466 -2.95487 D24 -0.96176 0.00025 0.00000 0.00331 0.00332 -0.95844 D25 1.21971 0.00022 0.00000 0.00319 0.00320 1.22291 D26 0.98783 -0.00011 0.00000 -0.00157 -0.00157 0.98626 D27 -1.26503 0.00010 0.00000 0.00724 0.00724 -1.25779 D28 3.01293 -0.00010 0.00000 0.00607 0.00606 3.01899 D29 3.11256 0.00001 0.00000 0.00077 0.00079 3.11335 D30 0.85970 0.00023 0.00000 0.00958 0.00961 0.86930 D31 -1.14553 0.00002 0.00000 0.00842 0.00842 -1.13711 D32 -1.13225 -0.00004 0.00000 -0.00090 -0.00089 -1.13314 D33 2.89807 0.00017 0.00000 0.00791 0.00792 2.90599 D34 0.89284 -0.00003 0.00000 0.00674 0.00674 0.89958 D35 0.56769 0.00029 0.00000 -0.00054 -0.00054 0.56715 D36 2.74919 0.00025 0.00000 -0.00069 -0.00070 2.74849 D37 -1.53623 0.00027 0.00000 -0.00202 -0.00202 -1.53825 D38 -3.00382 -0.00011 0.00000 -0.00814 -0.00814 -3.01196 D39 -0.82232 -0.00014 0.00000 -0.00829 -0.00830 -0.83062 D40 1.17544 -0.00013 0.00000 -0.00962 -0.00962 1.16582 D41 -1.21965 -0.00022 0.00000 -0.00322 -0.00323 -1.22288 D42 0.96186 -0.00025 0.00000 -0.00337 -0.00339 0.95847 D43 2.95961 -0.00023 0.00000 -0.00470 -0.00470 2.95491 D44 -0.98840 0.00011 0.00000 0.00200 0.00200 -0.98640 D45 1.26448 -0.00010 0.00000 -0.00680 -0.00680 1.25767 D46 -3.01345 0.00010 0.00000 -0.00565 -0.00564 -3.01909 D47 -3.11312 -0.00001 0.00000 -0.00032 -0.00034 -3.11346 D48 -0.86025 -0.00022 0.00000 -0.00913 -0.00915 -0.86940 D49 1.14501 -0.00002 0.00000 -0.00798 -0.00798 1.13703 D50 1.13168 0.00004 0.00000 0.00135 0.00134 1.13302 D51 -2.89863 -0.00017 0.00000 -0.00746 -0.00747 -2.90610 D52 -0.89337 0.00003 0.00000 -0.00630 -0.00630 -0.89967 D53 1.77482 0.00016 0.00000 0.00459 0.00455 1.77938 D54 -2.48852 0.00013 0.00000 0.00419 0.00417 -2.48435 D55 -0.41806 0.00011 0.00000 0.00577 0.00575 -0.41231 D56 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00001 D57 -2.16384 0.00000 0.00000 0.00444 0.00446 -2.15938 D58 2.08717 0.00000 0.00000 0.00255 0.00257 2.08973 D59 -2.08749 0.00000 0.00000 -0.00221 -0.00222 -2.08971 D60 2.03199 0.00000 0.00000 0.00208 0.00210 2.03409 D61 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00001 D62 2.16349 0.00000 0.00000 -0.00406 -0.00409 2.15940 D63 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D64 -2.03240 0.00000 0.00000 -0.00165 -0.00167 -2.03406 D65 0.45295 -0.00014 0.00000 -0.00666 -0.00664 0.44631 D66 -1.26061 -0.00019 0.00000 -0.01545 -0.01546 -1.27607 D67 -1.77424 -0.00016 0.00000 -0.00515 -0.00511 -1.77935 D68 0.41872 -0.00011 0.00000 -0.00641 -0.00639 0.41233 D69 2.48915 -0.00013 0.00000 -0.00480 -0.00478 2.48437 D70 -0.45328 0.00014 0.00000 0.00698 0.00696 -0.44632 D71 1.25959 0.00019 0.00000 0.01634 0.01635 1.27595 D72 -2.59483 -0.00007 0.00000 0.00303 0.00309 -2.59174 D73 2.59532 0.00007 0.00000 -0.00348 -0.00354 2.59178 D74 1.57599 0.00002 0.00000 0.00358 0.00358 1.57957 D75 0.48295 0.00017 0.00000 -0.00292 -0.00305 0.47990 D76 -0.48246 -0.00017 0.00000 0.00249 0.00262 -0.47983 D77 -1.57550 -0.00002 0.00000 -0.00401 -0.00401 -1.57950 D78 -1.96222 0.00043 0.00000 0.03424 0.03420 -1.92802 D79 2.20438 0.00038 0.00000 0.03649 0.03644 2.24081 D80 0.12145 0.00025 0.00000 0.03783 0.03785 0.15930 D81 1.96229 -0.00043 0.00000 -0.03435 -0.03431 1.92797 D82 -2.20430 -0.00038 0.00000 -0.03660 -0.03655 -2.24084 D83 -0.12137 -0.00025 0.00000 -0.03794 -0.03797 -0.15933 D84 0.00028 0.00000 0.00000 -0.00022 -0.00022 0.00007 D85 1.77251 0.00001 0.00000 -0.00499 -0.00501 1.76750 D86 -1.98377 -0.00049 0.00000 -0.02171 -0.02172 -2.00548 D87 -1.77225 -0.00001 0.00000 0.00499 0.00500 -1.76725 D88 -0.00003 0.00000 0.00000 0.00021 0.00021 0.00018 D89 2.52689 -0.00050 0.00000 -0.01651 -0.01650 2.51038 D90 1.98419 0.00049 0.00000 0.02129 0.02130 2.00550 D91 -2.52677 0.00050 0.00000 0.01652 0.01651 -2.51025 D92 0.00014 0.00000 0.00000 -0.00020 -0.00020 -0.00006 D93 1.92321 -0.00006 0.00000 -0.01573 -0.01568 1.90753 D94 -0.07599 -0.00013 0.00000 -0.02351 -0.02352 -0.09951 D95 -2.69226 0.00041 0.00000 -0.00679 -0.00676 -2.69902 D96 -1.92345 0.00006 0.00000 0.01596 0.01590 -1.90755 D97 0.07576 0.00013 0.00000 0.02383 0.02384 0.09960 D98 2.69220 -0.00041 0.00000 0.00673 0.00670 2.69890 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043223 0.001800 NO RMS Displacement 0.008517 0.001200 NO Predicted change in Energy=-1.123256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118806 0.704974 -0.655814 2 6 0 -2.119132 -0.703075 -0.656924 3 6 0 -1.176977 -1.364803 0.115289 4 6 0 -1.176409 1.365057 0.117484 5 1 0 -2.684090 1.245863 -1.412332 6 1 0 -2.684667 -1.242507 -1.414293 7 1 0 -1.075258 -2.444917 0.019988 8 1 0 -1.074166 2.445269 0.023869 9 6 0 -0.726814 -0.780240 1.438501 10 1 0 -1.413957 -1.143391 2.215402 11 1 0 0.256469 -1.186042 1.700455 12 6 0 -0.726484 0.778184 1.439747 13 1 0 0.256976 1.183154 1.702336 14 1 0 -1.413466 1.140376 2.217240 15 6 0 2.426923 -0.000757 0.339403 16 6 0 0.740202 0.694990 -1.000234 17 6 0 0.739891 -0.693844 -1.001250 18 1 0 2.256608 -0.001526 1.424842 19 1 0 0.461196 1.346489 -1.811539 20 1 0 0.460730 -1.343985 -1.813595 21 1 0 3.504527 -0.000800 0.128268 22 8 0 1.820984 1.147847 -0.247110 23 8 0 1.820544 -1.148245 -0.248830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408050 0.000000 3 C 2.401170 1.386309 0.000000 4 C 1.386294 2.401167 2.729860 0.000000 5 H 1.088313 2.165220 3.379436 2.151196 0.000000 6 H 2.165218 1.088312 2.151210 3.379434 2.488371 7 H 3.386372 2.140536 1.089072 3.812563 4.273375 8 H 2.140530 3.386370 3.812554 1.089071 2.468421 9 C 2.920558 2.517004 1.515008 2.559203 4.007901 10 H 3.486710 2.990218 2.125008 3.278719 4.525729 11 H 3.843160 3.381416 2.144639 3.326716 4.924479 12 C 2.517002 2.920553 2.559204 1.515002 3.490745 13 H 3.381400 3.843157 3.326713 2.144630 4.284268 14 H 2.990237 3.486703 3.278726 2.125006 3.846999 15 C 4.706609 4.706648 3.859914 3.859883 5.544825 16 C 2.879697 3.201287 3.026997 2.317688 3.492716 17 C 3.201275 2.879697 2.317591 3.027019 3.956652 18 H 4.896175 4.896226 3.919561 3.919482 5.832327 19 H 2.898905 3.491696 3.707745 2.530459 3.172115 20 H 3.491804 2.899024 2.530437 3.707856 4.093680 21 H 5.721431 5.721473 4.876182 4.876150 6.498200 22 O 3.985614 4.372456 3.928424 3.027288 4.654357 23 O 4.372475 3.985695 3.027311 3.928434 5.232324 6 7 8 9 10 6 H 0.000000 7 H 2.468430 0.000000 8 H 4.273373 4.890188 0.000000 9 C 3.490747 2.214665 3.539173 0.000000 10 H 3.846974 2.574593 4.218620 1.098918 0.000000 11 H 4.284288 2.486410 4.215204 1.095509 1.748518 12 C 4.007894 3.539172 2.214670 1.558425 2.183280 13 H 4.924477 4.215216 2.486388 2.211870 2.909994 14 H 4.525717 4.218605 2.574635 2.183276 2.283768 15 C 5.544884 4.282664 4.282549 3.429528 4.424629 16 C 3.956649 3.767727 2.721065 3.205599 4.284899 17 C 3.492740 2.721020 3.767718 2.847994 3.897179 18 H 5.832403 4.364070 4.363896 3.083405 3.924525 19 H 4.093550 4.482180 2.633131 4.061662 5.092342 20 H 3.172264 2.633123 4.482257 3.507734 4.448315 21 H 6.498265 5.192289 5.192166 4.497608 5.463802 22 O 5.232303 4.622501 3.184121 3.612489 4.666753 23 O 4.654473 3.184225 4.622451 3.077587 4.066259 11 12 13 14 15 11 H 0.000000 12 C 2.211865 0.000000 13 H 2.369197 1.095512 0.000000 14 H 2.909978 1.098919 1.748523 0.000000 15 C 2.822806 3.429501 2.822747 4.424595 0.000000 16 C 3.326560 2.848086 2.788493 3.897280 2.263563 17 C 2.788399 3.205556 3.326515 4.284856 2.263581 18 H 2.340854 3.083344 2.340726 3.924447 1.098720 19 H 4.334712 3.507764 3.523591 4.448359 3.210250 20 H 3.523524 4.061688 4.334711 5.092376 3.210230 21 H 3.798217 4.497582 3.798161 5.463767 1.098094 22 O 3.418736 3.077618 2.499541 4.066294 1.424939 23 O 2.499494 3.612446 3.418656 4.666702 1.424935 16 17 18 19 20 16 C 0.000000 17 C 1.388835 0.000000 18 H 2.943742 2.943750 0.000000 19 H 1.077270 2.212961 3.938884 0.000000 20 H 2.212935 1.077274 3.938890 2.690474 0.000000 21 H 3.065801 3.065833 1.799557 3.852259 3.852230 22 O 1.392969 2.264799 2.075152 2.082286 3.242436 23 O 2.264788 1.392993 2.075161 3.242465 2.082283 21 22 23 21 H 0.000000 22 O 2.072346 0.000000 23 O 2.072349 2.296093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110543 0.704084 -0.723629 2 6 0 -2.110584 -0.703965 -0.723689 3 6 0 -1.194051 -1.364926 0.079399 4 6 0 -1.194037 1.364934 0.079556 5 1 0 -2.650898 1.244295 -1.498622 6 1 0 -2.650971 -1.244076 -1.498728 7 1 0 -1.089081 -2.445091 -0.011714 8 1 0 -1.088980 2.445096 -0.011481 9 6 0 -0.787473 -0.779285 1.416174 10 1 0 -1.499574 -1.141994 2.170479 11 1 0 0.186796 -1.184694 1.710428 12 6 0 -0.787459 0.779139 1.416257 13 1 0 0.186823 1.184503 1.710540 14 1 0 -1.499546 1.141774 2.170612 15 6 0 2.400359 0.000011 0.420139 16 6 0 0.758195 0.694419 -0.974427 17 6 0 0.758163 -0.694416 -0.974407 18 1 0 2.194665 0.000018 1.499433 19 1 0 0.505736 1.345255 -1.794906 20 1 0 0.505813 -1.345220 -1.794951 21 1 0 3.484288 0.000027 0.244332 22 8 0 1.813708 1.148055 -0.186727 23 8 0 1.813730 -1.148038 -0.186731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093531 1.0139409 0.9497321 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6366979414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000223 0.002096 -0.000049 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665644 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035248 0.000063760 0.000007333 2 6 0.000044190 -0.000067315 0.000006971 3 6 -0.000355386 0.000047312 -0.000024356 4 6 -0.000349291 -0.000042495 -0.000026798 5 1 -0.000015954 0.000007116 0.000024723 6 1 -0.000015828 -0.000007648 0.000024675 7 1 0.000035801 0.000006268 0.000010979 8 1 0.000034050 -0.000006032 0.000012592 9 6 0.000000465 0.000013779 0.000013184 10 1 -0.000023946 0.000003982 -0.000048026 11 1 0.000009774 0.000088674 0.000076360 12 6 0.000002225 -0.000013848 0.000013707 13 1 0.000007816 -0.000089479 0.000076579 14 1 -0.000022940 -0.000003079 -0.000048402 15 6 0.000089147 -0.000000042 -0.000593143 16 6 0.000276607 -0.000247293 0.000058031 17 6 0.000288365 0.000246069 0.000049173 18 1 -0.000191824 -0.000000507 -0.000107466 19 1 -0.000050102 0.000006921 0.000045476 20 1 -0.000052224 -0.000006887 0.000047177 21 1 -0.000069026 -0.000000629 -0.000028415 22 8 0.000164384 -0.000155336 0.000203764 23 8 0.000158451 0.000156708 0.000205881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593143 RMS 0.000131855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319382 RMS 0.000061402 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04203 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01499 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03317 0.03726 Eigenvalues --- 0.04102 0.04285 0.04724 0.05028 0.05274 Eigenvalues --- 0.05284 0.05446 0.05486 0.06209 0.06462 Eigenvalues --- 0.08225 0.08324 0.08866 0.09321 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15475 0.16218 Eigenvalues --- 0.16904 0.18872 0.22981 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28224 0.29808 0.30383 Eigenvalues --- 0.30980 0.32067 0.33283 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40707 0.40971 0.43203 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56366 -0.56328 0.17292 -0.17284 -0.14693 D95 R23 D85 D87 D6 1 0.14688 0.13294 0.11386 -0.11380 -0.10522 RFO step: Lambda0=2.381905566D-06 Lambda=-7.87410172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186387 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00007 0.00000 0.00039 0.00039 2.62014 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R8 4.37961 0.00024 0.00000 -0.00195 -0.00195 4.37766 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R11 4.37980 0.00024 0.00000 -0.00284 -0.00284 4.37696 R12 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R15 4.42357 0.00003 0.00000 0.01164 0.01164 4.43521 R16 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R17 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R18 4.42333 0.00003 0.00000 0.01194 0.01194 4.43527 R19 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 R20 2.07510 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R21 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69162 R22 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R23 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R24 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R25 2.63233 -0.00001 0.00000 -0.00011 -0.00011 2.63222 R26 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R27 2.63237 -0.00001 0.00000 -0.00023 -0.00023 2.63215 A1 2.06775 -0.00002 0.00000 -0.00025 -0.00025 2.06749 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00010 0.00010 2.09936 A4 2.06773 -0.00002 0.00000 -0.00019 -0.00019 2.06754 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A7 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A8 2.09933 0.00002 0.00000 -0.00028 -0.00028 2.09905 A9 1.72699 0.00007 0.00000 0.00036 0.00036 1.72735 A10 2.01679 -0.00001 0.00000 -0.00038 -0.00038 2.01640 A11 1.73931 -0.00002 0.00000 0.00045 0.00044 1.73976 A12 1.63415 -0.00006 0.00000 0.00076 0.00076 1.63491 A13 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08070 A14 2.09935 0.00002 0.00000 -0.00037 -0.00037 2.09898 A15 1.72692 0.00007 0.00000 0.00057 0.00057 1.72748 A16 2.01680 -0.00001 0.00000 -0.00043 -0.00043 2.01637 A17 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A18 1.63416 -0.00007 0.00000 0.00091 0.00091 1.63507 A19 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96758 A22 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A23 1.90713 -0.00001 0.00000 0.00025 0.00026 1.90739 A24 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A25 2.15474 0.00002 0.00000 0.00115 0.00114 2.15588 A26 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A27 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A28 1.87986 -0.00001 0.00000 -0.00021 -0.00022 1.87965 A29 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A30 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A31 1.84396 0.00003 0.00000 0.00037 0.00037 1.84433 A32 2.15483 0.00002 0.00000 0.00101 0.00100 2.15583 A33 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A34 1.91907 -0.00013 0.00000 -0.00107 -0.00107 1.91800 A35 1.91909 -0.00013 0.00000 -0.00111 -0.00112 1.91798 A36 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91618 A37 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A38 1.87365 0.00017 0.00000 0.00067 0.00066 1.87432 A39 1.86427 -0.00001 0.00000 0.00007 0.00007 1.86433 A40 1.54497 -0.00007 0.00000 -0.00017 -0.00017 1.54479 A41 1.86177 0.00011 0.00000 0.00306 0.00306 1.86483 A42 2.21951 0.00003 0.00000 -0.00110 -0.00110 2.21841 A43 1.90252 -0.00002 0.00000 -0.00031 -0.00032 1.90220 A44 1.99491 -0.00001 0.00000 -0.00021 -0.00022 1.99470 A45 1.86433 -0.00002 0.00000 -0.00016 -0.00016 1.86418 A46 1.54503 -0.00007 0.00000 -0.00047 -0.00047 1.54457 A47 1.86187 0.00011 0.00000 0.00294 0.00294 1.86481 A48 2.21945 0.00003 0.00000 -0.00093 -0.00093 2.21852 A49 1.90248 -0.00002 0.00000 -0.00020 -0.00020 1.90228 A50 1.99487 -0.00001 0.00000 -0.00010 -0.00010 1.99477 A51 1.06124 -0.00005 0.00000 -0.00406 -0.00405 1.05719 A52 1.82257 0.00011 0.00000 0.00104 0.00104 1.82360 A53 1.82264 0.00011 0.00000 0.00099 0.00099 1.82363 A54 1.86546 -0.00006 0.00000 0.00000 0.00001 1.86547 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 D1 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D2 -2.89926 -0.00001 0.00000 -0.00069 -0.00069 -2.89994 D3 2.89920 0.00001 0.00000 0.00083 0.00083 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99619 0.00000 0.00000 0.00075 0.00075 2.99694 D6 -0.59875 0.00001 0.00000 -0.00150 -0.00150 -0.60024 D7 1.13898 -0.00002 0.00000 -0.00017 -0.00017 1.13881 D8 0.09823 -0.00001 0.00000 0.00004 0.00004 0.09827 D9 2.78649 0.00000 0.00000 -0.00222 -0.00222 2.78427 D10 -1.75898 -0.00003 0.00000 -0.00089 -0.00089 -1.75986 D11 -2.99622 0.00000 0.00000 -0.00060 -0.00060 -2.99682 D12 0.59884 -0.00001 0.00000 0.00120 0.00120 0.60004 D13 -1.13891 0.00002 0.00000 0.00015 0.00015 -1.13876 D14 -0.09833 0.00001 0.00000 0.00027 0.00027 -0.09806 D15 -2.78645 0.00000 0.00000 0.00207 0.00207 -2.78439 D16 1.75898 0.00003 0.00000 0.00102 0.00102 1.76000 D17 1.53822 -0.00002 0.00000 -0.00103 -0.00103 1.53718 D18 -2.74853 0.00001 0.00000 -0.00040 -0.00040 -2.74893 D19 -0.56719 0.00000 0.00000 -0.00112 -0.00112 -0.56831 D20 -1.16574 -0.00002 0.00000 0.00061 0.00061 -1.16513 D21 0.83070 0.00001 0.00000 0.00124 0.00125 0.83194 D22 3.01204 -0.00001 0.00000 0.00053 0.00053 3.01257 D23 -2.95487 0.00003 0.00000 -0.00020 -0.00020 -2.95507 D24 -0.95844 0.00006 0.00000 0.00043 0.00043 -0.95800 D25 1.22291 0.00005 0.00000 -0.00029 -0.00029 1.22262 D26 0.98626 0.00000 0.00000 0.00010 0.00010 0.98636 D27 -1.25779 0.00000 0.00000 0.00129 0.00129 -1.25650 D28 3.01899 0.00002 0.00000 0.00122 0.00122 3.02021 D29 3.11335 0.00001 0.00000 0.00031 0.00031 3.11366 D30 0.86930 0.00001 0.00000 0.00151 0.00151 0.87081 D31 -1.13711 0.00003 0.00000 0.00143 0.00143 -1.13567 D32 -1.13314 -0.00002 0.00000 0.00015 0.00016 -1.13299 D33 2.90599 -0.00002 0.00000 0.00135 0.00135 2.90734 D34 0.89958 0.00000 0.00000 0.00128 0.00128 0.90086 D35 0.56715 0.00000 0.00000 0.00146 0.00146 0.56861 D36 2.74849 -0.00001 0.00000 0.00074 0.00074 2.74923 D37 -1.53825 0.00002 0.00000 0.00138 0.00138 -1.53688 D38 -3.01196 0.00001 0.00000 -0.00062 -0.00062 -3.01258 D39 -0.83062 -0.00001 0.00000 -0.00134 -0.00134 -0.83196 D40 1.16582 0.00002 0.00000 -0.00070 -0.00070 1.16512 D41 -1.22288 -0.00005 0.00000 0.00032 0.00032 -1.22256 D42 0.95847 -0.00006 0.00000 -0.00040 -0.00041 0.95806 D43 2.95491 -0.00003 0.00000 0.00023 0.00023 2.95514 D44 -0.98640 0.00000 0.00000 0.00000 0.00000 -0.98639 D45 1.25767 0.00000 0.00000 -0.00122 -0.00122 1.25645 D46 -3.01909 -0.00002 0.00000 -0.00116 -0.00116 -3.02025 D47 -3.11346 -0.00001 0.00000 -0.00024 -0.00024 -3.11371 D48 -0.86940 -0.00001 0.00000 -0.00146 -0.00146 -0.87086 D49 1.13703 -0.00003 0.00000 -0.00140 -0.00140 1.13562 D50 1.13302 0.00002 0.00000 -0.00008 -0.00008 1.13294 D51 -2.90610 0.00002 0.00000 -0.00130 -0.00130 -2.90740 D52 -0.89967 0.00000 0.00000 -0.00124 -0.00124 -0.90091 D53 1.77938 -0.00005 0.00000 -0.00526 -0.00526 1.77412 D54 -2.48435 -0.00004 0.00000 -0.00500 -0.00500 -2.48935 D55 -0.41231 -0.00004 0.00000 -0.00491 -0.00491 -0.41722 D56 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00017 D57 -2.15938 0.00001 0.00000 -0.00023 -0.00023 -2.15960 D58 2.08973 -0.00001 0.00000 -0.00037 -0.00037 2.08936 D59 -2.08971 0.00002 0.00000 0.00000 0.00000 -2.08972 D60 2.03409 0.00002 0.00000 -0.00006 -0.00006 2.03403 D61 0.00001 0.00000 0.00000 -0.00020 -0.00020 -0.00019 D62 2.15940 -0.00001 0.00000 -0.00012 -0.00012 2.15928 D63 0.00001 0.00000 0.00000 -0.00018 -0.00018 -0.00016 D64 -2.03406 -0.00002 0.00000 -0.00032 -0.00032 -2.03438 D65 0.44631 0.00004 0.00000 0.00503 0.00503 0.45134 D66 -1.27607 -0.00002 0.00000 0.00513 0.00514 -1.27094 D67 -1.77935 0.00005 0.00000 0.00547 0.00547 -1.77388 D68 0.41233 0.00004 0.00000 0.00513 0.00513 0.41746 D69 2.48437 0.00004 0.00000 0.00523 0.00523 2.48961 D70 -0.44632 -0.00004 0.00000 -0.00512 -0.00512 -0.45144 D71 1.27595 0.00002 0.00000 -0.00515 -0.00515 1.27079 D72 -2.59174 -0.00001 0.00000 -0.00198 -0.00198 -2.59371 D73 2.59178 0.00001 0.00000 0.00194 0.00194 2.59371 D74 1.57957 0.00001 0.00000 -0.00226 -0.00226 1.57731 D75 0.47990 0.00003 0.00000 0.00166 0.00165 0.48155 D76 -0.47983 -0.00003 0.00000 -0.00176 -0.00175 -0.48159 D77 -1.57950 -0.00001 0.00000 0.00216 0.00216 -1.57735 D78 -1.92802 0.00007 0.00000 0.00090 0.00090 -1.92712 D79 2.24081 0.00002 0.00000 0.00038 0.00038 2.24120 D80 0.15930 -0.00006 0.00000 -0.00065 -0.00065 0.15865 D81 1.92797 -0.00007 0.00000 -0.00079 -0.00079 1.92719 D82 -2.24084 -0.00002 0.00000 -0.00032 -0.00032 -2.24116 D83 -0.15933 0.00006 0.00000 0.00074 0.00074 -0.15860 D84 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D85 1.76750 -0.00010 0.00000 -0.00124 -0.00124 1.76626 D86 -2.00548 -0.00011 0.00000 -0.00331 -0.00331 -2.00879 D87 -1.76725 0.00010 0.00000 0.00062 0.00062 -1.76663 D88 0.00018 0.00000 0.00000 -0.00056 -0.00056 -0.00037 D89 2.51038 -0.00001 0.00000 -0.00263 -0.00263 2.50776 D90 2.00550 0.00011 0.00000 0.00339 0.00339 2.00888 D91 -2.51025 0.00001 0.00000 0.00221 0.00221 -2.50805 D92 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D93 1.90753 0.00008 0.00000 0.00189 0.00189 1.90942 D94 -0.09951 0.00005 0.00000 0.00038 0.00038 -0.09913 D95 -2.69902 0.00004 0.00000 0.00310 0.00310 -2.69592 D96 -1.90755 -0.00008 0.00000 -0.00184 -0.00184 -1.90939 D97 0.09960 -0.00005 0.00000 -0.00059 -0.00059 0.09900 D98 2.69890 -0.00004 0.00000 -0.00270 -0.00270 2.69620 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009863 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.746016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118564 0.704830 -0.656596 2 6 0 -2.118908 -0.702958 -0.657673 3 6 0 -1.176926 -1.364550 0.115241 4 6 0 -1.176156 1.364727 0.117285 5 1 0 -2.683970 1.245984 -1.412814 6 1 0 -2.684583 -1.242672 -1.414722 7 1 0 -1.075418 -2.444742 0.020541 8 1 0 -1.074189 2.445029 0.024325 9 6 0 -0.728905 -0.780137 1.439393 10 1 0 -1.417389 -1.143529 2.214941 11 1 0 0.254262 -1.185101 1.703138 12 6 0 -0.728589 0.778056 1.440608 13 1 0 0.254696 1.182205 1.705142 14 1 0 -1.417067 1.140522 2.216591 15 6 0 2.430260 -0.000746 0.336481 16 6 0 0.740255 0.695232 -0.998004 17 6 0 0.740072 -0.693958 -0.999154 18 1 0 2.261455 -0.001607 1.422085 19 1 0 0.461140 1.345852 -1.810000 20 1 0 0.460507 -1.343251 -1.812045 21 1 0 3.507323 -0.000779 0.123048 22 8 0 1.822969 1.147683 -0.247528 23 8 0 1.822551 -1.148022 -0.249380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407789 0.000000 3 C 2.400989 1.386517 0.000000 4 C 1.386538 2.400971 2.729278 0.000000 5 H 1.088300 2.165159 3.379501 2.151466 0.000000 6 H 2.165155 1.088303 2.151435 3.379486 2.488657 7 H 3.386218 2.140713 1.089076 3.812028 4.273571 8 H 2.140716 3.386204 3.812048 1.089078 2.468699 9 C 2.920522 2.517091 1.515137 2.558993 4.007809 10 H 3.486231 2.989673 2.124950 3.278674 4.524888 11 H 3.843240 3.381985 2.145208 3.326057 4.924688 12 C 2.517073 2.920475 2.558977 1.515152 3.490629 13 H 3.382020 3.843271 3.326152 2.145214 4.285030 14 H 2.989503 3.486028 3.278525 2.124945 3.845614 15 C 4.709123 4.709179 3.862732 3.862486 5.547046 16 C 2.879149 3.200870 3.026152 2.316187 3.492952 17 C 3.200899 2.879315 2.316560 3.025979 3.957089 18 H 4.899442 4.899476 3.922744 3.922568 5.835269 19 H 2.897606 3.490290 3.706224 2.528937 3.171663 20 H 3.490173 2.897573 2.529046 3.705958 4.092831 21 H 5.723315 5.723378 4.878742 4.878485 6.499647 22 O 3.987373 4.373956 3.929668 3.029018 4.656185 23 O 4.373931 3.987465 3.029306 3.929452 5.233887 6 7 8 9 10 6 H 0.000000 7 H 2.468677 0.000000 8 H 4.273565 4.889772 0.000000 9 C 3.490643 2.214525 3.538832 0.000000 10 H 3.845785 2.574003 4.218333 1.098881 0.000000 11 H 4.284994 2.487142 4.214385 1.095526 1.748739 12 C 4.007763 3.538828 2.214520 1.558193 2.183237 13 H 4.924727 4.214478 2.487128 2.211081 2.909433 14 H 4.524671 4.218232 2.573972 2.183239 2.284052 15 C 5.547135 4.285173 4.284905 3.435722 4.431587 16 C 3.957100 3.767431 2.720138 3.205628 4.284797 17 C 3.493142 2.720482 3.767265 2.848128 3.897070 18 H 5.835324 4.366687 4.366495 3.090091 3.932747 19 H 4.092954 4.481126 2.632522 4.061354 5.091762 20 H 3.171683 2.632626 4.480916 3.507656 4.447808 21 H 6.499749 5.194707 5.194418 4.503976 5.471260 22 O 5.233944 4.623638 3.185990 3.615834 4.670475 23 O 4.656311 3.186308 4.623421 3.081756 4.070640 11 12 13 14 15 11 H 0.000000 12 C 2.211087 0.000000 13 H 2.367307 1.095520 0.000000 14 H 2.909553 1.098877 1.748744 0.000000 15 C 2.829384 3.435689 2.829432 4.431616 0.000000 16 C 3.326862 2.848016 2.789249 3.896914 2.263040 17 C 2.789196 3.205656 3.326980 4.284808 2.263006 18 H 2.347014 3.090078 2.347044 3.932839 1.098650 19 H 4.334820 3.507749 3.525000 4.447837 3.209072 20 H 3.524778 4.061237 4.334847 5.091593 3.209114 21 H 3.805485 4.503943 3.805530 5.471298 1.098007 22 O 3.421670 3.081701 2.504715 4.070598 1.424345 23 O 2.504642 3.615820 3.421737 4.670500 1.424355 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942187 2.942168 0.000000 19 H 1.077288 2.212714 3.937405 0.000000 20 H 2.212767 1.077280 3.937388 2.689105 0.000000 21 H 3.065592 3.065537 1.799913 3.850887 3.850962 22 O 1.392909 2.264785 2.073824 2.082107 3.241724 23 O 2.264815 1.392873 2.073813 3.241664 2.082114 21 22 23 21 H 0.000000 22 O 2.072038 0.000000 23 O 2.072035 2.295706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110141 0.704065 -0.725696 2 6 0 -2.110246 -0.703724 -0.725846 3 6 0 -1.194442 -1.364648 0.078462 4 6 0 -1.194133 1.364630 0.078712 5 1 0 -2.650119 1.244625 -1.500691 6 1 0 -2.650309 -1.244031 -1.500960 7 1 0 -1.089679 -2.444885 -0.012085 8 1 0 -1.089281 2.444887 -0.011519 9 6 0 -0.790868 -0.779285 1.416415 10 1 0 -1.504754 -1.142279 2.168838 11 1 0 0.183026 -1.183912 1.713037 12 6 0 -0.790817 0.778908 1.416602 13 1 0 0.183051 1.183395 1.713477 14 1 0 -1.504816 1.141773 2.168975 15 6 0 2.403175 -0.000098 0.418843 16 6 0 0.758466 0.694716 -0.971667 17 6 0 0.758521 -0.694474 -0.971897 18 1 0 2.198297 -0.000270 1.498221 19 1 0 0.506463 1.344754 -1.792944 20 1 0 0.506286 -1.344351 -1.793218 21 1 0 3.486751 -0.000093 0.241411 22 8 0 1.815512 1.147843 -0.185839 23 8 0 1.815486 -1.147862 -0.186175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100694 1.0129516 0.9488475 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5595987520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000342 0.000014 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668693 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037001 0.000053230 0.000006992 2 6 0.000028840 -0.000052731 0.000003550 3 6 -0.000098256 0.000009472 0.000021912 4 6 -0.000109926 -0.000010831 0.000024009 5 1 -0.000004580 0.000004544 0.000007755 6 1 -0.000004863 -0.000004260 0.000008149 7 1 0.000026687 0.000005542 -0.000013325 8 1 0.000029956 -0.000006116 -0.000014892 9 6 0.000006326 -0.000002340 -0.000033786 10 1 -0.000011815 -0.000000131 -0.000006379 11 1 -0.000003932 0.000009917 0.000046122 12 6 0.000006500 0.000002479 -0.000038680 13 1 -0.000001636 -0.000009865 0.000047751 14 1 -0.000012270 0.000000507 -0.000006301 15 6 0.000094822 0.000000931 -0.000002208 16 6 0.000062030 -0.000131892 -0.000036482 17 6 0.000046125 0.000130160 -0.000032346 18 1 -0.000016998 0.000000601 0.000010749 19 1 -0.000025204 0.000017830 0.000033587 20 1 -0.000021131 -0.000017947 0.000030056 21 1 -0.000002935 0.000000519 -0.000014833 22 8 -0.000012924 0.000070025 -0.000019776 23 8 -0.000011816 -0.000069643 -0.000021626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131892 RMS 0.000039541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049993 RMS 0.000012898 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00463 0.01368 0.01441 0.01478 0.01492 Eigenvalues --- 0.01812 0.01976 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03317 0.03726 Eigenvalues --- 0.04104 0.04285 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08224 0.08319 0.08874 0.09329 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16191 Eigenvalues --- 0.16905 0.18889 0.23025 0.23905 0.25515 Eigenvalues --- 0.26023 0.27566 0.28224 0.29800 0.30383 Eigenvalues --- 0.30979 0.32065 0.33287 0.33983 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40707 0.40978 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56803 -0.56551 0.16990 -0.16829 -0.14652 D95 R23 D85 D87 D12 1 0.14506 0.13202 0.11886 -0.11669 0.10508 RFO step: Lambda0=2.260753058D-07 Lambda=-9.86528513D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118343 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62018 -0.00004 0.00000 0.00006 0.00006 2.62023 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 2.62014 -0.00004 0.00000 0.00029 0.00029 2.62043 R5 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86319 -0.00001 0.00000 0.00003 0.00003 2.86322 R8 4.37766 0.00004 0.00000 -0.00362 -0.00362 4.37405 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86322 -0.00001 0.00000 -0.00014 -0.00014 2.86308 R11 4.37696 0.00004 0.00000 0.00031 0.00031 4.37727 R12 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R13 2.07024 0.00002 0.00000 0.00001 0.00001 2.07025 R14 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R15 4.43521 0.00002 0.00000 0.00856 0.00856 4.44377 R16 2.07023 0.00002 0.00000 0.00006 0.00005 2.07029 R17 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R18 4.43527 0.00001 0.00000 0.00841 0.00841 4.44368 R19 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R20 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R21 2.69162 0.00003 0.00000 0.00039 0.00039 2.69202 R22 2.69164 0.00004 0.00000 0.00027 0.00026 2.69190 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03578 -0.00001 0.00000 -0.00007 -0.00007 2.03571 R25 2.63222 0.00002 0.00000 -0.00016 -0.00016 2.63206 R26 2.03576 -0.00001 0.00000 0.00002 0.00002 2.03579 R27 2.63215 0.00002 0.00000 0.00026 0.00026 2.63240 A1 2.06749 0.00000 0.00000 0.00003 0.00003 2.06752 A2 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A3 2.09936 0.00000 0.00000 -0.00002 -0.00002 2.09933 A4 2.06754 0.00000 0.00000 -0.00026 -0.00026 2.06728 A5 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A6 2.09933 0.00000 0.00000 0.00011 0.00011 2.09944 A7 2.08073 0.00000 0.00000 0.00007 0.00007 2.08080 A8 2.09905 0.00000 0.00000 -0.00054 -0.00054 2.09851 A9 1.72735 0.00000 0.00000 0.00034 0.00034 1.72769 A10 2.01640 0.00000 0.00000 -0.00006 -0.00006 2.01634 A11 1.73976 -0.00001 0.00000 -0.00048 -0.00048 1.73928 A12 1.63491 0.00000 0.00000 0.00134 0.00134 1.63625 A13 2.08070 0.00000 0.00000 0.00022 0.00022 2.08092 A14 2.09898 0.00000 0.00000 -0.00013 -0.00013 2.09885 A15 1.72748 0.00000 0.00000 -0.00044 -0.00044 1.72705 A16 2.01637 0.00000 0.00000 0.00012 0.00012 2.01649 A17 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A18 1.63507 0.00000 0.00000 0.00046 0.00046 1.63553 A19 1.87967 -0.00001 0.00000 -0.00033 -0.00033 1.87934 A20 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A21 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96755 A22 1.84432 0.00000 0.00000 -0.00003 -0.00003 1.84429 A23 1.90739 0.00000 0.00000 -0.00010 -0.00010 1.90729 A24 1.94903 -0.00001 0.00000 -0.00015 -0.00016 1.94888 A25 2.15588 0.00001 0.00000 -0.00011 -0.00011 2.15577 A26 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96750 A27 1.91048 0.00001 0.00000 0.00063 0.00063 1.91110 A28 1.87965 -0.00001 0.00000 -0.00018 -0.00018 1.87947 A29 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A30 1.90739 0.00000 0.00000 -0.00013 -0.00012 1.90727 A31 1.84433 0.00000 0.00000 -0.00012 -0.00012 1.84421 A32 2.15583 0.00001 0.00000 0.00015 0.00014 2.15597 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91800 -0.00001 0.00000 -0.00016 -0.00016 1.91785 A35 1.91798 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A36 1.91618 0.00000 0.00000 -0.00007 -0.00007 1.91611 A37 1.91616 0.00000 0.00000 0.00003 0.00003 1.91619 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86433 0.00000 0.00000 -0.00038 -0.00038 1.86395 A40 1.54479 -0.00002 0.00000 -0.00116 -0.00116 1.54364 A41 1.86483 0.00000 0.00000 0.00063 0.00063 1.86546 A42 2.21841 0.00001 0.00000 0.00031 0.00031 2.21872 A43 1.90220 0.00002 0.00000 0.00030 0.00030 1.90250 A44 1.99470 -0.00002 0.00000 0.00000 0.00000 1.99470 A45 1.86418 0.00000 0.00000 0.00049 0.00049 1.86467 A46 1.54457 -0.00002 0.00000 0.00014 0.00014 1.54471 A47 1.86481 0.00000 0.00000 0.00082 0.00082 1.86563 A48 2.21852 0.00001 0.00000 -0.00035 -0.00035 2.21818 A49 1.90228 0.00002 0.00000 -0.00012 -0.00012 1.90216 A50 1.99477 -0.00002 0.00000 -0.00041 -0.00041 1.99436 A51 1.05719 -0.00001 0.00000 -0.00238 -0.00238 1.05481 A52 1.82360 0.00001 0.00000 -0.00003 -0.00003 1.82357 A53 1.82363 0.00001 0.00000 -0.00024 -0.00025 1.82338 A54 1.86547 -0.00002 0.00000 -0.00003 -0.00003 1.86543 A55 1.86545 -0.00001 0.00000 0.00004 0.00004 1.86550 D1 0.00008 0.00000 0.00000 -0.00052 -0.00052 -0.00043 D2 -2.89994 0.00000 0.00000 -0.00032 -0.00032 -2.90026 D3 2.90002 0.00000 0.00000 -0.00020 -0.00020 2.89982 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99694 -0.00001 0.00000 -0.00090 -0.00090 2.99604 D6 -0.60024 0.00000 0.00000 -0.00034 -0.00034 -0.60058 D7 1.13881 0.00000 0.00000 -0.00010 -0.00010 1.13871 D8 0.09827 -0.00001 0.00000 -0.00123 -0.00123 0.09704 D9 2.78427 0.00000 0.00000 -0.00067 -0.00067 2.78360 D10 -1.75986 0.00000 0.00000 -0.00042 -0.00042 -1.76029 D11 -2.99682 0.00001 0.00000 0.00021 0.00021 -2.99660 D12 0.60004 0.00000 0.00000 0.00155 0.00155 0.60159 D13 -1.13876 0.00000 0.00000 -0.00012 -0.00012 -1.13887 D14 -0.09806 0.00001 0.00000 0.00001 0.00001 -0.09805 D15 -2.78439 0.00000 0.00000 0.00135 0.00135 -2.78304 D16 1.76000 0.00000 0.00000 -0.00032 -0.00032 1.75968 D17 1.53718 0.00000 0.00000 -0.00213 -0.00213 1.53506 D18 -2.74893 0.00000 0.00000 -0.00201 -0.00201 -2.75094 D19 -0.56831 0.00000 0.00000 -0.00176 -0.00176 -0.57007 D20 -1.16513 -0.00001 0.00000 -0.00088 -0.00088 -1.16601 D21 0.83194 -0.00001 0.00000 -0.00077 -0.00077 0.83118 D22 3.01257 -0.00001 0.00000 -0.00051 -0.00052 3.01205 D23 -2.95507 0.00000 0.00000 -0.00101 -0.00101 -2.95609 D24 -0.95800 0.00000 0.00000 -0.00090 -0.00090 -0.95890 D25 1.22262 0.00000 0.00000 -0.00065 -0.00065 1.22197 D26 0.98636 0.00000 0.00000 0.00023 0.00023 0.98659 D27 -1.25650 0.00000 0.00000 0.00044 0.00045 -1.25605 D28 3.02021 0.00002 0.00000 0.00074 0.00074 3.02095 D29 3.11366 0.00000 0.00000 0.00027 0.00027 3.11393 D30 0.87081 -0.00001 0.00000 0.00048 0.00048 0.87129 D31 -1.13567 0.00002 0.00000 0.00077 0.00078 -1.13490 D32 -1.13299 0.00000 0.00000 0.00043 0.00043 -1.13256 D33 2.90734 -0.00001 0.00000 0.00064 0.00064 2.90798 D34 0.90086 0.00002 0.00000 0.00093 0.00093 0.90180 D35 0.56861 0.00000 0.00000 0.00005 0.00005 0.56866 D36 2.74923 0.00000 0.00000 0.00029 0.00029 2.74953 D37 -1.53688 0.00000 0.00000 0.00037 0.00037 -1.53650 D38 -3.01258 0.00001 0.00000 0.00061 0.00061 -3.01197 D39 -0.83196 0.00001 0.00000 0.00086 0.00086 -0.83110 D40 1.16512 0.00001 0.00000 0.00094 0.00094 1.16606 D41 -1.22256 0.00000 0.00000 0.00030 0.00030 -1.22226 D42 0.95806 0.00000 0.00000 0.00055 0.00055 0.95861 D43 2.95514 0.00000 0.00000 0.00063 0.00063 2.95577 D44 -0.98639 0.00000 0.00000 -0.00003 -0.00003 -0.98642 D45 1.25645 0.00000 0.00000 -0.00020 -0.00020 1.25626 D46 -3.02025 -0.00002 0.00000 -0.00050 -0.00050 -3.02074 D47 -3.11371 0.00000 0.00000 0.00002 0.00002 -3.11369 D48 -0.87086 0.00001 0.00000 -0.00015 -0.00015 -0.87101 D49 1.13562 -0.00002 0.00000 -0.00045 -0.00045 1.13518 D50 1.13294 0.00000 0.00000 -0.00013 -0.00013 1.13281 D51 -2.90740 0.00001 0.00000 -0.00030 -0.00030 -2.90770 D52 -0.90091 -0.00002 0.00000 -0.00060 -0.00060 -0.90151 D53 1.77412 -0.00001 0.00000 -0.00399 -0.00399 1.77013 D54 -2.48935 -0.00001 0.00000 -0.00408 -0.00408 -2.49343 D55 -0.41722 -0.00001 0.00000 -0.00430 -0.00430 -0.42152 D56 -0.00017 0.00000 0.00000 0.00093 0.00093 0.00076 D57 -2.15960 -0.00001 0.00000 0.00026 0.00026 -2.15934 D58 2.08936 -0.00001 0.00000 0.00057 0.00057 2.08993 D59 -2.08972 0.00001 0.00000 0.00143 0.00143 -2.08829 D60 2.03403 0.00000 0.00000 0.00076 0.00076 2.03480 D61 -0.00019 0.00000 0.00000 0.00107 0.00107 0.00088 D62 2.15928 0.00001 0.00000 0.00161 0.00162 2.16089 D63 -0.00016 0.00000 0.00000 0.00095 0.00095 0.00079 D64 -2.03438 0.00000 0.00000 0.00125 0.00125 -2.03312 D65 0.45134 0.00001 0.00000 0.00392 0.00392 0.45526 D66 -1.27094 0.00001 0.00000 0.00461 0.00461 -1.26633 D67 -1.77388 0.00001 0.00000 0.00260 0.00260 -1.77128 D68 0.41746 0.00001 0.00000 0.00286 0.00286 0.42032 D69 2.48961 0.00001 0.00000 0.00257 0.00257 2.49217 D70 -0.45144 -0.00001 0.00000 -0.00328 -0.00328 -0.45473 D71 1.27079 -0.00001 0.00000 -0.00361 -0.00361 1.26719 D72 -2.59371 0.00000 0.00000 -0.00135 -0.00135 -2.59506 D73 2.59371 0.00000 0.00000 0.00119 0.00118 2.59490 D74 1.57731 -0.00001 0.00000 -0.00130 -0.00130 1.57602 D75 0.48155 -0.00001 0.00000 0.00124 0.00124 0.48279 D76 -0.48159 0.00001 0.00000 -0.00119 -0.00119 -0.48278 D77 -1.57735 0.00001 0.00000 0.00135 0.00134 -1.57600 D78 -1.92712 0.00002 0.00000 -0.00107 -0.00107 -1.92819 D79 2.24120 0.00000 0.00000 -0.00119 -0.00119 2.24001 D80 0.15865 0.00000 0.00000 -0.00118 -0.00118 0.15746 D81 1.92719 -0.00002 0.00000 0.00066 0.00066 1.92784 D82 -2.24116 0.00000 0.00000 0.00093 0.00093 -2.24023 D83 -0.15860 0.00000 0.00000 0.00086 0.00086 -0.15774 D84 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D85 1.76626 -0.00002 0.00000 0.00038 0.00038 1.76665 D86 -2.00879 -0.00001 0.00000 -0.00122 -0.00122 -2.01001 D87 -1.76663 0.00002 0.00000 0.00166 0.00166 -1.76497 D88 -0.00037 0.00000 0.00000 0.00210 0.00210 0.00173 D89 2.50776 0.00002 0.00000 0.00050 0.00050 2.50826 D90 2.00888 0.00001 0.00000 0.00063 0.00063 2.00952 D91 -2.50805 -0.00001 0.00000 0.00107 0.00107 -2.50698 D92 0.00008 0.00000 0.00000 -0.00053 -0.00053 -0.00045 D93 1.90942 0.00001 0.00000 0.00109 0.00109 1.91051 D94 -0.09913 0.00000 0.00000 0.00105 0.00105 -0.09808 D95 -2.69592 -0.00002 0.00000 0.00006 0.00006 -2.69586 D96 -1.90939 -0.00001 0.00000 -0.00116 -0.00116 -1.91055 D97 0.09900 0.00000 0.00000 -0.00021 -0.00021 0.09879 D98 2.69620 0.00002 0.00000 -0.00158 -0.00158 2.69463 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006405 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-3.802223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118265 0.704764 -0.656760 2 6 0 -2.118338 -0.702992 -0.657987 3 6 0 -1.175923 -1.364242 0.114971 4 6 0 -1.176311 1.364811 0.117600 5 1 0 -2.683671 1.245950 -1.412960 6 1 0 -2.683785 -1.242830 -1.415105 7 1 0 -1.073804 -2.444369 0.020231 8 1 0 -1.073786 2.445021 0.024327 9 6 0 -0.729999 -0.779938 1.439896 10 1 0 -1.420146 -1.143247 2.214008 11 1 0 0.252618 -1.184778 1.705890 12 6 0 -0.729654 0.778220 1.441179 13 1 0 0.253360 1.182217 1.707067 14 1 0 -1.418969 1.140544 2.216514 15 6 0 2.431800 -0.001026 0.335143 16 6 0 0.740308 0.695070 -0.997519 17 6 0 0.739550 -0.694145 -0.998364 18 1 0 2.264829 -0.001720 1.421039 19 1 0 0.460238 1.345870 -1.808992 20 1 0 0.460048 -1.343212 -1.811475 21 1 0 3.508451 -0.001126 0.119659 22 8 0 1.823462 1.147606 -0.247884 23 8 0 1.822814 -1.148380 -0.249577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407757 0.000000 3 C 2.400909 1.386673 0.000000 4 C 1.386568 2.400991 2.729054 0.000000 5 H 1.088304 2.165170 3.379494 2.151482 0.000000 6 H 2.165184 1.088294 2.151632 3.379564 2.488782 7 H 3.386186 2.140893 1.089072 3.811802 4.273659 8 H 2.140866 3.386240 3.811709 1.089066 2.468865 9 C 2.920203 2.516847 1.515152 2.558829 4.007473 10 H 3.484799 2.988253 2.124721 3.277917 4.523236 11 H 3.843640 3.382523 2.145684 3.326395 4.925186 12 C 2.516940 2.920433 2.558930 1.515075 3.490425 13 H 3.382344 3.843494 3.325970 2.145625 4.285416 14 H 2.989084 3.485756 3.278644 2.124763 3.844953 15 C 4.710107 4.709864 3.862965 3.864104 5.547870 16 C 2.878828 3.200268 3.024953 2.316349 3.492806 17 C 3.200117 2.878099 2.314645 3.025756 3.956552 18 H 4.901824 4.901661 3.924418 3.925278 5.837455 19 H 2.896089 3.488797 3.704506 2.527926 3.170329 20 H 3.489308 2.896289 2.527457 3.705724 4.092132 21 H 5.723726 5.723469 4.878675 4.879834 6.499730 22 O 3.987543 4.373863 3.929040 3.029752 4.656320 23 O 4.374019 3.987210 3.028517 3.930102 5.233993 6 7 8 9 10 6 H 0.000000 7 H 2.468992 0.000000 8 H 4.273676 4.889391 0.000000 9 C 3.490355 2.214493 3.538697 0.000000 10 H 3.844108 2.574010 4.217859 1.098885 0.000000 11 H 4.285609 2.487450 4.214551 1.095529 1.748728 12 C 4.007696 3.538730 2.214525 1.558158 2.183135 13 H 4.925001 4.214132 2.487489 2.210979 2.909536 14 H 4.524255 4.218340 2.574197 2.183132 2.283793 15 C 5.547491 4.284665 4.285894 3.438627 4.435346 16 C 3.956545 3.766018 2.719823 3.206001 4.284960 17 C 3.491983 2.718284 3.766756 2.848165 3.896834 18 H 5.837195 4.367524 4.368489 3.094345 3.938391 19 H 4.091625 4.479426 2.631050 4.060911 5.090784 20 H 3.170311 2.630665 4.480348 3.507834 4.447430 21 H 6.499316 5.193879 5.195153 4.507109 5.475565 22 O 5.233724 4.622588 3.186131 3.617207 4.672249 23 O 4.655836 3.184773 4.623618 3.083330 4.072600 11 12 13 14 15 11 H 0.000000 12 C 2.210948 0.000000 13 H 2.366996 1.095549 0.000000 14 H 2.908962 1.098899 1.748702 0.000000 15 C 2.833558 3.438798 2.833345 4.435219 0.000000 16 C 3.328677 2.848675 2.790917 3.897555 2.263114 17 C 2.791203 3.205899 3.328134 4.284942 2.263265 18 H 2.351544 3.094453 2.351495 3.938009 1.098658 19 H 4.336091 3.507376 3.525941 4.447278 3.209128 20 H 3.527037 4.061480 4.335972 5.091605 3.208932 21 H 3.810198 4.507253 3.809958 5.475370 1.098003 22 O 3.424149 3.083469 2.507639 4.072673 1.424553 23 O 2.508125 3.617394 3.423935 4.672252 1.424495 16 17 18 19 20 16 C 0.000000 17 C 1.389216 0.000000 18 H 2.942635 2.942693 0.000000 19 H 1.077250 2.212871 3.937721 0.000000 20 H 2.212615 1.077292 3.937764 2.689083 0.000000 21 H 3.065190 3.065463 1.800052 3.850415 3.850095 22 O 1.392826 2.264980 2.073900 2.082005 3.241587 23 O 2.264850 1.393008 2.073925 3.241862 2.081974 21 22 23 21 H 0.000000 22 O 2.072163 0.000000 23 O 2.072173 2.295987 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109803 0.703036 -0.727206 2 6 0 -2.109339 -0.704720 -0.726415 3 6 0 -1.193280 -1.364493 0.078816 4 6 0 -1.194717 1.364560 0.077515 5 1 0 -2.649590 1.242920 -1.502810 6 1 0 -2.648755 -1.245861 -1.501386 7 1 0 -1.087645 -2.444712 -0.010879 8 1 0 -1.089487 2.444677 -0.013799 9 6 0 -0.792472 -0.778127 1.417178 10 1 0 -1.508191 -1.140611 2.168110 11 1 0 0.180764 -1.182195 1.716721 12 6 0 -0.792719 0.780031 1.416237 13 1 0 0.180632 1.184800 1.714527 14 1 0 -1.507904 1.143182 2.167377 15 6 0 2.404492 0.000479 0.418505 16 6 0 0.758635 0.694002 -0.971409 17 6 0 0.758394 -0.695213 -0.970286 18 1 0 2.201015 0.001262 1.498156 19 1 0 0.505846 1.343535 -1.792794 20 1 0 0.506686 -1.345547 -1.791424 21 1 0 3.487794 0.000504 0.239432 22 8 0 1.815746 1.148037 -0.186342 23 8 0 1.815965 -1.147949 -0.184762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100593 1.0126902 0.9486233 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5223345759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 0.000189 -0.000091 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668932 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023186 -0.000014362 -0.000008953 2 6 0.000020029 0.000008063 0.000001332 3 6 -0.000014926 0.000015643 0.000005573 4 6 0.000038060 -0.000002162 -0.000008524 5 1 -0.000000859 -0.000001575 0.000000092 6 1 0.000001012 0.000000108 -0.000001962 7 1 0.000005049 0.000001071 -0.000008647 8 1 -0.000009601 0.000001651 0.000000351 9 6 -0.000006119 -0.000007723 0.000003342 10 1 0.000002917 0.000000798 0.000002088 11 1 0.000013311 -0.000005951 -0.000006764 12 6 -0.000007220 0.000003943 0.000020350 13 1 0.000005525 0.000004645 -0.000011683 14 1 0.000003789 -0.000001964 0.000000305 15 6 -0.000043527 -0.000002889 -0.000038798 16 6 -0.000041165 0.000032275 0.000026622 17 6 0.000036445 -0.000026337 0.000001355 18 1 -0.000010952 0.000000090 -0.000003369 19 1 0.000011880 0.000002186 -0.000009602 20 1 -0.000006993 -0.000002312 0.000006919 21 1 -0.000001107 -0.000002871 -0.000003445 22 8 0.000021835 -0.000051731 0.000013699 23 8 0.000005802 0.000049404 0.000019721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051731 RMS 0.000017095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045294 RMS 0.000006510 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03926 0.00059 0.00119 0.00210 0.00368 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02510 Eigenvalues --- 0.02900 0.03108 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04724 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06153 0.06462 Eigenvalues --- 0.08224 0.08328 0.08875 0.09335 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16201 Eigenvalues --- 0.16905 0.18890 0.23007 0.23906 0.25517 Eigenvalues --- 0.26022 0.27564 0.28225 0.29802 0.30383 Eigenvalues --- 0.30979 0.32067 0.33288 0.33983 0.35164 Eigenvalues --- 0.35184 0.36041 0.36146 0.38803 0.38924 Eigenvalues --- 0.40709 0.40977 0.43198 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56803 -0.56221 0.17284 -0.17018 -0.14940 D95 R23 D85 D87 D12 1 0.14693 0.13146 0.11720 -0.11402 0.10666 RFO step: Lambda0=1.021512769D-08 Lambda=-2.18588562D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059481 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62023 0.00002 0.00000 0.00023 0.00023 2.62047 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R4 2.62043 -0.00001 0.00000 -0.00029 -0.00029 2.62015 R5 2.05658 0.00000 0.00000 0.00003 0.00003 2.05660 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05803 R7 2.86322 0.00000 0.00000 -0.00018 -0.00018 2.86304 R8 4.37405 -0.00001 0.00000 0.00433 0.00433 4.37837 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86308 0.00001 0.00000 0.00019 0.00019 2.86327 R11 4.37727 -0.00001 0.00000 -0.00401 -0.00401 4.37326 R12 2.07659 0.00000 0.00000 0.00003 0.00003 2.07662 R13 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94453 R15 4.44377 -0.00001 0.00000 -0.00022 -0.00022 4.44356 R16 2.07029 0.00000 0.00000 -0.00003 -0.00003 2.07026 R17 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R18 4.44368 0.00000 0.00000 0.00007 0.00007 4.44375 R19 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07616 R20 2.07492 0.00000 0.00000 0.00001 0.00001 2.07494 R21 2.69202 -0.00004 0.00000 -0.00029 -0.00029 2.69173 R22 2.69190 -0.00005 0.00000 0.00000 0.00000 2.69191 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03571 0.00001 0.00000 0.00010 0.00010 2.03581 R25 2.63206 -0.00001 0.00000 0.00042 0.00042 2.63248 R26 2.03579 0.00000 0.00000 -0.00011 -0.00011 2.03568 R27 2.63240 -0.00002 0.00000 -0.00049 -0.00049 2.63192 A1 2.06752 -0.00001 0.00000 -0.00031 -0.00031 2.06722 A2 2.09052 0.00000 0.00000 0.00005 0.00005 2.09057 A3 2.09933 0.00000 0.00000 0.00013 0.00013 2.09947 A4 2.06728 0.00001 0.00000 0.00031 0.00031 2.06760 A5 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A6 2.09944 0.00000 0.00000 -0.00014 -0.00014 2.09930 A7 2.08080 0.00000 0.00000 0.00013 0.00013 2.08093 A8 2.09851 0.00001 0.00000 0.00051 0.00051 2.09902 A9 1.72769 0.00000 0.00000 -0.00087 -0.00087 1.72682 A10 2.01634 0.00000 0.00000 0.00022 0.00022 2.01656 A11 1.73928 0.00000 0.00000 -0.00009 -0.00009 1.73919 A12 1.63625 0.00000 0.00000 -0.00097 -0.00097 1.63528 A13 2.08092 0.00000 0.00000 -0.00018 -0.00018 2.08073 A14 2.09885 0.00000 0.00000 -0.00038 -0.00038 2.09847 A15 1.72705 0.00000 0.00000 0.00080 0.00080 1.72785 A16 2.01649 0.00000 0.00000 -0.00018 -0.00019 2.01631 A17 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A18 1.63553 0.00000 0.00000 0.00087 0.00087 1.63640 A19 1.87934 0.00000 0.00000 0.00019 0.00019 1.87953 A20 1.91111 -0.00001 0.00000 -0.00004 -0.00004 1.91108 A21 1.96755 0.00000 0.00000 -0.00007 -0.00007 1.96748 A22 1.84429 0.00000 0.00000 -0.00010 -0.00010 1.84419 A23 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A24 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A25 2.15577 -0.00001 0.00000 0.00028 0.00028 2.15605 A26 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A27 1.91110 -0.00001 0.00000 -0.00003 -0.00003 1.91108 A28 1.87947 0.00000 0.00000 -0.00014 -0.00014 1.87933 A29 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94889 A30 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A31 1.84421 0.00000 0.00000 0.00011 0.00011 1.84432 A32 2.15597 -0.00001 0.00000 -0.00024 -0.00024 2.15573 A33 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A34 1.91785 0.00000 0.00000 0.00013 0.00013 1.91797 A35 1.91795 0.00000 0.00000 -0.00016 -0.00016 1.91780 A36 1.91611 0.00000 0.00000 0.00011 0.00011 1.91622 A37 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91608 A38 1.87432 0.00001 0.00000 0.00003 0.00003 1.87435 A39 1.86395 0.00000 0.00000 0.00092 0.00092 1.86488 A40 1.54364 0.00000 0.00000 0.00134 0.00134 1.54497 A41 1.86546 0.00001 0.00000 0.00023 0.00023 1.86569 A42 2.21872 0.00000 0.00000 -0.00063 -0.00063 2.21809 A43 1.90250 -0.00001 0.00000 -0.00049 -0.00049 1.90202 A44 1.99470 0.00001 0.00000 -0.00044 -0.00044 1.99426 A45 1.86467 0.00000 0.00000 -0.00095 -0.00095 1.86372 A46 1.54471 0.00000 0.00000 -0.00144 -0.00144 1.54326 A47 1.86563 0.00001 0.00000 -0.00024 -0.00024 1.86539 A48 2.21818 0.00000 0.00000 0.00078 0.00078 2.21895 A49 1.90216 0.00000 0.00000 0.00042 0.00042 1.90258 A50 1.99436 0.00000 0.00000 0.00046 0.00046 1.99482 A51 1.05481 0.00001 0.00000 0.00004 0.00004 1.05485 A52 1.82357 0.00000 0.00000 -0.00026 -0.00026 1.82331 A53 1.82338 0.00000 0.00000 0.00017 0.00017 1.82355 A54 1.86543 0.00001 0.00000 0.00011 0.00011 1.86554 A55 1.86550 0.00000 0.00000 -0.00006 -0.00006 1.86544 D1 -0.00043 0.00000 0.00000 0.00114 0.00114 0.00071 D2 -2.90026 0.00000 0.00000 0.00058 0.00058 -2.89968 D3 2.89982 0.00000 0.00000 0.00058 0.00058 2.90040 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D5 2.99604 0.00000 0.00000 0.00069 0.00069 2.99673 D6 -0.60058 0.00000 0.00000 -0.00120 -0.00120 -0.60179 D7 1.13871 0.00000 0.00000 0.00023 0.00023 1.13894 D8 0.09704 0.00000 0.00000 0.00127 0.00127 0.09831 D9 2.78360 0.00000 0.00000 -0.00062 -0.00062 2.78298 D10 -1.76029 0.00000 0.00000 0.00081 0.00081 -1.75948 D11 -2.99660 0.00000 0.00000 0.00076 0.00076 -2.99584 D12 0.60159 0.00000 0.00000 -0.00140 -0.00140 0.60019 D13 -1.13887 0.00000 0.00000 0.00015 0.00015 -1.13872 D14 -0.09805 0.00000 0.00000 0.00134 0.00134 -0.09671 D15 -2.78304 0.00000 0.00000 -0.00082 -0.00082 -2.78387 D16 1.75968 0.00000 0.00000 0.00073 0.00073 1.76041 D17 1.53506 0.00000 0.00000 0.00195 0.00195 1.53700 D18 -2.75094 0.00000 0.00000 0.00191 0.00191 -2.74903 D19 -0.57007 0.00000 0.00000 0.00189 0.00189 -0.56818 D20 -1.16601 0.00000 0.00000 -0.00011 -0.00011 -1.16612 D21 0.83118 0.00000 0.00000 -0.00015 -0.00015 0.83103 D22 3.01205 0.00000 0.00000 -0.00017 -0.00017 3.01189 D23 -2.95609 0.00000 0.00000 0.00043 0.00043 -2.95565 D24 -0.95890 0.00000 0.00000 0.00040 0.00040 -0.95850 D25 1.22197 0.00000 0.00000 0.00038 0.00038 1.22235 D26 0.98659 0.00000 0.00000 -0.00017 -0.00017 0.98642 D27 -1.25605 0.00000 0.00000 -0.00027 -0.00027 -1.25632 D28 3.02095 0.00000 0.00000 -0.00026 -0.00026 3.02069 D29 3.11393 0.00000 0.00000 -0.00032 -0.00032 3.11361 D30 0.87129 0.00000 0.00000 -0.00042 -0.00042 0.87087 D31 -1.13490 -0.00001 0.00000 -0.00041 -0.00041 -1.13531 D32 -1.13256 -0.00001 0.00000 -0.00032 -0.00032 -1.13288 D33 2.90798 -0.00001 0.00000 -0.00042 -0.00043 2.90756 D34 0.90180 -0.00001 0.00000 -0.00041 -0.00041 0.90138 D35 0.56866 0.00000 0.00000 0.00170 0.00170 0.57036 D36 2.74953 0.00000 0.00000 0.00169 0.00169 2.75122 D37 -1.53650 0.00000 0.00000 0.00173 0.00173 -1.53477 D38 -3.01197 0.00000 0.00000 -0.00012 -0.00012 -3.01209 D39 -0.83110 0.00000 0.00000 -0.00013 -0.00013 -0.83123 D40 1.16606 0.00000 0.00000 -0.00009 -0.00009 1.16597 D41 -1.22226 0.00000 0.00000 0.00030 0.00030 -1.22196 D42 0.95861 0.00000 0.00000 0.00029 0.00029 0.95890 D43 2.95577 0.00000 0.00000 0.00033 0.00033 2.95610 D44 -0.98642 0.00000 0.00000 -0.00020 -0.00020 -0.98662 D45 1.25626 0.00000 0.00000 -0.00020 -0.00020 1.25606 D46 -3.02074 0.00001 0.00000 -0.00020 -0.00020 -3.02095 D47 -3.11369 0.00000 0.00000 -0.00025 -0.00025 -3.11394 D48 -0.87101 0.00000 0.00000 -0.00025 -0.00025 -0.87125 D49 1.13518 0.00001 0.00000 -0.00025 -0.00025 1.13492 D50 1.13281 0.00000 0.00000 -0.00026 -0.00026 1.13255 D51 -2.90770 0.00000 0.00000 -0.00025 -0.00025 -2.90795 D52 -0.90151 0.00001 0.00000 -0.00026 -0.00026 -0.90177 D53 1.77013 0.00000 0.00000 0.00155 0.00155 1.77168 D54 -2.49343 0.00000 0.00000 0.00170 0.00170 -2.49173 D55 -0.42152 0.00000 0.00000 0.00163 0.00163 -0.41989 D56 0.00076 0.00000 0.00000 -0.00193 -0.00193 -0.00117 D57 -2.15934 0.00001 0.00000 -0.00191 -0.00191 -2.16126 D58 2.08993 0.00000 0.00000 -0.00205 -0.00205 2.08788 D59 -2.08829 0.00000 0.00000 -0.00211 -0.00211 -2.09039 D60 2.03480 0.00000 0.00000 -0.00209 -0.00209 2.03270 D61 0.00088 0.00000 0.00000 -0.00223 -0.00223 -0.00135 D62 2.16089 -0.00001 0.00000 -0.00200 -0.00199 2.15890 D63 0.00079 0.00000 0.00000 -0.00198 -0.00198 -0.00119 D64 -2.03312 0.00000 0.00000 -0.00212 -0.00212 -2.03524 D65 0.45526 0.00000 0.00000 -0.00080 -0.00080 0.45446 D66 -1.26633 0.00000 0.00000 -0.00115 -0.00115 -1.26748 D67 -1.77128 0.00000 0.00000 0.00135 0.00135 -1.76993 D68 0.42032 0.00000 0.00000 0.00138 0.00137 0.42170 D69 2.49217 0.00000 0.00000 0.00146 0.00146 2.49363 D70 -0.45473 0.00000 0.00000 -0.00053 -0.00053 -0.45526 D71 1.26719 0.00000 0.00000 -0.00091 -0.00091 1.26627 D72 -2.59506 0.00001 0.00000 0.00020 0.00020 -2.59486 D73 2.59490 0.00000 0.00000 0.00017 0.00017 2.59507 D74 1.57602 0.00001 0.00000 -0.00002 -0.00002 1.57600 D75 0.48279 0.00000 0.00000 -0.00005 -0.00005 0.48274 D76 -0.48278 0.00000 0.00000 -0.00004 -0.00004 -0.48281 D77 -1.57600 -0.00001 0.00000 -0.00007 -0.00007 -1.57607 D78 -1.92819 0.00000 0.00000 0.00038 0.00038 -1.92781 D79 2.24001 0.00000 0.00000 0.00023 0.00023 2.24024 D80 0.15746 0.00000 0.00000 0.00028 0.00028 0.15774 D81 1.92784 0.00000 0.00000 0.00051 0.00051 1.92836 D82 -2.24023 0.00000 0.00000 0.00033 0.00033 -2.23990 D83 -0.15774 0.00000 0.00000 0.00043 0.00043 -0.15731 D84 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D85 1.76665 -0.00001 0.00000 -0.00227 -0.00227 1.76438 D86 -2.01001 0.00000 0.00000 0.00066 0.00066 -2.00935 D87 -1.76497 0.00000 0.00000 -0.00217 -0.00217 -1.76714 D88 0.00173 -0.00001 0.00000 -0.00453 -0.00453 -0.00280 D89 2.50826 -0.00001 0.00000 -0.00161 -0.00160 2.50665 D90 2.00952 0.00001 0.00000 0.00060 0.00060 2.01011 D91 -2.50698 0.00000 0.00000 -0.00176 -0.00176 -2.50874 D92 -0.00045 0.00001 0.00000 0.00116 0.00116 0.00072 D93 1.91051 0.00000 0.00000 0.00008 0.00008 1.91058 D94 -0.09808 0.00000 0.00000 -0.00088 -0.00088 -0.09896 D95 -2.69586 0.00001 0.00000 0.00157 0.00157 -2.69429 D96 -1.91055 0.00000 0.00000 0.00004 0.00004 -1.91050 D97 0.09879 -0.00001 0.00000 -0.00098 -0.00098 0.09782 D98 2.69463 0.00000 0.00000 0.00166 0.00166 2.69629 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.041873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118004 0.704858 -0.656936 2 6 0 -2.118616 -0.702897 -0.657858 3 6 0 -1.177206 -1.364650 0.115622 4 6 0 -1.175163 1.364395 0.116999 5 1 0 -2.683139 1.246134 -1.413256 6 1 0 -2.684238 -1.242644 -1.414929 7 1 0 -1.075109 -2.444742 0.020538 8 1 0 -1.072604 2.444634 0.023984 9 6 0 -0.729967 -0.780325 1.439985 10 1 0 -1.419190 -1.143557 2.214979 11 1 0 0.252966 -1.185159 1.704959 12 6 0 -0.729671 0.777851 1.441109 13 1 0 0.253084 1.181883 1.707834 14 1 0 -1.419780 1.140254 2.215671 15 6 0 2.431764 -0.000448 0.335129 16 6 0 0.739720 0.695453 -0.997177 17 6 0 0.740186 -0.693761 -0.998696 18 1 0 2.264815 -0.001495 1.421024 19 1 0 0.460741 1.345890 -1.809387 20 1 0 0.459568 -1.343313 -1.810961 21 1 0 3.508418 -0.000426 0.119629 22 8 0 1.823230 1.148012 -0.247660 23 8 0 1.823023 -1.147879 -0.249701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.401002 1.386521 0.000000 4 C 1.386691 2.400875 2.729046 0.000000 5 H 1.088291 2.165187 3.379571 2.151664 0.000000 6 H 2.165165 1.088307 2.151423 3.379462 2.488779 7 H 3.386234 2.140829 1.089065 3.811671 4.273651 8 H 2.140871 3.386148 3.811821 1.089075 2.468984 9 C 2.920529 2.516999 1.515056 2.558968 4.007793 10 H 3.486097 2.989410 2.124791 3.278856 4.524630 11 H 3.843464 3.382289 2.145600 3.325869 4.924954 12 C 2.516860 2.920178 2.558811 1.515178 3.490376 13 H 3.382565 3.843677 3.326514 2.145684 4.285643 14 H 2.988136 3.484644 3.277742 2.124736 3.844008 15 C 4.709781 4.710139 3.864440 3.862680 5.547346 16 C 2.877923 3.200095 3.026046 2.314228 3.491753 17 C 3.200342 2.879063 2.316936 3.024789 3.956540 18 H 4.901628 4.901854 3.925528 3.924231 5.837120 19 H 2.896376 3.489503 3.706152 2.527348 3.170308 20 H 3.488648 2.895999 2.528084 3.704195 4.091457 21 H 5.723383 5.723763 4.880184 4.878389 6.499156 22 O 3.987132 4.374046 3.930403 3.028227 4.655707 23 O 4.373805 3.987621 3.030153 3.928754 5.233608 6 7 8 9 10 6 H 0.000000 7 H 2.468786 0.000000 8 H 4.273622 4.889377 0.000000 9 C 3.490480 2.214551 3.538759 0.000000 10 H 3.845309 2.574305 4.218494 1.098900 0.000000 11 H 4.285345 2.487490 4.214049 1.095564 1.748702 12 C 4.007453 3.538708 2.214500 1.558176 2.183144 13 H 4.925225 4.214673 2.487437 2.210970 2.908842 14 H 4.523087 4.217772 2.573991 2.183152 2.283811 15 C 5.547903 4.286222 4.284370 3.438816 4.435131 16 C 3.956542 3.766984 2.717890 3.205879 4.284951 17 C 3.493023 2.720307 3.765847 2.848862 3.897812 18 H 5.837483 4.368742 4.367337 3.094455 3.937837 19 H 4.092310 4.480664 2.630520 4.061649 5.091858 20 H 3.170252 2.631115 4.479187 3.507221 4.447227 21 H 6.499767 5.195500 5.193576 4.507271 5.475269 22 O 5.234026 4.623871 3.184474 3.617381 4.672170 23 O 4.656409 3.186542 4.622305 3.083487 4.072667 11 12 13 14 15 11 H 0.000000 12 C 2.211019 0.000000 13 H 2.367044 1.095533 0.000000 14 H 2.909717 1.098878 1.748743 0.000000 15 C 2.833220 3.438548 2.833526 4.435316 0.000000 16 C 3.327938 2.848007 2.791150 3.896625 2.263256 17 C 2.790808 3.206053 3.328756 4.285000 2.263008 18 H 2.351428 3.094306 2.351532 3.938438 1.098655 19 H 4.335898 3.507916 3.527161 4.447442 3.208817 20 H 3.525534 4.060737 4.336031 5.090562 3.209134 21 H 3.809833 4.507042 3.810177 5.475553 1.098010 22 O 3.423761 3.083223 2.508080 4.072490 1.424401 23 O 2.507422 3.617115 3.424097 4.672192 1.424496 16 17 18 19 20 16 C 0.000000 17 C 1.389215 0.000000 18 H 2.942677 2.942579 0.000000 19 H 1.077304 2.212574 3.937726 0.000000 20 H 2.212984 1.077236 3.937654 2.689204 0.000000 21 H 3.065484 3.065040 1.800050 3.849936 3.850456 22 O 1.393047 2.264767 2.073854 2.081952 3.241942 23 O 2.264981 1.392750 2.073812 3.241499 2.082003 21 22 23 21 H 0.000000 22 O 2.072118 0.000000 23 O 2.072102 2.295892 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109225 0.705155 -0.726223 2 6 0 -2.109928 -0.702600 -0.727417 3 6 0 -1.195172 -1.364577 0.077225 4 6 0 -1.192940 1.364468 0.079159 5 1 0 -2.648509 1.246616 -1.501059 6 1 0 -2.649767 -1.242161 -1.503214 7 1 0 -1.090023 -2.444661 -0.014559 8 1 0 -1.087211 2.444713 -0.010154 9 6 0 -0.792760 -0.780527 1.416010 10 1 0 -1.507736 -1.143831 2.167276 11 1 0 0.180652 -1.185499 1.713880 12 6 0 -0.792367 0.777649 1.417422 13 1 0 0.180878 1.181542 1.717182 14 1 0 -1.508151 1.139979 2.168357 15 6 0 2.404471 -0.000748 0.418454 16 6 0 0.758340 0.695544 -0.969984 17 6 0 0.758736 -0.693670 -0.971735 18 1 0 2.201028 -0.001971 1.498107 19 1 0 0.506942 1.346150 -1.791016 20 1 0 0.505590 -1.343053 -1.793110 21 1 0 3.487775 -0.000789 0.239354 22 8 0 1.816019 1.147871 -0.184303 23 8 0 1.815682 -1.148020 -0.186761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100766 1.0126871 0.9486271 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5254344035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000824 -0.000003 0.000191 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668887 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033959 0.000002088 0.000008058 2 6 -0.000037864 0.000009115 -0.000009009 3 6 0.000049380 -0.000011079 -0.000010798 4 6 -0.000037771 -0.000012214 0.000011944 5 1 0.000001866 0.000000820 -0.000002076 6 1 -0.000001189 0.000001604 0.000001269 7 1 -0.000013803 -0.000002471 0.000006549 8 1 0.000010429 -0.000002054 -0.000008038 9 6 -0.000002263 0.000002719 0.000019902 10 1 0.000002471 0.000001421 -0.000000446 11 1 -0.000002544 -0.000000649 -0.000012563 12 6 -0.000000160 0.000003882 -0.000008148 13 1 0.000009926 0.000002473 -0.000003658 14 1 0.000000543 0.000000278 0.000002147 15 6 -0.000005492 0.000004254 -0.000003907 16 6 0.000060550 0.000004360 -0.000019379 17 6 -0.000067849 -0.000013579 0.000023307 18 1 -0.000006535 0.000000050 0.000003936 19 1 -0.000015085 -0.000000072 0.000012263 20 1 0.000015805 -0.000000132 -0.000014659 21 1 -0.000000066 0.000004746 -0.000000466 22 8 -0.000010747 -0.000004359 0.000006610 23 8 0.000016440 0.000008799 -0.000002839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067849 RMS 0.000016745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024285 RMS 0.000004567 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00081 0.00119 0.00218 0.00464 Eigenvalues --- 0.00514 0.01369 0.01411 0.01471 0.01492 Eigenvalues --- 0.01792 0.01984 0.02296 0.02351 0.02521 Eigenvalues --- 0.02899 0.03112 0.03310 0.03329 0.03729 Eigenvalues --- 0.04110 0.04285 0.04724 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06145 0.06462 Eigenvalues --- 0.08224 0.08328 0.08878 0.09344 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16204 Eigenvalues --- 0.16906 0.18908 0.23044 0.23908 0.25521 Eigenvalues --- 0.26021 0.27570 0.28225 0.29803 0.30383 Eigenvalues --- 0.30979 0.32068 0.33293 0.33993 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38804 0.38924 Eigenvalues --- 0.40718 0.40982 0.43199 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56593 -0.56451 0.17128 -0.17099 -0.14930 D95 R23 D85 D87 D6 1 0.14917 0.13125 0.11578 -0.11520 -0.10636 RFO step: Lambda0=9.112325373D-10 Lambda=-2.18983687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049657 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62047 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R3 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.62015 0.00002 0.00000 0.00015 0.00015 2.62030 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86304 0.00001 0.00000 0.00013 0.00013 2.86317 R8 4.37837 -0.00001 0.00000 -0.00265 -0.00265 4.37572 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86327 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R11 4.37326 0.00000 0.00000 0.00279 0.00279 4.37605 R12 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R13 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 4.44356 0.00000 0.00000 -0.00214 -0.00214 4.44141 R16 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R17 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R18 4.44375 -0.00001 0.00000 -0.00271 -0.00271 4.44104 R19 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R20 2.07494 0.00000 0.00000 -0.00002 -0.00002 2.07492 R21 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R22 2.69191 0.00000 0.00000 -0.00013 -0.00013 2.69178 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R25 2.63248 -0.00001 0.00000 -0.00028 -0.00028 2.63219 R26 2.03568 0.00001 0.00000 0.00006 0.00006 2.03575 R27 2.63192 0.00001 0.00000 0.00028 0.00028 2.63220 A1 2.06722 0.00001 0.00000 0.00020 0.00020 2.06742 A2 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A3 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A4 2.06760 -0.00001 0.00000 -0.00019 -0.00019 2.06741 A5 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A6 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A7 2.08093 0.00000 0.00000 -0.00010 -0.00010 2.08083 A8 2.09902 0.00000 0.00000 -0.00027 -0.00027 2.09874 A9 1.72682 0.00000 0.00000 0.00056 0.00056 1.72738 A10 2.01656 0.00000 0.00000 -0.00013 -0.00013 2.01642 A11 1.73919 0.00001 0.00000 0.00002 0.00002 1.73922 A12 1.63528 0.00000 0.00000 0.00055 0.00055 1.63584 A13 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A14 2.09847 0.00000 0.00000 0.00033 0.00033 2.09880 A15 1.72785 0.00000 0.00000 -0.00052 -0.00052 1.72733 A16 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A17 1.73926 -0.00001 0.00000 0.00004 0.00004 1.73931 A18 1.63640 0.00000 0.00000 -0.00072 -0.00072 1.63568 A19 1.87953 0.00000 0.00000 -0.00009 -0.00009 1.87944 A20 1.91108 0.00000 0.00000 -0.00005 -0.00005 1.91103 A21 1.96748 0.00000 0.00000 0.00004 0.00004 1.96753 A22 1.84419 0.00000 0.00000 0.00009 0.00009 1.84428 A23 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A24 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A25 2.15605 0.00000 0.00000 -0.00043 -0.00043 2.15562 A26 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A27 1.91108 0.00000 0.00000 -0.00011 -0.00010 1.91097 A28 1.87933 0.00000 0.00000 0.00016 0.00016 1.87950 A29 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A31 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A32 2.15573 0.00000 0.00000 0.00009 0.00009 2.15582 A33 1.92089 0.00000 0.00000 0.00002 0.00002 1.92091 A34 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A35 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A36 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A37 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A38 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A39 1.86488 0.00000 0.00000 -0.00060 -0.00060 1.86428 A40 1.54497 0.00000 0.00000 -0.00082 -0.00082 1.54415 A41 1.86569 0.00000 0.00000 -0.00013 -0.00013 1.86556 A42 2.21809 0.00000 0.00000 0.00046 0.00046 2.21854 A43 1.90202 0.00001 0.00000 0.00025 0.00025 1.90227 A44 1.99426 0.00000 0.00000 0.00027 0.00027 1.99453 A45 1.86372 0.00000 0.00000 0.00059 0.00059 1.86431 A46 1.54326 0.00000 0.00000 0.00092 0.00092 1.54419 A47 1.86539 0.00000 0.00000 0.00012 0.00012 1.86552 A48 2.21895 0.00000 0.00000 -0.00044 -0.00044 2.21851 A49 1.90258 -0.00001 0.00000 -0.00030 -0.00030 1.90228 A50 1.99482 0.00000 0.00000 -0.00029 -0.00030 1.99452 A51 1.05485 0.00000 0.00000 0.00065 0.00065 1.05550 A52 1.82331 0.00000 0.00000 0.00064 0.00064 1.82395 A53 1.82355 0.00000 0.00000 0.00027 0.00027 1.82382 A54 1.86554 0.00000 0.00000 -0.00008 -0.00008 1.86546 A55 1.86544 0.00000 0.00000 0.00002 0.00001 1.86545 D1 0.00071 -0.00001 0.00000 -0.00069 -0.00069 0.00001 D2 -2.89968 0.00000 0.00000 -0.00036 -0.00036 -2.90004 D3 2.90040 0.00000 0.00000 -0.00031 -0.00031 2.90008 D4 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 D5 2.99673 0.00000 0.00000 -0.00043 -0.00043 2.99631 D6 -0.60179 0.00000 0.00000 0.00091 0.00091 -0.60088 D7 1.13894 0.00001 0.00000 -0.00018 -0.00018 1.13876 D8 0.09831 0.00000 0.00000 -0.00082 -0.00082 0.09750 D9 2.78298 0.00000 0.00000 0.00052 0.00052 2.78350 D10 -1.75948 0.00000 0.00000 -0.00057 -0.00057 -1.76005 D11 -2.99584 0.00000 0.00000 -0.00050 -0.00050 -2.99634 D12 0.60019 0.00000 0.00000 0.00078 0.00078 0.60097 D13 -1.13872 0.00000 0.00000 -0.00015 -0.00015 -1.13887 D14 -0.09671 -0.00001 0.00000 -0.00084 -0.00084 -0.09755 D15 -2.78387 0.00000 0.00000 0.00044 0.00044 -2.78342 D16 1.76041 0.00000 0.00000 -0.00049 -0.00049 1.75992 D17 1.53700 0.00000 0.00000 -0.00122 -0.00122 1.53579 D18 -2.74903 0.00000 0.00000 -0.00119 -0.00119 -2.75022 D19 -0.56818 0.00000 0.00000 -0.00120 -0.00120 -0.56938 D20 -1.16612 0.00001 0.00000 0.00001 0.00001 -1.16611 D21 0.83103 0.00001 0.00000 0.00004 0.00004 0.83107 D22 3.01189 0.00001 0.00000 0.00003 0.00003 3.01191 D23 -2.95565 0.00000 0.00000 -0.00027 -0.00027 -2.95593 D24 -0.95850 0.00000 0.00000 -0.00024 -0.00024 -0.95874 D25 1.22235 0.00000 0.00000 -0.00026 -0.00026 1.22210 D26 0.98642 0.00000 0.00000 0.00011 0.00011 0.98654 D27 -1.25632 0.00000 0.00000 0.00012 0.00012 -1.25620 D28 3.02069 -0.00001 0.00000 0.00012 0.00012 3.02081 D29 3.11361 0.00000 0.00000 0.00019 0.00019 3.11380 D30 0.87087 0.00000 0.00000 0.00019 0.00019 0.87106 D31 -1.13531 0.00000 0.00000 0.00019 0.00019 -1.13512 D32 -1.13288 0.00000 0.00000 0.00017 0.00017 -1.13271 D33 2.90756 0.00000 0.00000 0.00018 0.00018 2.90774 D34 0.90138 0.00000 0.00000 0.00018 0.00018 0.90156 D35 0.57036 0.00000 0.00000 -0.00132 -0.00132 0.56904 D36 2.75122 0.00000 0.00000 -0.00138 -0.00138 2.74984 D37 -1.53477 0.00000 0.00000 -0.00140 -0.00140 -1.53617 D38 -3.01209 0.00000 0.00000 -0.00005 -0.00005 -3.01214 D39 -0.83123 0.00000 0.00000 -0.00011 -0.00011 -0.83134 D40 1.16597 0.00000 0.00000 -0.00013 -0.00013 1.16584 D41 -1.22196 0.00000 0.00000 -0.00034 -0.00034 -1.22230 D42 0.95890 0.00000 0.00000 -0.00040 -0.00040 0.95851 D43 2.95610 0.00000 0.00000 -0.00042 -0.00042 2.95568 D44 -0.98662 0.00000 0.00000 0.00014 0.00014 -0.98648 D45 1.25606 0.00000 0.00000 0.00021 0.00021 1.25627 D46 -3.02095 0.00000 0.00000 0.00021 0.00021 -3.02074 D47 -3.11394 0.00000 0.00000 0.00020 0.00020 -3.11373 D48 -0.87125 0.00000 0.00000 0.00027 0.00027 -0.87099 D49 1.13492 0.00000 0.00000 0.00027 0.00027 1.13519 D50 1.13255 0.00001 0.00000 0.00023 0.00023 1.13279 D51 -2.90795 0.00000 0.00000 0.00030 0.00030 -2.90765 D52 -0.90177 0.00000 0.00000 0.00030 0.00030 -0.90147 D53 1.77168 0.00000 0.00000 -0.00056 -0.00056 1.77112 D54 -2.49173 0.00000 0.00000 -0.00064 -0.00064 -2.49237 D55 -0.41989 0.00000 0.00000 -0.00057 -0.00057 -0.42046 D56 -0.00117 0.00000 0.00000 0.00139 0.00139 0.00022 D57 -2.16126 0.00000 0.00000 0.00152 0.00152 -2.15974 D58 2.08788 0.00000 0.00000 0.00156 0.00156 2.08944 D59 -2.09039 0.00000 0.00000 0.00146 0.00146 -2.08893 D60 2.03270 0.00000 0.00000 0.00160 0.00160 2.03430 D61 -0.00135 0.00000 0.00000 0.00164 0.00164 0.00029 D62 2.15890 0.00000 0.00000 0.00135 0.00135 2.16025 D63 -0.00119 0.00000 0.00000 0.00148 0.00148 0.00029 D64 -2.03524 0.00000 0.00000 0.00152 0.00152 -2.03372 D65 0.45446 0.00000 0.00000 0.00000 0.00000 0.45446 D66 -1.26748 0.00000 0.00000 -0.00009 -0.00009 -1.26757 D67 -1.76993 0.00000 0.00000 -0.00151 -0.00151 -1.77144 D68 0.42170 0.00000 0.00000 -0.00161 -0.00161 0.42008 D69 2.49363 0.00000 0.00000 -0.00163 -0.00163 2.49201 D70 -0.45526 0.00000 0.00000 0.00096 0.00096 -0.45430 D71 1.26627 0.00000 0.00000 0.00167 0.00167 1.26794 D72 -2.59486 0.00000 0.00000 0.00030 0.00030 -2.59456 D73 2.59507 -0.00001 0.00000 -0.00053 -0.00053 2.59455 D74 1.57600 0.00000 0.00000 0.00043 0.00043 1.57643 D75 0.48274 0.00000 0.00000 -0.00040 -0.00040 0.48235 D76 -0.48281 0.00000 0.00000 0.00046 0.00046 -0.48235 D77 -1.57607 0.00000 0.00000 -0.00037 -0.00037 -1.57644 D78 -1.92781 0.00000 0.00000 0.00048 0.00048 -1.92733 D79 2.24024 0.00000 0.00000 0.00055 0.00055 2.24079 D80 0.15774 0.00000 0.00000 0.00052 0.00052 0.15827 D81 1.92836 0.00000 0.00000 -0.00102 -0.00102 1.92733 D82 -2.23990 0.00000 0.00000 -0.00089 -0.00089 -2.24079 D83 -0.15731 0.00000 0.00000 -0.00096 -0.00096 -0.15826 D84 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D85 1.76438 0.00001 0.00000 0.00146 0.00146 1.76584 D86 -2.00935 -0.00001 0.00000 -0.00037 -0.00037 -2.00972 D87 -1.76714 0.00001 0.00000 0.00132 0.00133 -1.76581 D88 -0.00280 0.00002 0.00000 0.00285 0.00285 0.00005 D89 2.50665 0.00000 0.00000 0.00102 0.00102 2.50767 D90 2.01011 -0.00001 0.00000 -0.00040 -0.00040 2.00971 D91 -2.50874 0.00000 0.00000 0.00112 0.00112 -2.50762 D92 0.00072 -0.00001 0.00000 -0.00071 -0.00071 0.00000 D93 1.91058 0.00000 0.00000 -0.00054 -0.00054 1.91005 D94 -0.09896 0.00001 0.00000 0.00011 0.00011 -0.09885 D95 -2.69429 0.00000 0.00000 -0.00145 -0.00145 -2.69574 D96 -1.91050 0.00000 0.00000 0.00042 0.00042 -1.91008 D97 0.09782 0.00001 0.00000 0.00103 0.00103 0.09884 D98 2.69629 -0.00001 0.00000 -0.00060 -0.00060 2.69569 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-1.090353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118234 0.704781 -0.656752 2 6 0 -2.118445 -0.702974 -0.657899 3 6 0 -1.176358 -1.364387 0.115189 4 6 0 -1.175941 1.364668 0.117398 5 1 0 -2.683627 1.245994 -1.412934 6 1 0 -2.683982 -1.242783 -1.414979 7 1 0 -1.074238 -2.444498 0.020289 8 1 0 -1.073498 2.444897 0.024211 9 6 0 -0.729777 -0.780080 1.439857 10 1 0 -1.419489 -1.143320 2.214394 11 1 0 0.252985 -1.184985 1.705295 12 6 0 -0.729374 0.778098 1.441068 13 1 0 0.253667 1.182096 1.706845 14 1 0 -1.418669 1.140501 2.216366 15 6 0 2.431394 -0.000825 0.335366 16 6 0 0.740105 0.695221 -0.997544 17 6 0 0.739800 -0.693999 -0.998638 18 1 0 2.263669 -0.001644 1.421155 19 1 0 0.460440 1.345939 -1.809249 20 1 0 0.459881 -1.343287 -1.811399 21 1 0 3.508186 -0.000894 0.120613 22 8 0 1.823421 1.147695 -0.247973 23 8 0 1.822910 -1.148145 -0.249779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 1.386605 2.400946 2.729056 0.000000 5 H 1.088299 2.165175 3.379514 2.151538 0.000000 6 H 2.165175 1.088299 2.151541 3.379521 2.488778 7 H 3.386187 2.140844 1.089070 3.811760 4.273639 8 H 2.140838 3.386190 3.811759 1.089071 2.468860 9 C 2.920341 2.516928 1.515122 2.558887 4.007608 10 H 3.485284 2.988732 2.124770 3.278218 4.523758 11 H 3.843586 3.382411 2.145611 3.326255 4.925109 12 C 2.516973 2.920403 2.558905 1.515120 3.490467 13 H 3.382356 3.843490 3.326096 2.145566 4.285417 14 H 2.988988 3.485611 3.278433 2.124814 3.844875 15 C 4.709702 4.709631 3.863115 3.863282 5.547482 16 C 2.878599 3.200253 3.025391 2.315704 3.492541 17 C 3.200285 2.878498 2.315533 3.025510 3.956649 18 H 4.900796 4.900741 3.923825 3.923967 5.836472 19 H 2.896358 3.489169 3.705191 2.527857 3.170522 20 H 3.489193 2.896261 2.527738 3.705292 4.092041 21 H 5.723536 5.723458 4.878944 4.879121 6.499619 22 O 3.987469 4.373937 3.929518 3.029315 4.656209 23 O 4.373966 3.987358 3.029121 3.929651 5.233901 6 7 8 9 10 6 H 0.000000 7 H 2.468884 0.000000 8 H 4.273630 4.889397 0.000000 9 C 3.490430 2.214524 3.538739 0.000000 10 H 3.844631 2.574172 4.218047 1.098887 0.000000 11 H 4.285467 2.487396 4.214457 1.095548 1.748738 12 C 4.007674 3.538738 2.214526 1.558178 2.183150 13 H 4.924998 4.214260 2.487427 2.211013 2.909402 14 H 4.524127 4.218246 2.574129 2.183156 2.283822 15 C 5.547363 4.284889 4.285166 3.438044 4.434562 16 C 3.956575 3.766386 2.719284 3.205931 4.284930 17 C 3.492390 2.719043 3.766555 2.848390 3.897178 18 H 5.836380 4.367103 4.367346 3.093062 3.936789 19 H 4.091982 4.479940 2.631017 4.061190 5.091194 20 H 3.170350 2.630830 4.480073 3.507585 4.447362 21 H 6.499482 5.194216 5.194518 4.506425 5.474581 22 O 5.233829 4.623012 3.185743 3.617168 4.672095 23 O 4.656042 3.185426 4.623225 3.083271 4.072509 11 12 13 14 15 11 H 0.000000 12 C 2.211004 0.000000 13 H 2.367081 1.095547 0.000000 14 H 2.909210 1.098886 1.748729 0.000000 15 C 2.832739 3.437987 2.832446 4.434386 0.000000 16 C 3.328333 2.848344 2.790588 3.897152 2.263092 17 C 2.790934 3.205886 3.328016 4.284931 2.263083 18 H 2.350294 3.093009 2.350099 3.936556 1.098667 19 H 4.335970 3.507515 3.525977 4.447340 3.209020 20 H 3.526330 4.061175 4.335680 5.091271 3.208998 21 H 3.809150 4.506367 3.808870 5.474383 1.097998 22 O 3.423875 3.083216 2.507314 4.072367 1.424434 23 O 2.507656 3.617117 3.423583 4.672003 1.424427 16 17 18 19 20 16 C 0.000000 17 C 1.389220 0.000000 18 H 2.942274 2.942266 0.000000 19 H 1.077271 2.212799 3.937401 0.000000 20 H 2.212782 1.077270 3.937393 2.689228 0.000000 21 H 3.065473 3.065465 1.800065 3.850595 3.850565 22 O 1.392897 2.264854 2.073834 2.081970 3.241687 23 O 2.264866 1.392899 2.073826 3.241717 2.081967 21 22 23 21 H 0.000000 22 O 2.072087 0.000000 23 O 2.072083 2.295841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109689 0.703754 -0.726718 2 6 0 -2.109586 -0.704000 -0.726624 3 6 0 -1.193938 -1.364521 0.078337 4 6 0 -1.194131 1.364535 0.078140 5 1 0 -2.649403 1.244175 -1.501991 6 1 0 -2.649200 -1.244603 -1.501841 7 1 0 -1.088469 -2.444692 -0.012112 8 1 0 -1.088820 2.444705 -0.012502 9 6 0 -0.792335 -0.778948 1.416775 10 1 0 -1.507668 -1.141664 2.167968 11 1 0 0.181010 -1.183398 1.715517 12 6 0 -0.792279 0.779230 1.416617 13 1 0 0.181176 1.183683 1.714990 14 1 0 -1.507363 1.142159 2.167941 15 6 0 2.404085 0.000049 0.418676 16 6 0 0.758506 0.694541 -0.971050 17 6 0 0.758511 -0.694679 -0.970923 18 1 0 2.199891 0.000146 1.498201 19 1 0 0.506207 1.344482 -1.792290 20 1 0 0.506248 -1.344746 -1.792073 21 1 0 3.487499 0.000034 0.240306 22 8 0 1.815876 1.147918 -0.185825 23 8 0 1.815877 -1.147923 -0.185612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100616 1.0127465 0.9486871 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5341548320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000543 -0.000021 -0.000124 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002921 0.000001725 0.000004108 2 6 -0.000003160 0.000000101 -0.000001138 3 6 0.000003573 -0.000000378 0.000001117 4 6 -0.000002256 -0.000003003 -0.000000905 5 1 0.000000616 -0.000000046 -0.000000514 6 1 0.000000469 0.000000274 -0.000000211 7 1 -0.000001062 -0.000000078 -0.000001190 8 1 0.000001132 -0.000000273 -0.000001431 9 6 -0.000000184 -0.000000008 0.000003236 10 1 0.000001178 -0.000000231 0.000001111 11 1 -0.000000624 -0.000000781 -0.000002075 12 6 0.000000521 0.000000850 -0.000000790 13 1 0.000000111 0.000000682 0.000001678 14 1 -0.000001121 0.000000353 -0.000000168 15 6 0.000004208 0.000001189 0.000001320 16 6 0.000001410 0.000000867 -0.000002391 17 6 -0.000007257 -0.000001869 0.000000240 18 1 -0.000000193 0.000000427 -0.000000652 19 1 -0.000001365 -0.000000555 0.000000752 20 1 -0.000000745 -0.000000635 -0.000000480 21 1 -0.000000272 0.000000425 -0.000000180 22 8 0.000000533 0.000004713 0.000000957 23 8 0.000001567 -0.000003749 -0.000002393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007257 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004354 RMS 0.000000801 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00093 0.00099 0.00218 0.00469 Eigenvalues --- 0.00514 0.01369 0.01412 0.01472 0.01492 Eigenvalues --- 0.01786 0.01984 0.02296 0.02350 0.02521 Eigenvalues --- 0.02898 0.03112 0.03308 0.03329 0.03729 Eigenvalues --- 0.04109 0.04285 0.04724 0.04988 0.05274 Eigenvalues --- 0.05288 0.05447 0.05455 0.06141 0.06462 Eigenvalues --- 0.08224 0.08328 0.08880 0.09350 0.11186 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16209 Eigenvalues --- 0.16906 0.18918 0.23067 0.23909 0.25521 Eigenvalues --- 0.26021 0.27574 0.28225 0.29803 0.30383 Eigenvalues --- 0.30979 0.32069 0.33296 0.34000 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38924 Eigenvalues --- 0.40720 0.40985 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56587 -0.56453 0.17101 -0.17085 -0.14911 D95 R23 D85 D87 D6 1 0.14905 0.13084 0.11595 -0.11584 -0.10679 RFO step: Lambda0=2.858614387D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008272 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37572 0.00000 0.00000 0.00017 0.00017 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 4.37605 0.00000 0.00000 -0.00016 -0.00016 4.37589 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44141 0.00000 0.00000 -0.00031 -0.00031 4.44111 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44104 0.00000 0.00000 0.00020 0.00020 4.44124 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A8 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A9 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A12 1.63584 0.00000 0.00000 -0.00007 -0.00007 1.63577 A13 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A14 2.09880 0.00000 0.00000 -0.00004 -0.00004 2.09877 A15 1.72733 0.00000 0.00000 0.00001 0.00001 1.72735 A16 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A17 1.73931 0.00000 0.00000 -0.00006 -0.00006 1.73924 A18 1.63568 0.00000 0.00000 0.00010 0.00010 1.63578 A19 1.87944 0.00000 0.00000 0.00004 0.00004 1.87948 A20 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91099 A21 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A25 2.15562 0.00000 0.00000 0.00010 0.00010 2.15572 A26 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A27 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A28 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A29 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A31 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A32 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A33 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.54415 0.00000 0.00000 0.00000 0.00000 1.54414 A41 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A42 2.21854 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A46 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54414 A47 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A48 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A49 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A50 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05550 0.00000 0.00000 0.00002 0.00002 1.05552 A52 1.82395 0.00000 0.00000 0.00000 0.00000 1.82395 A53 1.82382 0.00000 0.00000 0.00014 0.00014 1.82396 A54 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90003 D3 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 2.99631 0.00000 0.00000 0.00000 0.00000 2.99630 D6 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D7 1.13876 0.00000 0.00000 0.00006 0.00006 1.13882 D8 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D9 2.78350 0.00000 0.00000 -0.00001 -0.00001 2.78348 D10 -1.76005 0.00000 0.00000 0.00011 0.00011 -1.75994 D11 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D12 0.60097 0.00000 0.00000 -0.00005 -0.00005 0.60092 D13 -1.13887 0.00000 0.00000 0.00004 0.00004 -1.13883 D14 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D15 -2.78342 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D16 1.75992 0.00000 0.00000 0.00002 0.00002 1.75994 D17 1.53579 0.00000 0.00000 0.00022 0.00022 1.53600 D18 -2.75022 0.00000 0.00000 0.00021 0.00021 -2.75001 D19 -0.56938 0.00000 0.00000 0.00019 0.00019 -0.56919 D20 -1.16611 0.00000 0.00000 0.00014 0.00014 -1.16597 D21 0.83107 0.00000 0.00000 0.00013 0.00013 0.83120 D22 3.01191 0.00000 0.00000 0.00011 0.00011 3.01202 D23 -2.95593 0.00000 0.00000 0.00014 0.00014 -2.95579 D24 -0.95874 0.00000 0.00000 0.00013 0.00013 -0.95861 D25 1.22210 0.00000 0.00000 0.00011 0.00011 1.22221 D26 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D28 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D29 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D30 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87102 D31 -1.13512 0.00000 0.00000 -0.00003 -0.00003 -1.13515 D32 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D33 2.90774 0.00000 0.00000 -0.00004 -0.00004 2.90771 D34 0.90156 0.00000 0.00000 -0.00003 -0.00003 0.90154 D35 0.56904 0.00000 0.00000 0.00020 0.00020 0.56924 D36 2.74984 0.00000 0.00000 0.00023 0.00023 2.75007 D37 -1.53617 0.00000 0.00000 0.00023 0.00023 -1.53594 D38 -3.01214 0.00000 0.00000 0.00015 0.00015 -3.01199 D39 -0.83134 0.00000 0.00000 0.00018 0.00018 -0.83116 D40 1.16584 0.00000 0.00000 0.00018 0.00018 1.16602 D41 -1.22230 0.00000 0.00000 0.00013 0.00013 -1.22217 D42 0.95851 0.00000 0.00000 0.00016 0.00016 0.95866 D43 2.95568 0.00000 0.00000 0.00016 0.00016 2.95584 D44 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98651 D45 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25622 D46 -3.02074 0.00000 0.00000 -0.00005 -0.00005 -3.02079 D47 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D48 -0.87099 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D49 1.13519 0.00000 0.00000 -0.00005 -0.00005 1.13514 D50 1.13279 0.00000 0.00000 -0.00004 -0.00004 1.13274 D51 -2.90765 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D52 -0.90147 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D53 1.77112 0.00000 0.00000 0.00015 0.00015 1.77127 D54 -2.49237 0.00000 0.00000 0.00018 0.00018 -2.49220 D55 -0.42046 0.00000 0.00000 0.00018 0.00018 -0.42028 D56 0.00022 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D57 -2.15974 0.00000 0.00000 -0.00030 -0.00030 -2.16003 D58 2.08944 0.00000 0.00000 -0.00030 -0.00030 2.08914 D59 -2.08893 0.00000 0.00000 -0.00030 -0.00030 -2.08923 D60 2.03430 0.00000 0.00000 -0.00034 -0.00034 2.03396 D61 0.00029 0.00000 0.00000 -0.00035 -0.00035 -0.00006 D62 2.16025 0.00000 0.00000 -0.00030 -0.00030 2.15995 D63 0.00029 0.00000 0.00000 -0.00034 -0.00034 -0.00005 D64 -2.03372 0.00000 0.00000 -0.00035 -0.00035 -2.03407 D65 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45440 D66 -1.26757 0.00000 0.00000 -0.00022 -0.00022 -1.26779 D67 -1.77144 0.00000 0.00000 0.00021 0.00021 -1.77123 D68 0.42008 0.00000 0.00000 0.00025 0.00025 0.42033 D69 2.49201 0.00000 0.00000 0.00024 0.00024 2.49225 D70 -0.45430 0.00000 0.00000 -0.00013 -0.00013 -0.45442 D71 1.26794 0.00000 0.00000 -0.00020 -0.00020 1.26775 D72 -2.59456 0.00000 0.00000 0.00002 0.00002 -2.59453 D73 2.59455 0.00000 0.00000 -0.00002 -0.00002 2.59453 D74 1.57643 0.00000 0.00000 0.00002 0.00002 1.57645 D75 0.48235 0.00000 0.00000 -0.00003 -0.00003 0.48232 D76 -0.48235 0.00000 0.00000 0.00002 0.00002 -0.48233 D77 -1.57644 0.00000 0.00000 -0.00002 -0.00002 -1.57646 D78 -1.92733 0.00000 0.00000 0.00009 0.00009 -1.92724 D79 2.24079 0.00000 0.00000 0.00008 0.00008 2.24088 D80 0.15827 0.00000 0.00000 0.00009 0.00009 0.15835 D81 1.92733 0.00000 0.00000 -0.00011 -0.00011 1.92723 D82 -2.24079 0.00000 0.00000 -0.00010 -0.00010 -2.24089 D83 -0.15826 0.00000 0.00000 -0.00010 -0.00010 -0.15836 D84 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76579 D86 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D87 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D88 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D89 2.50767 0.00000 0.00000 -0.00004 -0.00004 2.50764 D90 2.00971 0.00000 0.00000 0.00003 0.00003 2.00974 D91 -2.50762 0.00000 0.00000 -0.00004 -0.00004 -2.50766 D92 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D93 1.91005 0.00000 0.00000 -0.00002 -0.00002 1.91003 D94 -0.09885 0.00000 0.00000 -0.00004 -0.00004 -0.09889 D95 -2.69574 0.00000 0.00000 -0.00002 -0.00002 -2.69577 D96 -1.91008 0.00000 0.00000 0.00007 0.00007 -1.91001 D97 0.09884 0.00000 0.00000 0.00007 0.00007 0.09892 D98 2.69569 0.00000 0.00000 0.00010 0.00010 2.69579 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.818877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,18) 2.3503 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3501 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7791 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4536 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2862 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2226 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.2491 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9716 -DE/DX = 0.0 ! ! A10 A(7,3,9) 115.5326 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.6498 -DE/DX = 0.0 ! ! A12 A(9,3,17) 93.7265 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2217 -DE/DX = 0.0 ! ! A14 A(1,4,12) 120.2525 -DE/DX = 0.0 ! ! A15 A(1,4,16) 98.9689 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.533 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.655 -DE/DX = 0.0 ! ! A18 A(12,4,16) 93.7176 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.6837 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.4937 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.731 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.279 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6645 -DE/DX = 0.0 ! ! A25 A(9,11,18) 123.508 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.73 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4905 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6873 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6653 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2795 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6688 -DE/DX = 0.0 ! ! A32 A(12,13,18) 123.5191 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0602 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8868 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3907 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8153 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4732 -DE/DX = 0.0 ! ! A41 A(4,16,22) 106.8885 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1132 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9921 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.278 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8173 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4753 -DE/DX = 0.0 ! ! A47 A(3,17,23) 106.8861 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1115 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9928 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2776 -DE/DX = 0.0 ! ! A51 A(11,18,13) 60.4759 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.5045 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4972 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8827 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8824 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0008 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1602 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1625 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6757 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -34.4279 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 65.2461 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5862 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 159.4826 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -100.8433 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6778 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 34.4329 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2525 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5892 -DE/DX = 0.0 ! ! D15 D(6,2,3,9) -159.4785 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 100.8361 -DE/DX = 0.0 ! ! D17 D(2,3,9,10) 87.9941 -DE/DX = 0.0 ! ! D18 D(2,3,9,11) -157.5758 -DE/DX = 0.0 ! ! D19 D(2,3,9,12) -32.6229 -DE/DX = 0.0 ! ! D20 D(7,3,9,10) -66.8131 -DE/DX = 0.0 ! ! D21 D(7,3,9,11) 47.6169 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 172.5698 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) -169.3621 -DE/DX = 0.0 ! ! D24 D(17,3,9,11) -54.932 -DE/DX = 0.0 ! ! D25 D(17,3,9,12) 70.0209 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5243 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9749 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 173.0795 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.4075 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) 49.9082 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) -65.0373 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -64.8994 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 166.6014 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) 51.6558 -DE/DX = 0.0 ! ! D35 D(1,4,12,9) 32.6034 -DE/DX = 0.0 ! ! D36 D(1,4,12,13) 157.5542 -DE/DX = 0.0 ! ! D37 D(1,4,12,14) -88.0161 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -172.5828 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -47.632 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 66.7976 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -70.0325 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 54.9183 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 169.348 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -56.5209 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 71.979 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) -173.0755 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4038 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9039 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) 65.0417 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 64.9039 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -166.5962 -DE/DX = 0.0 ! ! D52 D(12,4,16,22) -51.6506 -DE/DX = 0.0 ! ! D53 D(3,9,11,18) 101.4778 -DE/DX = 0.0 ! ! D54 D(10,9,11,18) -142.8024 -DE/DX = 0.0 ! ! D55 D(12,9,11,18) -24.0907 -DE/DX = 0.0 ! ! D56 D(3,9,12,4) 0.0124 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -123.7438 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 119.716 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) -119.6869 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5569 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0167 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) 123.7729 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0168 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5234 -DE/DX = 0.0 ! ! D65 D(9,11,18,13) 26.0385 -DE/DX = 0.0 ! ! D66 D(9,11,18,15) -72.6262 -DE/DX = 0.0 ! ! D67 D(4,12,13,18) -101.4963 -DE/DX = 0.0 ! ! D68 D(9,12,13,18) 24.069 -DE/DX = 0.0 ! ! D69 D(14,12,13,18) 142.7815 -DE/DX = 0.0 ! ! D70 D(12,13,18,11) -26.0294 -DE/DX = 0.0 ! ! D71 D(12,13,18,15) 72.6476 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) -148.6571 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.6566 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) 90.3228 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) 27.6365 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) -27.6368 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) -90.3231 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4278 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3881 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.068 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4281 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3877 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0678 -DE/DX = 0.0 ! ! D84 D(4,16,17,3) -0.001 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1752 -DE/DX = 0.0 ! ! D86 D(4,16,17,23) -115.1485 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1736 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0026 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.679 -DE/DX = 0.0 ! ! D90 D(22,16,17,3) 115.1477 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6761 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0003 -DE/DX = 0.0 ! ! D93 D(4,16,22,15) 109.4377 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6638 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4547 -DE/DX = 0.0 ! ! D96 D(3,17,23,15) -109.4396 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6634 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) 154.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118234 0.704781 -0.656752 2 6 0 -2.118445 -0.702974 -0.657899 3 6 0 -1.176358 -1.364387 0.115189 4 6 0 -1.175941 1.364668 0.117398 5 1 0 -2.683627 1.245994 -1.412934 6 1 0 -2.683982 -1.242783 -1.414979 7 1 0 -1.074238 -2.444498 0.020289 8 1 0 -1.073498 2.444897 0.024211 9 6 0 -0.729777 -0.780080 1.439857 10 1 0 -1.419489 -1.143320 2.214394 11 1 0 0.252985 -1.184985 1.705295 12 6 0 -0.729374 0.778098 1.441068 13 1 0 0.253667 1.182096 1.706845 14 1 0 -1.418669 1.140501 2.216366 15 6 0 2.431394 -0.000825 0.335366 16 6 0 0.740105 0.695221 -0.997544 17 6 0 0.739800 -0.693999 -0.998638 18 1 0 2.263669 -0.001644 1.421155 19 1 0 0.460440 1.345939 -1.809249 20 1 0 0.459881 -1.343287 -1.811399 21 1 0 3.508186 -0.000894 0.120613 22 8 0 1.823421 1.147695 -0.247973 23 8 0 1.822910 -1.148145 -0.249779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 1.386605 2.400946 2.729056 0.000000 5 H 1.088299 2.165175 3.379514 2.151538 0.000000 6 H 2.165175 1.088299 2.151541 3.379521 2.488778 7 H 3.386187 2.140844 1.089070 3.811760 4.273639 8 H 2.140838 3.386190 3.811759 1.089071 2.468860 9 C 2.920341 2.516928 1.515122 2.558887 4.007608 10 H 3.485284 2.988732 2.124770 3.278218 4.523758 11 H 3.843586 3.382411 2.145611 3.326255 4.925109 12 C 2.516973 2.920403 2.558905 1.515120 3.490467 13 H 3.382356 3.843490 3.326096 2.145566 4.285417 14 H 2.988988 3.485611 3.278433 2.124814 3.844875 15 C 4.709702 4.709631 3.863115 3.863282 5.547482 16 C 2.878599 3.200253 3.025391 2.315704 3.492541 17 C 3.200285 2.878498 2.315533 3.025510 3.956649 18 H 4.900796 4.900741 3.923825 3.923967 5.836472 19 H 2.896358 3.489169 3.705191 2.527857 3.170522 20 H 3.489193 2.896261 2.527738 3.705292 4.092041 21 H 5.723536 5.723458 4.878944 4.879121 6.499619 22 O 3.987469 4.373937 3.929518 3.029315 4.656209 23 O 4.373966 3.987358 3.029121 3.929651 5.233901 6 7 8 9 10 6 H 0.000000 7 H 2.468884 0.000000 8 H 4.273630 4.889397 0.000000 9 C 3.490430 2.214524 3.538739 0.000000 10 H 3.844631 2.574172 4.218047 1.098887 0.000000 11 H 4.285467 2.487396 4.214457 1.095548 1.748738 12 C 4.007674 3.538738 2.214526 1.558178 2.183150 13 H 4.924998 4.214260 2.487427 2.211013 2.909402 14 H 4.524127 4.218246 2.574129 2.183156 2.283822 15 C 5.547363 4.284889 4.285166 3.438044 4.434562 16 C 3.956575 3.766386 2.719284 3.205931 4.284930 17 C 3.492390 2.719043 3.766555 2.848390 3.897178 18 H 5.836380 4.367103 4.367346 3.093062 3.936789 19 H 4.091982 4.479940 2.631017 4.061190 5.091194 20 H 3.170350 2.630830 4.480073 3.507585 4.447362 21 H 6.499482 5.194216 5.194518 4.506425 5.474581 22 O 5.233829 4.623012 3.185743 3.617168 4.672095 23 O 4.656042 3.185426 4.623225 3.083271 4.072509 11 12 13 14 15 11 H 0.000000 12 C 2.211004 0.000000 13 H 2.367081 1.095547 0.000000 14 H 2.909210 1.098886 1.748729 0.000000 15 C 2.832739 3.437987 2.832446 4.434386 0.000000 16 C 3.328333 2.848344 2.790588 3.897152 2.263092 17 C 2.790934 3.205886 3.328016 4.284931 2.263083 18 H 2.350294 3.093009 2.350099 3.936556 1.098667 19 H 4.335970 3.507515 3.525977 4.447340 3.209020 20 H 3.526330 4.061175 4.335680 5.091271 3.208998 21 H 3.809150 4.506367 3.808870 5.474383 1.097998 22 O 3.423875 3.083216 2.507314 4.072367 1.424434 23 O 2.507656 3.617117 3.423583 4.672003 1.424427 16 17 18 19 20 16 C 0.000000 17 C 1.389220 0.000000 18 H 2.942274 2.942266 0.000000 19 H 1.077271 2.212799 3.937401 0.000000 20 H 2.212782 1.077270 3.937393 2.689228 0.000000 21 H 3.065473 3.065465 1.800065 3.850595 3.850565 22 O 1.392897 2.264854 2.073834 2.081970 3.241687 23 O 2.264866 1.392899 2.073826 3.241717 2.081967 21 22 23 21 H 0.000000 22 O 2.072087 0.000000 23 O 2.072083 2.295841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109689 0.703754 -0.726718 2 6 0 -2.109586 -0.704000 -0.726624 3 6 0 -1.193938 -1.364521 0.078337 4 6 0 -1.194131 1.364535 0.078140 5 1 0 -2.649403 1.244175 -1.501991 6 1 0 -2.649200 -1.244603 -1.501841 7 1 0 -1.088469 -2.444692 -0.012112 8 1 0 -1.088820 2.444705 -0.012502 9 6 0 -0.792335 -0.778948 1.416775 10 1 0 -1.507668 -1.141664 2.167968 11 1 0 0.181010 -1.183398 1.715517 12 6 0 -0.792279 0.779230 1.416617 13 1 0 0.181176 1.183683 1.714990 14 1 0 -1.507363 1.142159 2.167941 15 6 0 2.404085 0.000049 0.418676 16 6 0 0.758506 0.694541 -0.971050 17 6 0 0.758511 -0.694679 -0.970923 18 1 0 2.199891 0.000146 1.498201 19 1 0 0.506207 1.344482 -1.792290 20 1 0 0.506248 -1.344746 -1.792073 21 1 0 3.487499 0.000034 0.240306 22 8 0 1.815876 1.147918 -0.185825 23 8 0 1.815877 -1.147923 -0.185612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100616 1.0127465 0.9486871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80390 2.86686 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S -0.00116 -0.00016 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00005 0.00024 -0.00002 -0.00054 8 3PY 0.00020 -0.00018 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00002 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00087 -0.00079 0.00019 0.00040 0.00110 22 3PX 0.00036 -0.00030 0.00024 -0.00002 0.00054 23 3PY 0.00027 0.00003 0.00025 -0.00018 0.00035 24 3PZ 0.00025 -0.00014 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 30 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00086 0.00076 -0.00079 0.00149 -0.00368 37 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00076 38 3PY -0.00040 0.00028 -0.00067 0.00037 -0.00137 39 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 47 2S -0.00015 -0.00004 0.00012 -0.00041 -0.00085 48 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 49 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 50 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 51 3S 0.00114 0.00014 -0.00079 0.00147 0.00369 52 3PX -0.00003 -0.00013 -0.00019 0.00090 0.00076 53 3PY -0.00049 0.00000 0.00067 -0.00036 -0.00137 54 3PZ -0.00005 -0.00023 -0.00037 0.00000 -0.00002 55 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 56 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 57 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 59 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 60 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 62 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 66 2S -0.00009 0.00005 -0.00025 -0.00007 -0.00001 67 8 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 68 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 69 9 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 71 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 72 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 73 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 74 3S 0.00045 0.00021 0.00051 -0.00023 -0.00029 75 3PX -0.00001 0.00012 0.00002 0.00054 -0.00141 76 3PY 0.00015 -0.00013 -0.00001 0.00019 -0.00084 77 3PZ -0.00041 0.00021 -0.00041 -0.00027 0.00056 78 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 83 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 84 10 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 85 2S 0.00011 -0.00007 0.00012 0.00049 -0.00082 86 11 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 87 2S 0.00020 -0.00040 0.00010 -0.00027 0.00023 88 12 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 89 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 90 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 91 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 92 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 93 3S -0.00025 0.00043 0.00051 -0.00023 0.00029 94 3PX 0.00007 0.00010 0.00002 0.00054 0.00141 95 3PY 0.00020 0.00002 0.00001 -0.00019 -0.00084 96 3PZ 0.00046 -0.00005 -0.00041 -0.00027 -0.00057 97 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 98 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 101 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 102 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 103 13 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 104 2S -0.00039 -0.00022 0.00010 -0.00027 -0.00023 105 14 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 106 2S -0.00012 0.00000 0.00012 0.00049 0.00083 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00010 0.00034 0.04864 -0.00058 0.00000 109 2PX -0.00005 -0.00015 -0.00077 -0.00008 0.00000 110 2PY 0.00040 -0.00012 0.00000 0.00000 -0.00008 111 2PZ -0.00006 -0.00020 -0.00067 -0.00010 0.00000 112 3S -0.00084 -0.00273 -0.01350 0.00274 0.00001 113 3PX 0.00013 0.00041 0.00060 -0.00136 0.00000 114 3PY -0.00109 0.00033 0.00000 0.00000 -0.00025 115 3PZ 0.00017 0.00056 -0.00001 -0.00099 0.00000 116 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00011 0.00037 -0.00875 0.00003 0.00000 118 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 119 4XY -0.00013 0.00004 0.00000 0.00000 -0.00002 120 4XZ 0.00003 0.00009 0.00006 0.00025 0.00000 121 4YZ -0.00016 0.00005 0.00000 0.00000 -0.00003 122 16 C 1S 0.00001 0.00000 -0.00012 0.70024 0.70416 123 2S 0.00024 0.00020 -0.00038 0.03451 0.03569 124 2PX 0.00025 0.00009 0.00006 0.00041 0.00036 125 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 126 2PZ 0.00020 0.00007 0.00002 0.00060 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1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75710 141 2PZ 0.65429 142 3S 0.49498 143 3PX 0.25385 144 3PY 0.17400 145 3PZ 0.26762 146 4XX -0.00742 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31784 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52971 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01234 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96356 179 2PZ 1.01237 180 3S 1.00625 181 3PX 0.52122 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906204 0.509927 -0.043944 0.553433 0.367130 -0.051750 2 C 0.509927 4.906259 0.553406 -0.043944 -0.051752 0.367131 3 C -0.043944 0.553406 4.999283 -0.022711 0.006077 -0.052128 4 C 0.553433 -0.043944 -0.022711 4.999251 -0.052126 0.006077 5 H 0.367130 -0.051752 0.006077 -0.052126 0.624219 -0.007408 6 H -0.051750 0.367131 -0.052128 0.006077 -0.007408 0.624219 7 H 0.007379 -0.042416 0.361914 0.000137 -0.000145 -0.007995 8 H -0.042415 0.007379 0.000137 0.361913 -0.007995 -0.000145 9 C -0.031229 -0.023518 0.374474 -0.033026 -0.000156 0.005698 10 H 0.001689 -0.005865 -0.039438 0.002383 -0.000001 -0.000050 11 H 0.001073 0.003493 -0.033812 0.001390 0.000017 -0.000199 12 C -0.023519 -0.031232 -0.033021 0.374478 0.005698 -0.000156 13 H 0.003492 0.001074 0.001388 -0.033820 -0.000199 0.000017 14 H -0.005861 0.001687 0.002385 -0.039431 -0.000050 -0.000001 15 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 16 C -0.016886 -0.022838 -0.006324 0.109650 0.000631 -0.000074 17 C -0.022831 -0.016902 0.109664 -0.006324 -0.000074 0.000631 18 H -0.000062 -0.000062 0.000715 0.000714 0.000000 0.000000 19 H -0.004214 0.002106 0.001041 -0.018622 0.000298 0.000020 20 H 0.002106 -0.004215 -0.018630 0.001041 0.000020 0.000298 21 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 22 O 0.000580 0.000474 -0.000389 -0.010794 -0.000014 0.000001 23 O 0.000474 0.000580 -0.010799 -0.000388 0.000001 -0.000014 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.031229 0.001689 0.001073 -0.023519 2 C -0.042416 0.007379 -0.023518 -0.005865 0.003493 -0.031232 3 C 0.361914 0.000137 0.374474 -0.039438 -0.033812 -0.033021 4 C 0.000137 0.361913 -0.033026 0.002383 0.001390 0.374478 5 H -0.000145 -0.007995 -0.000156 -0.000001 0.000017 0.005698 6 H -0.007995 -0.000145 0.005698 -0.000050 -0.000199 -0.000156 7 H 0.613632 -0.000004 -0.051199 -0.000656 -0.000667 0.005215 8 H -0.000004 0.613634 0.005215 -0.000112 -0.000156 -0.051200 9 C -0.051199 0.005215 5.060580 0.375820 0.352751 0.333678 10 H -0.000656 -0.000112 0.375820 0.602093 -0.042567 -0.034060 11 H -0.000667 -0.000156 0.352751 -0.042567 0.605941 -0.027676 12 C 0.005215 -0.051200 0.333678 -0.034060 -0.027676 5.060596 13 H -0.000156 -0.000665 -0.027675 0.004406 -0.012412 0.352742 14 H -0.000112 -0.000657 -0.034061 -0.012447 0.004404 0.375818 15 C -0.000038 -0.000038 -0.000448 -0.000014 -0.000291 -0.000449 16 C 0.001100 -0.008900 -0.014422 0.000341 0.000553 -0.004116 17 C -0.008904 0.001099 -0.004125 0.002064 -0.010502 -0.014419 18 H 0.000009 0.000009 0.000521 0.000088 -0.001802 0.000523 19 H -0.000034 -0.000379 0.000286 0.000003 -0.000050 0.000460 20 H -0.000381 -0.000034 0.000461 -0.000059 0.000522 0.000286 21 H 0.000000 0.000000 0.000066 -0.000002 0.000259 0.000065 22 O -0.000011 0.000523 0.000321 -0.000028 0.000123 -0.004501 23 O 0.000524 -0.000011 -0.004493 0.000029 0.013073 0.000320 13 14 15 16 17 18 1 C 0.003492 -0.005861 -0.000126 -0.016886 -0.022831 -0.000062 2 C 0.001074 0.001687 -0.000126 -0.022838 -0.016902 -0.000062 3 C 0.001388 0.002385 0.000260 -0.006324 0.109664 0.000715 4 C -0.033820 -0.039431 0.000260 0.109650 -0.006324 0.000714 5 H -0.000199 -0.000050 0.000000 0.000631 -0.000074 0.000000 6 H 0.000017 -0.000001 0.000000 -0.000074 0.000631 0.000000 7 H -0.000156 -0.000112 -0.000038 0.001100 -0.008904 0.000009 8 H -0.000665 -0.000657 -0.000038 -0.008900 0.001099 0.000009 9 C -0.027675 -0.034061 -0.000448 -0.014422 -0.004125 0.000521 10 H 0.004406 -0.012447 -0.000014 0.000341 0.002064 0.000088 11 H -0.012412 0.004404 -0.000291 0.000553 -0.010502 -0.001802 12 C 0.352742 0.375818 -0.000449 -0.004116 -0.014419 0.000523 13 H 0.605951 -0.042570 -0.000292 -0.010513 0.000553 -0.001805 14 H -0.042570 0.602096 -0.000014 0.002064 0.000341 0.000088 15 C -0.000292 -0.000014 4.669065 -0.058175 -0.058176 0.360621 16 C -0.010513 0.002064 -0.058175 4.923716 0.490224 0.004888 17 C 0.000553 0.000341 -0.058176 0.490224 4.923715 0.004888 18 H -0.001805 0.000088 0.360621 0.004888 0.004888 0.665543 19 H 0.000522 -0.000059 0.005649 0.381030 -0.042178 -0.000394 20 H -0.000050 0.000003 0.005649 -0.042178 0.381033 -0.000394 21 H 0.000259 -0.000002 0.366226 0.003983 0.003982 -0.072753 22 O 0.013085 0.000029 0.255653 0.230650 -0.039178 -0.050945 23 O 0.000124 -0.000028 0.255656 -0.039176 0.230647 -0.050946 19 20 21 22 23 1 C -0.004214 0.002106 0.000006 0.000580 0.000474 2 C 0.002106 -0.004215 0.000006 0.000474 0.000580 3 C 0.001041 -0.018630 -0.000074 -0.000389 -0.010799 4 C -0.018622 0.001041 -0.000074 -0.010794 -0.000388 5 H 0.000298 0.000020 0.000000 -0.000014 0.000001 6 H 0.000020 0.000298 0.000000 0.000001 -0.000014 7 H -0.000034 -0.000381 0.000000 -0.000011 0.000524 8 H -0.000379 -0.000034 0.000000 0.000523 -0.000011 9 C 0.000286 0.000461 0.000066 0.000321 -0.004493 10 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 11 H -0.000050 0.000522 0.000259 0.000123 0.013073 12 C 0.000460 0.000286 0.000065 -0.004501 0.000320 13 H 0.000522 -0.000050 0.000259 0.013085 0.000124 14 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 15 C 0.005649 0.005649 0.366226 0.255653 0.255656 16 C 0.381030 -0.042178 0.003983 0.230650 -0.039176 17 C -0.042178 0.381033 0.003982 -0.039178 0.230647 18 H -0.000394 -0.000394 -0.072753 -0.050945 -0.050946 19 H 0.540692 -0.000192 0.000081 -0.036732 0.002500 20 H -0.000192 0.540700 0.000081 0.002500 -0.036733 21 H 0.000081 0.000081 0.618299 -0.035471 -0.035471 22 O -0.036732 0.002500 -0.035471 8.190559 -0.042486 23 O 0.002500 -0.036733 -0.035471 -0.042486 8.190571 Mulliken charges: 1 1 C -0.110655 2 C -0.110653 3 C -0.149476 4 C -0.149466 5 H 0.115828 6 H 0.115826 7 H 0.122808 8 H 0.122802 9 C -0.285518 10 H 0.146381 11 H 0.146533 12 C -0.285533 13 H 0.146544 14 H 0.146375 15 C 0.199147 16 C 0.074774 17 C 0.074772 18 H 0.140554 19 H 0.168163 20 H 0.168165 21 H 0.150534 22 O -0.473952 23 O -0.473955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026668 4 C -0.026664 9 C 0.007396 12 C 0.007387 15 C 0.490234 16 C 0.242938 17 C 0.242936 22 O -0.473952 23 O -0.473955 Electronic spatial extent (au): = 1462.8716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0619 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3316 YYY= -0.0011 ZZZ= -4.5899 XYY= -4.5857 XXY= 0.0010 XXZ= 2.3235 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3409 YYYY= -454.0203 ZZZZ= -400.8107 XXXY= 0.0009 XXXZ= 25.2456 YYYX= -0.0017 YYYZ= 0.0009 ZZZX= -1.4221 ZZZY= -0.0016 XXYY= -270.3049 XXZZ= -230.4589 YYZZ= -137.0171 XXYZ= 0.0017 YYXZ= 2.4752 ZZXY= -0.0007 N-N= 6.505341548320D+02 E-N=-2.466036828724D+03 KE= 4.958567436460D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026215 2 O -19.176831 29.026287 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884504 8 O -10.180370 15.882765 9 O -10.180194 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296508 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721687 16 O -0.733696 1.473753 17 O -0.728677 1.513930 18 O -0.643757 1.895236 19 O -0.614530 1.756546 20 O -0.603989 1.457197 21 O -0.584676 1.408521 22 O -0.532374 1.336083 23 O -0.511540 1.178830 24 O -0.494177 0.996027 25 O -0.470196 1.352492 26 O -0.446712 1.573914 27 O -0.443553 1.142935 28 O -0.441045 1.573842 29 O -0.405580 1.357446 30 O -0.397903 1.212975 31 O -0.389635 1.719136 32 O -0.384147 1.292302 33 O -0.373290 1.575115 34 O -0.355257 2.366617 35 O -0.348818 1.413663 36 O -0.328580 1.796926 37 O -0.319425 1.470134 38 O -0.317079 1.391307 39 O -0.286259 1.368462 40 O -0.198006 1.279521 41 O -0.185597 1.798744 42 V -0.006986 1.479528 43 V 0.010188 1.673711 44 V 0.083785 0.940064 45 V 0.112325 0.984492 46 V 0.119133 1.770333 47 V 0.122469 1.842710 48 V 0.123158 0.999991 49 V 0.135170 1.073440 50 V 0.144244 1.535417 51 V 0.145257 1.041202 52 V 0.163942 1.653363 53 V 0.171442 1.388386 54 V 0.177647 1.367796 55 V 0.192700 1.270982 56 V 0.197772 2.353352 57 V 0.203001 1.219663 58 V 0.228882 1.314442 59 V 0.236118 1.143575 60 V 0.242720 1.412623 61 V 0.249115 1.439823 62 V 0.304389 1.683473 63 V 0.313626 1.479592 64 V 0.326617 1.752275 65 V 0.370134 2.525661 66 V 0.432159 1.929586 67 V 0.473980 1.814294 68 V 0.477972 1.842656 69 V 0.491401 1.616029 70 V 0.508305 2.036362 71 V 0.523167 2.095540 72 V 0.546532 2.522589 73 V 0.547872 1.755762 74 V 0.548668 2.108127 75 V 0.568906 2.371558 76 V 0.579345 2.171906 77 V 0.607435 2.323826 78 V 0.613354 1.950979 79 V 0.618227 1.942452 80 V 0.636306 2.358904 81 V 0.663090 2.521670 82 V 0.678634 2.532036 83 V 0.712831 2.399498 84 V 0.722927 2.418493 85 V 0.740942 2.512549 86 V 0.751901 2.579580 87 V 0.775362 2.174573 88 V 0.795748 2.393707 89 V 0.798773 2.614822 90 V 0.810706 2.533050 91 V 0.828474 2.500809 92 V 0.842103 2.285781 93 V 0.854432 2.766060 94 V 0.864506 2.706410 95 V 0.880606 2.597083 96 V 0.884450 2.489209 97 V 0.885198 2.710968 98 V 0.887090 2.868318 99 V 0.898056 2.577246 100 V 0.913850 2.700567 101 V 0.937166 2.656038 102 V 0.940302 2.589404 103 V 0.951234 2.714935 104 V 1.007936 2.256276 105 V 1.014392 2.336294 106 V 1.022952 2.836213 107 V 1.027246 2.464942 108 V 1.092086 3.076121 109 V 1.099204 2.654227 110 V 1.114143 2.823524 111 V 1.149206 2.616004 112 V 1.151868 2.999910 113 V 1.189459 2.470871 114 V 1.204053 2.548148 115 V 1.251271 2.394759 116 V 1.264390 2.522641 117 V 1.367264 2.620165 118 V 1.370454 2.851761 119 V 1.398333 2.557557 120 V 1.427050 2.655196 121 V 1.432161 2.569738 122 V 1.438595 2.643804 123 V 1.475738 2.604532 124 V 1.492043 2.727375 125 V 1.526426 2.731802 126 V 1.585293 2.729115 127 V 1.639987 2.848140 128 V 1.661090 2.867839 129 V 1.720442 2.847364 130 V 1.723417 2.956422 131 V 1.758450 2.890036 132 V 1.770892 3.084048 133 V 1.794191 3.089683 134 V 1.860008 3.080342 135 V 1.877781 3.223058 136 V 1.885342 3.369067 137 V 1.908420 3.243937 138 V 1.935617 3.247703 139 V 1.958247 3.419440 140 V 1.976520 3.549604 141 V 1.978381 3.698927 142 V 1.981016 3.552137 143 V 2.000537 3.502444 144 V 2.019368 3.666438 145 V 2.041601 3.521317 146 V 2.088898 3.490914 147 V 2.120237 3.689757 148 V 2.140824 3.517921 149 V 2.160201 3.640591 150 V 2.230123 3.505985 151 V 2.254876 3.549643 152 V 2.262026 3.557637 153 V 2.279904 3.600184 154 V 2.291935 3.680195 155 V 2.309608 3.817514 156 V 2.318549 3.601912 157 V 2.371172 3.779159 158 V 2.401508 3.844969 159 V 2.434360 3.875093 160 V 2.448090 3.771412 161 V 2.451442 3.854174 162 V 2.484078 3.927509 163 V 2.522253 3.909257 164 V 2.545381 4.007336 165 V 2.598901 4.362543 166 V 2.627405 4.427869 167 V 2.645180 4.262199 168 V 2.675687 4.223220 169 V 2.692959 4.304455 170 V 2.694419 4.369064 171 V 2.736158 4.291619 172 V 2.765925 4.303045 173 V 2.803895 4.577663 174 V 2.866864 4.485889 175 V 2.879950 4.651917 176 V 2.944565 4.768119 177 V 3.105764 4.916562 178 V 3.131191 4.838730 179 V 4.006229 10.862486 180 V 4.105773 10.794564 181 V 4.127666 10.147714 182 V 4.252021 10.394633 183 V 4.268090 10.250212 184 V 4.362066 10.479354 185 V 4.370178 10.258843 186 V 4.448580 10.340583 187 V 4.489348 10.367748 188 V 4.649654 10.705343 189 V 4.874518 11.552605 Total kinetic energy from orbitals= 4.958567436460D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|SP3815|31-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.1182335539,0.7047806634,-0.6567515867|C,-2.118445243,-0.7029735 888,-0.6578994228|C,-1.1763580347,-1.3643871173,0.1151888346|C,-1.1759 414438,1.3646676846,0.1173979423|H,-2.6836272466,1.2459944081,-1.41293 41249|H,-2.6839816018,-1.2427829883,-1.4149791229|H,-1.0742384086,-2.4 444978163,0.0202889802|H,-1.0734981938,2.444897467,0.0242107891|C,-0.7 297773141,-0.7800796891,1.439857306|H,-1.419488895,-1.1433204749,2.214 3944373|H,0.2529846467,-1.1849846568,1.7052953342|C,-0.7293741515,0.77 80981507,1.4410676953|H,0.253667403,1.182095791,1.7068445907|H,-1.4186 694335,1.1405009834,2.2163660212|C,2.4313941115,-0.0008250055,0.335366 069|C,0.7401050149,0.6952213328,-0.9975436156|C,0.7398002469,-0.693998 5454,-0.9986380571|H,2.2636694072,-0.0016443709,1.42115514|H,0.4604397 356,1.3459393135,-1.8092490464|H,0.4598806751,-1.3432874957,-1.8113985 509|H,3.5081859664,-0.0008944381,0.1206126359|O,1.8234209227,1.1476946 171,-0.2479731969|O,1.8229103903,-1.1481452243,-0.2497790517||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.706e-009|RMSF=1.852e- 006|Dipole=0.111134,0.0000477,-0.1023088|Quadrupole=-1.0478538,-1.3270 635,2.3749174,-0.0018642,2.0471659,-0.0033361|PG=C01 [X(C9H12O2)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 22 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:21:47 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1182335539,0.7047806634,-0.6567515867 C,0,-2.118445243,-0.7029735888,-0.6578994228 C,0,-1.1763580347,-1.3643871173,0.1151888346 C,0,-1.1759414438,1.3646676846,0.1173979423 H,0,-2.6836272466,1.2459944081,-1.4129341249 H,0,-2.6839816018,-1.2427829883,-1.4149791229 H,0,-1.0742384086,-2.4444978163,0.0202889802 H,0,-1.0734981938,2.444897467,0.0242107891 C,0,-0.7297773141,-0.7800796891,1.439857306 H,0,-1.419488895,-1.1433204749,2.2143944373 H,0,0.2529846467,-1.1849846568,1.7052953342 C,0,-0.7293741515,0.7780981507,1.4410676953 H,0,0.253667403,1.182095791,1.7068445907 H,0,-1.4186694335,1.1405009834,2.2163660212 C,0,2.4313941115,-0.0008250055,0.335366069 C,0,0.7401050149,0.6952213328,-0.9975436156 C,0,0.7398002469,-0.6939985454,-0.9986380571 H,0,2.2636694072,-0.0016443709,1.42115514 H,0,0.4604397356,1.3459393135,-1.8092490464 H,0,0.4598806751,-1.3432874957,-1.8113985509 H,0,3.5081859664,-0.0008944381,0.1206126359 O,0,1.8234209227,1.1476946171,-0.2479731969 O,0,1.8229103903,-1.1481452243,-0.2497790517 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.3503 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.3501 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4536 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2862 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2226 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.2491 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9716 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 115.5326 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.6498 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 93.7265 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2217 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 120.2525 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 98.9689 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.533 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.655 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 93.7176 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.6837 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4937 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.731 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6694 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.279 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6645 calculate D2E/DX2 analytically ! ! A25 A(9,11,18) 123.508 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.73 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.4905 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.6873 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6653 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2795 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6688 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 123.5191 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0602 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.887 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8868 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7872 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3907 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 106.8153 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.4732 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 106.8885 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1132 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9921 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.278 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8173 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4753 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 106.8861 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1115 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9928 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2776 calculate D2E/DX2 analytically ! ! A51 A(11,18,13) 60.4759 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 104.5045 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 104.4972 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8827 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8824 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0008 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -166.1602 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 166.1625 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.6757 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -34.4279 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.2461 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.5862 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 159.4826 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -100.8433 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.6778 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 34.4329 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.2525 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.5892 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,9) -159.4785 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 100.8361 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,10) 87.9941 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,11) -157.5758 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,12) -32.6229 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,10) -66.8131 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,11) 47.6169 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 172.5698 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) -169.3621 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,11) -54.932 calculate D2E/DX2 analytically ! ! D25 D(17,3,9,12) 70.0209 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5243 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.9749 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 173.0795 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.4075 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) 49.9082 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) -65.0373 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -64.8994 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 166.6014 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) 51.6558 calculate D2E/DX2 analytically ! ! D35 D(1,4,12,9) 32.6034 calculate D2E/DX2 analytically ! ! D36 D(1,4,12,13) 157.5542 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,14) -88.0161 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -172.5828 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -47.632 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 66.7976 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -70.0325 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 54.9183 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 169.348 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -56.5209 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 71.979 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) -173.0755 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.4038 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -49.9039 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) 65.0417 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 64.9039 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -166.5962 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,22) -51.6506 calculate D2E/DX2 analytically ! ! D53 D(3,9,11,18) 101.4778 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,18) -142.8024 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,18) -24.0907 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,4) 0.0124 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -123.7438 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 119.716 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) -119.6869 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5569 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0167 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) 123.7729 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0168 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5234 calculate D2E/DX2 analytically ! ! D65 D(9,11,18,13) 26.0385 calculate D2E/DX2 analytically ! ! D66 D(9,11,18,15) -72.6262 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,18) -101.4963 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,18) 24.069 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,18) 142.7815 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,11) -26.0294 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,15) 72.6476 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) -148.6571 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.6566 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) 90.3228 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) 27.6365 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) -27.6368 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) -90.3231 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -110.4278 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 128.3881 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 9.068 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 110.4281 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -128.3877 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -9.0678 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,3) -0.001 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 101.1752 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,23) -115.1485 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.1736 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0026 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 143.679 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,3) 115.1477 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -143.6761 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0003 calculate D2E/DX2 analytically ! ! D93 D(4,16,22,15) 109.4377 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -5.6638 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -154.4547 calculate D2E/DX2 analytically ! ! D96 D(3,17,23,15) -109.4396 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 5.6634 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 154.4517 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 -2.118234 0.704781 -0.656752 2 6 0 -2.118445 -0.702974 -0.657899 3 6 0 -1.176358 -1.364387 0.115189 4 6 0 -1.175941 1.364668 0.117398 5 1 0 -2.683627 1.245994 -1.412934 6 1 0 -2.683982 -1.242783 -1.414979 7 1 0 -1.074238 -2.444498 0.020289 8 1 0 -1.073498 2.444897 0.024211 9 6 0 -0.729777 -0.780080 1.439857 10 1 0 -1.419489 -1.143320 2.214394 11 1 0 0.252985 -1.184985 1.705295 12 6 0 -0.729374 0.778098 1.441068 13 1 0 0.253667 1.182096 1.706845 14 1 0 -1.418669 1.140501 2.216366 15 6 0 2.431394 -0.000825 0.335366 16 6 0 0.740105 0.695221 -0.997544 17 6 0 0.739800 -0.693999 -0.998638 18 1 0 2.263669 -0.001644 1.421155 19 1 0 0.460440 1.345939 -1.809249 20 1 0 0.459881 -1.343287 -1.811399 21 1 0 3.508186 -0.000894 0.120613 22 8 0 1.823421 1.147695 -0.247973 23 8 0 1.822910 -1.148145 -0.249779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 1.386605 2.400946 2.729056 0.000000 5 H 1.088299 2.165175 3.379514 2.151538 0.000000 6 H 2.165175 1.088299 2.151541 3.379521 2.488778 7 H 3.386187 2.140844 1.089070 3.811760 4.273639 8 H 2.140838 3.386190 3.811759 1.089071 2.468860 9 C 2.920341 2.516928 1.515122 2.558887 4.007608 10 H 3.485284 2.988732 2.124770 3.278218 4.523758 11 H 3.843586 3.382411 2.145611 3.326255 4.925109 12 C 2.516973 2.920403 2.558905 1.515120 3.490467 13 H 3.382356 3.843490 3.326096 2.145566 4.285417 14 H 2.988988 3.485611 3.278433 2.124814 3.844875 15 C 4.709702 4.709631 3.863115 3.863282 5.547482 16 C 2.878599 3.200253 3.025391 2.315704 3.492541 17 C 3.200285 2.878498 2.315533 3.025510 3.956649 18 H 4.900796 4.900741 3.923825 3.923967 5.836472 19 H 2.896358 3.489169 3.705191 2.527857 3.170522 20 H 3.489193 2.896261 2.527738 3.705292 4.092041 21 H 5.723536 5.723458 4.878944 4.879121 6.499619 22 O 3.987469 4.373937 3.929518 3.029315 4.656209 23 O 4.373966 3.987358 3.029121 3.929651 5.233901 6 7 8 9 10 6 H 0.000000 7 H 2.468884 0.000000 8 H 4.273630 4.889397 0.000000 9 C 3.490430 2.214524 3.538739 0.000000 10 H 3.844631 2.574172 4.218047 1.098887 0.000000 11 H 4.285467 2.487396 4.214457 1.095548 1.748738 12 C 4.007674 3.538738 2.214526 1.558178 2.183150 13 H 4.924998 4.214260 2.487427 2.211013 2.909402 14 H 4.524127 4.218246 2.574129 2.183156 2.283822 15 C 5.547363 4.284889 4.285166 3.438044 4.434562 16 C 3.956575 3.766386 2.719284 3.205931 4.284930 17 C 3.492390 2.719043 3.766555 2.848390 3.897178 18 H 5.836380 4.367103 4.367346 3.093062 3.936789 19 H 4.091982 4.479940 2.631017 4.061190 5.091194 20 H 3.170350 2.630830 4.480073 3.507585 4.447362 21 H 6.499482 5.194216 5.194518 4.506425 5.474581 22 O 5.233829 4.623012 3.185743 3.617168 4.672095 23 O 4.656042 3.185426 4.623225 3.083271 4.072509 11 12 13 14 15 11 H 0.000000 12 C 2.211004 0.000000 13 H 2.367081 1.095547 0.000000 14 H 2.909210 1.098886 1.748729 0.000000 15 C 2.832739 3.437987 2.832446 4.434386 0.000000 16 C 3.328333 2.848344 2.790588 3.897152 2.263092 17 C 2.790934 3.205886 3.328016 4.284931 2.263083 18 H 2.350294 3.093009 2.350099 3.936556 1.098667 19 H 4.335970 3.507515 3.525977 4.447340 3.209020 20 H 3.526330 4.061175 4.335680 5.091271 3.208998 21 H 3.809150 4.506367 3.808870 5.474383 1.097998 22 O 3.423875 3.083216 2.507314 4.072367 1.424434 23 O 2.507656 3.617117 3.423583 4.672003 1.424427 16 17 18 19 20 16 C 0.000000 17 C 1.389220 0.000000 18 H 2.942274 2.942266 0.000000 19 H 1.077271 2.212799 3.937401 0.000000 20 H 2.212782 1.077270 3.937393 2.689228 0.000000 21 H 3.065473 3.065465 1.800065 3.850595 3.850565 22 O 1.392897 2.264854 2.073834 2.081970 3.241687 23 O 2.264866 1.392899 2.073826 3.241717 2.081967 21 22 23 21 H 0.000000 22 O 2.072087 0.000000 23 O 2.072083 2.295841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109689 0.703754 -0.726718 2 6 0 -2.109586 -0.704000 -0.726624 3 6 0 -1.193938 -1.364521 0.078337 4 6 0 -1.194131 1.364535 0.078140 5 1 0 -2.649403 1.244175 -1.501991 6 1 0 -2.649200 -1.244603 -1.501841 7 1 0 -1.088469 -2.444692 -0.012112 8 1 0 -1.088820 2.444705 -0.012502 9 6 0 -0.792335 -0.778948 1.416775 10 1 0 -1.507668 -1.141664 2.167968 11 1 0 0.181010 -1.183398 1.715517 12 6 0 -0.792279 0.779230 1.416617 13 1 0 0.181176 1.183683 1.714990 14 1 0 -1.507363 1.142159 2.167941 15 6 0 2.404085 0.000049 0.418676 16 6 0 0.758506 0.694541 -0.971050 17 6 0 0.758511 -0.694679 -0.970923 18 1 0 2.199891 0.000146 1.498201 19 1 0 0.506207 1.344482 -1.792290 20 1 0 0.506248 -1.344746 -1.792073 21 1 0 3.487499 0.000034 0.240306 22 8 0 1.815876 1.147918 -0.185825 23 8 0 1.815877 -1.147923 -0.185612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100616 1.0127465 0.9486871 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986734924384 1.329903202725 -1.373297402591 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986734924384 1.329903202725 -1.373297402591 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986734924384 1.329903202725 -1.373297402591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986734924384 1.329903202725 -1.373297402591 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986540129421 -1.330367697693 -1.373120658559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986540129421 -1.330367697693 -1.373120658559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986540129421 -1.330367697693 -1.373120658559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986540129421 -1.330367697693 -1.373120658559 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256216459348 -2.578571042313 0.148036053395 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256216459348 -2.578571042313 0.148036053395 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256216459348 -2.578571042313 0.148036053395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256216459348 -2.578571042313 0.148036053395 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.256581329217 2.578596858251 0.147663458624 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.256581329217 2.578596858251 0.147663458624 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.256581329217 2.578596858251 0.147663458624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.256581329217 2.578596858251 0.147663458624 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006646116165 2.351150789662 -2.838351552150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006646116165 2.351150789662 -2.838351552150 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006263168051 -2.351958506415 -2.838067530767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006263168051 -2.351958506415 -2.838067530767 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.056908318564 -4.619797731609 -0.022888907112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.056908318564 -4.619797731609 -0.022888907112 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.057571348399 4.619823334228 -0.023624919091 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.057571348399 4.619823334228 -0.023624919091 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497296619013 -1.471998810081 2.677316785456 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.497296619013 -1.471998810081 2.677316785456 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.497296619013 -1.471998810081 2.677316785456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497296619013 -1.471998810081 2.677316785456 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.849079320921 -2.157431422883 4.096865391741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.849079320921 -2.157431422883 4.096865391741 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.342058789446 -2.236297599552 3.241856901210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.342058789446 -2.236297599552 3.241856901210 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497189497613 1.472531543365 2.677018398481 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.497189497613 1.472531543365 2.677018398481 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.497189497613 1.472531543365 2.677018398481 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497189497613 1.472531543365 2.677018398481 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342372713231 2.236837203694 3.240861345281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.342372713231 2.236837203694 3.240861345281 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848503238355 2.158367516940 4.096815629765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.848503238355 2.158367516940 4.096815629765 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543062931613 0.000092088965 0.791182094067 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.543062931613 0.000092088965 0.791182094067 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.543062931613 0.000092088965 0.791182094067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543062931613 0.000092088965 0.791182094067 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433369447789 1.312492036469 -1.835019363110 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.433369447789 1.312492036469 -1.835019363110 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.433369447789 1.312492036469 -1.835019363110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433369447789 1.312492036469 -1.835019363110 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433378184203 -1.312753938402 -1.834778744839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.433378184203 -1.312753938402 -1.834778744839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.433378184203 -1.312753938402 -1.834778744839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433378184203 -1.312753938402 -1.834778744839 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.157190997800 0.000276336514 2.831189110159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.157190997800 0.000276336514 2.831189110159 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956593272437 2.540702212496 -3.386937147468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956593272437 2.540702212496 -3.386937147468 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956670517708 -2.541201682335 -3.386527764054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.956670517708 -2.541201682335 -3.386527764054 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.590417098016 0.000063491161 0.454112691366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.590417098016 0.000063491161 0.454112691366 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431509264122 2.169250026125 -0.351157964930 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431509264122 2.169250026125 -0.351157964930 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431509264122 2.169250026125 -0.351157964930 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431509264122 2.169250026125 -0.351157964930 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431510547648 -2.169259949827 -0.350755406872 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431510547648 -2.169259949827 -0.350755406872 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431510547648 -2.169259949827 -0.350755406872 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431510547648 -2.169259949827 -0.350755406872 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5341548320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 2\SP3815_EXO_TM_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-13 9.64D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37045 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29194 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80390 2.86686 2.87995 2.94457 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 8 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00081 -0.00084 0.00019 0.00040 0.00110 22 3PX 0.00033 -0.00032 0.00024 -0.00002 0.00054 23 3PY 0.00027 0.00001 0.00025 -0.00017 0.00035 24 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 30 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00081 0.00082 -0.00079 0.00149 -0.00369 37 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00076 38 3PY -0.00038 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 47 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 48 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 49 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 50 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 51 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 52 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 53 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 54 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 55 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 57 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 59 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 60 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 66 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 67 8 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 68 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 69 9 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 71 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 72 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 73 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 74 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 75 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 76 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 77 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 78 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 83 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 84 10 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 85 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 86 11 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 87 2S 0.00017 -0.00041 0.00010 -0.00027 0.00023 88 12 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 89 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 90 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 91 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 92 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 93 3S -0.00022 0.00044 0.00051 -0.00023 0.00029 94 3PX 0.00008 0.00009 0.00002 0.00054 0.00141 95 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 96 3PZ 0.00045 -0.00008 -0.00041 -0.00027 -0.00056 97 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 98 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 101 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 102 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 103 13 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 104 2S -0.00040 -0.00019 0.00010 -0.00027 -0.00023 105 14 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 106 2S -0.00012 0.00001 0.00012 0.00049 0.00083 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00013 0.00033 0.04864 -0.00058 0.00000 109 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 110 2PY 0.00039 -0.00015 0.00000 0.00000 -0.00008 111 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 112 3S -0.00102 -0.00267 -0.01350 0.00274 0.00000 113 3PX 0.00015 0.00040 0.00060 -0.00136 0.00000 114 3PY -0.00106 0.00041 0.00000 0.00000 -0.00025 115 3PZ 0.00021 0.00054 -0.00001 -0.00099 0.00000 116 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00014 0.00036 -0.00875 0.00003 0.00000 118 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 119 4XY -0.00012 0.00005 0.00000 0.00000 -0.00002 120 4XZ 0.00003 0.00009 0.00006 0.00025 0.00000 121 4YZ -0.00015 0.00006 0.00000 0.00000 -0.00003 122 16 C 1S 0.00001 0.00000 -0.00012 0.70087 0.70353 123 2S 0.00025 0.00018 -0.00038 0.03454 0.03566 124 2PX 0.00026 0.00007 0.00006 0.00041 0.00036 125 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 126 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 127 3S -0.00216 -0.00066 0.00089 -0.00713 -0.01900 128 3PX -0.00110 -0.00006 0.00066 0.00005 -0.00024 129 3PY -0.00056 -0.00031 -0.00057 -0.00048 0.00480 130 3PZ -0.00097 0.00004 0.00080 -0.00080 -0.00265 131 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00612 132 4YY 0.00014 -0.00006 -0.00003 -0.00644 -0.00591 133 4ZZ 0.00006 -0.00001 -0.00003 -0.00634 -0.00605 134 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 135 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 136 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 137 17 C 1S -0.00001 0.00001 -0.00012 0.70319 -0.70121 138 2S -0.00007 0.00030 -0.00038 0.03466 -0.03555 139 2PX -0.00014 0.00022 0.00006 0.00041 -0.00036 140 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 141 2PZ -0.00011 0.00017 0.00002 0.00060 -0.00067 142 3S 0.00116 -0.00194 0.00089 -0.00719 0.01898 143 3PX 0.00078 -0.00078 0.00066 0.00005 0.00024 144 3PY -0.00021 0.00061 0.00057 0.00047 0.00480 145 3PZ 0.00074 -0.00062 0.00080 -0.00081 0.00264 146 4XX -0.00008 0.00009 0.00007 -0.00640 0.00610 147 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 148 4ZZ -0.00006 0.00004 -0.00003 -0.00636 0.00603 149 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 150 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 151 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 152 18 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 154 19 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 155 2S -0.00002 0.00012 0.00039 0.00139 0.00070 156 20 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 157 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 158 21 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 159 2S 0.00005 0.00012 0.00240 0.00015 0.00000 160 22 O 1S 0.90659 0.40442 -0.00007 -0.00003 -0.00014 161 2S 0.02347 0.01054 0.00001 0.00009 -0.00035 162 2PX -0.00024 -0.00011 -0.00009 0.00008 0.00006 163 2PY -0.00081 -0.00034 0.00000 -0.00004 0.00003 164 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 165 3S 0.01213 0.00520 0.00114 0.00000 0.00352 166 3PX 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-0.043944 -0.051752 0.367131 3 C -0.043944 0.553406 4.999285 -0.022711 0.006077 -0.052128 4 C 0.553434 -0.043944 -0.022711 4.999250 -0.052126 0.006077 5 H 0.367130 -0.051752 0.006077 -0.052126 0.624219 -0.007408 6 H -0.051750 0.367131 -0.052128 0.006077 -0.007408 0.624219 7 H 0.007379 -0.042416 0.361914 0.000137 -0.000145 -0.007995 8 H -0.042415 0.007379 0.000137 0.361913 -0.007995 -0.000145 9 C -0.031229 -0.023518 0.374474 -0.033026 -0.000156 0.005698 10 H 0.001689 -0.005865 -0.039438 0.002383 -0.000001 -0.000050 11 H 0.001073 0.003493 -0.033812 0.001390 0.000017 -0.000199 12 C -0.023519 -0.031232 -0.033021 0.374478 0.005698 -0.000156 13 H 0.003492 0.001074 0.001388 -0.033820 -0.000199 0.000017 14 H -0.005861 0.001687 0.002385 -0.039431 -0.000050 -0.000001 15 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 16 C -0.016886 -0.022838 -0.006324 0.109650 0.000631 -0.000074 17 C -0.022831 -0.016902 0.109664 -0.006325 -0.000074 0.000631 18 H -0.000062 -0.000062 0.000715 0.000714 0.000000 0.000000 19 H -0.004214 0.002106 0.001041 -0.018622 0.000298 0.000020 20 H 0.002106 -0.004215 -0.018630 0.001041 0.000020 0.000298 21 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 22 O 0.000580 0.000474 -0.000389 -0.010794 -0.000014 0.000001 23 O 0.000474 0.000580 -0.010799 -0.000388 0.000001 -0.000014 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.031229 0.001689 0.001073 -0.023519 2 C -0.042416 0.007379 -0.023518 -0.005865 0.003493 -0.031232 3 C 0.361914 0.000137 0.374474 -0.039438 -0.033812 -0.033021 4 C 0.000137 0.361913 -0.033026 0.002383 0.001390 0.374478 5 H -0.000145 -0.007995 -0.000156 -0.000001 0.000017 0.005698 6 H -0.007995 -0.000145 0.005698 -0.000050 -0.000199 -0.000156 7 H 0.613632 -0.000004 -0.051199 -0.000656 -0.000667 0.005215 8 H -0.000004 0.613634 0.005215 -0.000112 -0.000156 -0.051200 9 C -0.051199 0.005215 5.060580 0.375820 0.352751 0.333678 10 H -0.000656 -0.000112 0.375820 0.602093 -0.042567 -0.034060 11 H -0.000667 -0.000156 0.352751 -0.042567 0.605941 -0.027676 12 C 0.005215 -0.051200 0.333678 -0.034060 -0.027676 5.060596 13 H -0.000156 -0.000665 -0.027675 0.004406 -0.012412 0.352742 14 H -0.000112 -0.000657 -0.034061 -0.012447 0.004404 0.375818 15 C -0.000038 -0.000038 -0.000448 -0.000014 -0.000291 -0.000449 16 C 0.001100 -0.008900 -0.014422 0.000341 0.000553 -0.004116 17 C -0.008904 0.001099 -0.004125 0.002064 -0.010502 -0.014419 18 H 0.000009 0.000009 0.000521 0.000088 -0.001802 0.000523 19 H -0.000034 -0.000379 0.000286 0.000003 -0.000050 0.000460 20 H -0.000381 -0.000034 0.000461 -0.000059 0.000522 0.000286 21 H 0.000000 0.000000 0.000066 -0.000002 0.000259 0.000065 22 O -0.000011 0.000523 0.000321 -0.000028 0.000123 -0.004501 23 O 0.000524 -0.000011 -0.004493 0.000029 0.013073 0.000320 13 14 15 16 17 18 1 C 0.003492 -0.005861 -0.000126 -0.016886 -0.022831 -0.000062 2 C 0.001074 0.001687 -0.000126 -0.022838 -0.016902 -0.000062 3 C 0.001388 0.002385 0.000260 -0.006324 0.109664 0.000715 4 C -0.033820 -0.039431 0.000260 0.109650 -0.006325 0.000714 5 H -0.000199 -0.000050 0.000000 0.000631 -0.000074 0.000000 6 H 0.000017 -0.000001 0.000000 -0.000074 0.000631 0.000000 7 H -0.000156 -0.000112 -0.000038 0.001100 -0.008904 0.000009 8 H -0.000665 -0.000657 -0.000038 -0.008900 0.001099 0.000009 9 C -0.027675 -0.034061 -0.000448 -0.014422 -0.004125 0.000521 10 H 0.004406 -0.012447 -0.000014 0.000341 0.002064 0.000088 11 H -0.012412 0.004404 -0.000291 0.000553 -0.010502 -0.001802 12 C 0.352742 0.375818 -0.000449 -0.004116 -0.014419 0.000523 13 H 0.605951 -0.042570 -0.000292 -0.010513 0.000553 -0.001805 14 H -0.042570 0.602096 -0.000014 0.002064 0.000341 0.000088 15 C -0.000292 -0.000014 4.669065 -0.058175 -0.058176 0.360621 16 C -0.010513 0.002064 -0.058175 4.923719 0.490224 0.004888 17 C 0.000553 0.000341 -0.058176 0.490224 4.923714 0.004888 18 H -0.001805 0.000088 0.360621 0.004888 0.004888 0.665543 19 H 0.000522 -0.000059 0.005649 0.381030 -0.042178 -0.000394 20 H -0.000050 0.000003 0.005649 -0.042178 0.381033 -0.000394 21 H 0.000259 -0.000002 0.366226 0.003983 0.003982 -0.072753 22 O 0.013085 0.000029 0.255653 0.230650 -0.039178 -0.050945 23 O 0.000124 -0.000028 0.255657 -0.039176 0.230647 -0.050946 19 20 21 22 23 1 C -0.004214 0.002106 0.000006 0.000580 0.000474 2 C 0.002106 -0.004215 0.000006 0.000474 0.000580 3 C 0.001041 -0.018630 -0.000074 -0.000389 -0.010799 4 C -0.018622 0.001041 -0.000074 -0.010794 -0.000388 5 H 0.000298 0.000020 0.000000 -0.000014 0.000001 6 H 0.000020 0.000298 0.000000 0.000001 -0.000014 7 H -0.000034 -0.000381 0.000000 -0.000011 0.000524 8 H -0.000379 -0.000034 0.000000 0.000523 -0.000011 9 C 0.000286 0.000461 0.000066 0.000321 -0.004493 10 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 11 H -0.000050 0.000522 0.000259 0.000123 0.013073 12 C 0.000460 0.000286 0.000065 -0.004501 0.000320 13 H 0.000522 -0.000050 0.000259 0.013085 0.000124 14 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 15 C 0.005649 0.005649 0.366226 0.255653 0.255657 16 C 0.381030 -0.042178 0.003983 0.230650 -0.039176 17 C -0.042178 0.381033 0.003982 -0.039178 0.230647 18 H -0.000394 -0.000394 -0.072753 -0.050945 -0.050946 19 H 0.540692 -0.000192 0.000081 -0.036732 0.002500 20 H -0.000192 0.540700 0.000081 0.002500 -0.036733 21 H 0.000081 0.000081 0.618299 -0.035471 -0.035471 22 O -0.036732 0.002500 -0.035471 8.190560 -0.042486 23 O 0.002500 -0.036733 -0.035471 -0.042486 8.190570 Mulliken charges: 1 1 C -0.110654 2 C -0.110652 3 C -0.149477 4 C -0.149466 5 H 0.115827 6 H 0.115826 7 H 0.122808 8 H 0.122802 9 C -0.285518 10 H 0.146381 11 H 0.146533 12 C -0.285533 13 H 0.146544 14 H 0.146375 15 C 0.199147 16 C 0.074772 17 C 0.074773 18 H 0.140554 19 H 0.168164 20 H 0.168164 21 H 0.150534 22 O -0.473952 23 O -0.473954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026669 4 C -0.026664 9 C 0.007396 12 C 0.007387 15 C 0.490234 16 C 0.242936 17 C 0.242938 22 O -0.473952 23 O -0.473954 APT charges: 1 1 C -0.099152 2 C -0.099224 3 C 0.123533 4 C 0.123495 5 H 0.001911 6 H 0.001912 7 H -0.027087 8 H -0.027094 9 C 0.068948 10 H -0.041896 11 H -0.021302 12 C 0.068939 13 H -0.021292 14 H -0.041896 15 C 0.788431 16 C 0.345741 17 C 0.345731 18 H -0.070691 19 H 0.008171 20 H 0.008167 21 H -0.078345 22 O -0.678525 23 O -0.678477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097241 2 C -0.097312 3 C 0.096447 4 C 0.096401 9 C 0.005750 12 C 0.005751 15 C 0.639396 16 C 0.353913 17 C 0.353898 22 O -0.678525 23 O -0.678477 Electronic spatial extent (au): = 1462.8716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0619 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7850 ZZ= 3.3745 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3316 YYY= -0.0011 ZZZ= -4.5899 XYY= -4.5857 XXY= 0.0010 XXZ= 2.3235 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3407 YYYY= -454.0204 ZZZZ= -400.8107 XXXY= 0.0008 XXXZ= 25.2456 YYYX= -0.0017 YYYZ= 0.0009 ZZZX= -1.4222 ZZZY= -0.0016 XXYY= -270.3049 XXZZ= -230.4589 YYZZ= -137.0171 XXYZ= 0.0017 YYXZ= 2.4752 ZZXY= -0.0007 N-N= 6.505341548320D+02 E-N=-2.466036830028D+03 KE= 4.958567428612D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176830 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890005 7 O -10.186414 15.884509 8 O -10.180370 15.882765 9 O -10.180193 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885789 12 O -1.107171 2.296508 13 O -1.013196 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721687 16 O -0.733696 1.473753 17 O -0.728677 1.513930 18 O -0.643757 1.895236 19 O -0.614530 1.756546 20 O -0.603989 1.457197 21 O -0.584676 1.408521 22 O -0.532374 1.336083 23 O -0.511540 1.178830 24 O -0.494177 0.996026 25 O -0.470196 1.352492 26 O -0.446712 1.573914 27 O -0.443553 1.142940 28 O -0.441045 1.573837 29 O -0.405580 1.357446 30 O -0.397903 1.212975 31 O -0.389635 1.719141 32 O -0.384147 1.292298 33 O -0.373290 1.575116 34 O -0.355257 2.366617 35 O -0.348818 1.413663 36 O -0.328580 1.796927 37 O -0.319425 1.470132 38 O -0.317079 1.391307 39 O -0.286259 1.368462 40 O -0.198006 1.279521 41 O -0.185597 1.798744 42 V -0.006986 1.479528 43 V 0.010188 1.673711 44 V 0.083785 0.940065 45 V 0.112325 0.984493 46 V 0.119133 1.770334 47 V 0.122469 1.842708 48 V 0.123158 0.999990 49 V 0.135170 1.073440 50 V 0.144244 1.535419 51 V 0.145257 1.041202 52 V 0.163942 1.653361 53 V 0.171442 1.388386 54 V 0.177647 1.367796 55 V 0.192700 1.270982 56 V 0.197772 2.353352 57 V 0.203001 1.219662 58 V 0.228882 1.314442 59 V 0.236118 1.143575 60 V 0.242720 1.412623 61 V 0.249115 1.439823 62 V 0.304389 1.683473 63 V 0.313626 1.479592 64 V 0.326617 1.752275 65 V 0.370134 2.525662 66 V 0.432159 1.929585 67 V 0.473980 1.814294 68 V 0.477972 1.842655 69 V 0.491401 1.616029 70 V 0.508305 2.036363 71 V 0.523167 2.095541 72 V 0.546532 2.522589 73 V 0.547872 1.755761 74 V 0.548668 2.108126 75 V 0.568906 2.371559 76 V 0.579345 2.171906 77 V 0.607435 2.323826 78 V 0.613354 1.950979 79 V 0.618227 1.942452 80 V 0.636306 2.358903 81 V 0.663090 2.521670 82 V 0.678634 2.532037 83 V 0.712831 2.399498 84 V 0.722927 2.418493 85 V 0.740942 2.512549 86 V 0.751901 2.579580 87 V 0.775362 2.174573 88 V 0.795748 2.393708 89 V 0.798773 2.614822 90 V 0.810706 2.533050 91 V 0.828474 2.500809 92 V 0.842103 2.285781 93 V 0.854432 2.766060 94 V 0.864506 2.706410 95 V 0.880606 2.597082 96 V 0.884450 2.489209 97 V 0.885198 2.710967 98 V 0.887090 2.868320 99 V 0.898056 2.577246 100 V 0.913850 2.700567 101 V 0.937166 2.656038 102 V 0.940302 2.589404 103 V 0.951234 2.714935 104 V 1.007936 2.256276 105 V 1.014392 2.336294 106 V 1.022952 2.836213 107 V 1.027246 2.464942 108 V 1.092086 3.076120 109 V 1.099204 2.654227 110 V 1.114142 2.823523 111 V 1.149206 2.616004 112 V 1.151868 2.999910 113 V 1.189459 2.470871 114 V 1.204053 2.548148 115 V 1.251271 2.394759 116 V 1.264390 2.522641 117 V 1.367264 2.620165 118 V 1.370454 2.851761 119 V 1.398333 2.557557 120 V 1.427050 2.655195 121 V 1.432161 2.569738 122 V 1.438595 2.643804 123 V 1.475738 2.604532 124 V 1.492043 2.727375 125 V 1.526426 2.731801 126 V 1.585293 2.729115 127 V 1.639987 2.848140 128 V 1.661090 2.867839 129 V 1.720442 2.847364 130 V 1.723417 2.956422 131 V 1.758450 2.890036 132 V 1.770892 3.084048 133 V 1.794191 3.089683 134 V 1.860008 3.080342 135 V 1.877781 3.223059 136 V 1.885342 3.369067 137 V 1.908421 3.243937 138 V 1.935617 3.247703 139 V 1.958247 3.419440 140 V 1.976520 3.549605 141 V 1.978381 3.698932 142 V 1.981016 3.552131 143 V 2.000537 3.502444 144 V 2.019368 3.666439 145 V 2.041601 3.521317 146 V 2.088898 3.490913 147 V 2.120237 3.689757 148 V 2.140824 3.517921 149 V 2.160201 3.640591 150 V 2.230123 3.505985 151 V 2.254876 3.549643 152 V 2.262026 3.557637 153 V 2.279904 3.600184 154 V 2.291935 3.680195 155 V 2.309608 3.817513 156 V 2.318549 3.601912 157 V 2.371172 3.779159 158 V 2.401508 3.844969 159 V 2.434360 3.875093 160 V 2.448090 3.771411 161 V 2.451442 3.854174 162 V 2.484078 3.927509 163 V 2.522253 3.909256 164 V 2.545381 4.007336 165 V 2.598901 4.362543 166 V 2.627405 4.427869 167 V 2.645180 4.262199 168 V 2.675687 4.223220 169 V 2.692959 4.304455 170 V 2.694419 4.369065 171 V 2.736158 4.291618 172 V 2.765925 4.303045 173 V 2.803895 4.577663 174 V 2.866864 4.485889 175 V 2.879950 4.651917 176 V 2.944565 4.768119 177 V 3.105764 4.916562 178 V 3.131191 4.838730 179 V 4.006229 10.862486 180 V 4.105773 10.794564 181 V 4.127666 10.147714 182 V 4.252021 10.394633 183 V 4.268090 10.250212 184 V 4.362066 10.479354 185 V 4.370178 10.258842 186 V 4.448580 10.340583 187 V 4.489348 10.367748 188 V 4.649654 10.705343 189 V 4.874518 11.552605 Total kinetic energy from orbitals= 4.958567428612D+02 Exact polarizability: 121.187 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 0.003 180.117 8.212 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8161 -6.6255 -0.0007 0.0007 0.0009 1.1463 Low frequencies --- 12.4679 98.5271 123.3071 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6019135 5.1133404 9.0079827 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8160 98.5223 123.3037 Red. masses -- 6.9481 4.2689 2.4724 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4122 0.0098 10.1060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 4 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 5 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 6 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 7 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 8 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 10 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 11 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 12 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 14 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 19 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 20 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1405 173.0568 200.0952 Red. masses -- 4.5148 4.0364 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4428 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 5 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 6 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 7 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 8 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 9 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 10 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 11 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 12 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 23 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.2549 278.3697 369.6598 Red. masses -- 6.9578 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 5 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8259 539.4774 592.9158 Red. masses -- 4.7174 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8388 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 2 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 4 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 5 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 6 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 7 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 8 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 9 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 10 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 11 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 12 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 13 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 14 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 19 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 20 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 21 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 23 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.6407 707.3953 745.7568 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5979 1.8724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 4 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 5 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 6 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 7 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 8 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 9 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 10 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 11 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 12 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 14 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 18 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 19 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 20 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 22 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8966 811.9930 834.9222 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7270 0.0033 19.2693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 5 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 6 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 7 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 8 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 9 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 10 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 11 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.02 -0.05 12 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 14 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 20 1 0.36 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 23 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1785 855.6472 875.8252 Red. masses -- 2.2466 1.4309 3.2616 Frc consts -- 0.9344 0.6172 1.4741 IR Inten -- 0.0201 0.2014 20.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 3 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 5 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 6 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 7 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 8 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 9 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 10 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 11 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 12 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 13 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8029 948.6871 961.8722 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6111 48.4168 1.5858 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 5 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 6 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 7 1 0.05 -0.11 -0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 8 1 -0.05 -0.11 0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 9 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 10 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 13 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 23 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.4955 1007.0793 1012.0947 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2343 1.0622 IR Inten -- 12.9735 19.6756 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 5 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 6 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 7 1 0.13 0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 8 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 9 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 10 1 0.06 -0.07 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 11 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 12 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 13 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 14 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 19 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 20 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 21 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2364 1053.6329 1071.1454 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1915 5.9465 96.9399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 2 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 5 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 6 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 7 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 8 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 9 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 10 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 11 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 12 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 15 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 19 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 20 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 21 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 22 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 23 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3088 1111.4541 1158.1957 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2302 1.2541 1.1721 IR Inten -- 0.6400 0.6254 6.9886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 5 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 6 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 7 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 8 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 9 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 10 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 11 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 12 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 13 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 14 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 19 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 20 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 21 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 22 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 23 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5446 1184.7849 1206.1972 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0142 0.0017 208.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 4 6 -0.02 0.00 -0.01 0.04 0.04 0.05 0.01 0.01 0.00 5 1 0.17 0.38 0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 6 1 0.17 -0.38 0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 7 1 -0.18 0.02 -0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 8 1 -0.18 -0.02 -0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 9 6 0.01 0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 10 1 -0.02 -0.03 -0.05 0.01 0.10 0.05 0.07 0.27 0.20 11 1 0.06 0.28 0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 12 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 13 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 14 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 0.05 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 19 1 0.00 -0.03 -0.05 0.00 0.00 0.01 0.31 0.31 0.18 20 1 0.00 0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 21 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 0.09 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1280 1236.3039 1298.8960 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0631 1.0852 IR Inten -- 0.0165 22.3034 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 5 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 6 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 7 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 8 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 10 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 11 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 13 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 23 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2827 1318.7121 1371.3561 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 5 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 6 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 7 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 8 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 9 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 10 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 11 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 12 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 14 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 22 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4394 1453.8217 1464.5518 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0512 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 5 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 7 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 8 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 9 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 11 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 12 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 13 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 14 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 15 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 19 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 21 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 23 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8118 1521.1462 1540.2824 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0262 1.3328 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 2 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 5 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 6 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 7 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 8 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 10 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 11 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 12 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 13 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 14 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 19 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5862 1583.0485 1601.7138 Red. masses -- 2.9910 1.0960 3.6475 Frc consts -- 4.2864 1.6183 5.5133 IR Inten -- 8.0772 7.1247 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 5 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 6 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 7 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 8 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 9 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 10 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 11 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 12 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 13 1 -0.14 0.07 0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 14 1 0.28 0.09 0.22 0.04 0.03 0.03 0.11 0.07 0.09 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4171 3020.9130 3036.3398 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5770 106.6588 72.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 10 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 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 55 56 57 A A A Frequencies -- 3061.2105 3069.1088 3087.3776 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5118 7.6579 35.9191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 10 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 11 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 13 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 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 -- 3153.4885 3159.2497 3171.8831 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9200 5.7971 49.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 6 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 7 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 8 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3185.8073 3290.9064 3307.6450 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7692 0.0857 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.43 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.860211782.026611902.35672 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00002 Z -0.01599 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.5 (Joules/Mol) 121.69921 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.41 194.44 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.98 1126.41 1168.28 1201.27 1208.83 1231.08 1260.12 1330.58 1364.95 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.22 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.51 4341.38 4346.41 4368.61 4404.39 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429378D-73 -73.367160 -168.934130 Total V=0 0.690039D+16 15.838873 36.470354 Vib (Bot) 0.909132D-87 -87.041373 -200.420168 Vib (Bot) 1 0.208365D+01 0.318824 0.734120 Vib (Bot) 2 0.165607D+01 0.219078 0.504446 Vib (Bot) 3 0.150656D+01 0.177988 0.409832 Vib (Bot) 4 0.116334D+01 0.065705 0.151292 Vib (Bot) 5 0.996466D+00 -0.001537 -0.003540 Vib (Bot) 6 0.801204D+00 -0.096257 -0.221640 Vib (Bot) 7 0.691264D+00 -0.160356 -0.369234 Vib (Bot) 8 0.492619D+00 -0.307489 -0.708020 Vib (Bot) 9 0.321386D+00 -0.492973 -1.135112 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371710 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146104D+03 2.164661 4.984316 Vib (V=0) 1 0.264280D+01 0.422064 0.971839 Vib (V=0) 2 0.222990D+01 0.348286 0.801957 Vib (V=0) 3 0.208737D+01 0.319599 0.735904 Vib (V=0) 4 0.176624D+01 0.247049 0.568851 Vib (V=0) 5 0.161487D+01 0.208139 0.479257 Vib (V=0) 6 0.144442D+01 0.159693 0.367707 Vib (V=0) 7 0.135314D+01 0.131342 0.302427 Vib (V=0) 8 0.120191D+01 0.079871 0.183909 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640668D+06 5.806633 13.370267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003065 0.000001653 0.000004176 2 6 -0.000003201 0.000000314 -0.000001185 3 6 0.000003551 -0.000000356 0.000001063 4 6 -0.000002498 -0.000003069 -0.000000966 5 1 0.000000637 -0.000000075 -0.000000487 6 1 0.000000505 0.000000266 -0.000000175 7 1 -0.000001052 -0.000000121 -0.000001185 8 1 0.000001156 -0.000000280 -0.000001426 9 6 -0.000000216 0.000000049 0.000003319 10 1 0.000001191 -0.000000238 0.000001101 11 1 -0.000000580 -0.000000803 -0.000002079 12 6 0.000000406 0.000000845 -0.000000824 13 1 0.000000179 0.000000696 0.000001699 14 1 -0.000001078 0.000000340 -0.000000190 15 6 0.000004208 0.000000977 0.000001258 16 6 0.000001132 0.000000805 -0.000002447 17 6 -0.000007058 -0.000002142 0.000000258 18 1 -0.000000212 0.000000477 -0.000000613 19 1 -0.000001355 -0.000000482 0.000000671 20 1 -0.000000761 -0.000000575 -0.000000438 21 1 -0.000000266 0.000000462 -0.000000176 22 8 0.000000802 0.000004896 0.000001099 23 8 0.000001448 -0.000003641 -0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007058 RMS 0.000001859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004358 RMS 0.000000810 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56541 -0.56535 0.16959 -0.16958 -0.14496 D95 D85 D87 R23 D12 1 0.14494 0.11839 -0.11837 0.11436 0.11054 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007502 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37572 0.00000 0.00000 0.00017 0.00017 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37605 0.00000 0.00000 -0.00014 -0.00014 4.37590 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44141 0.00000 0.00000 -0.00026 -0.00026 4.44115 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44104 0.00000 0.00000 0.00011 0.00011 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A8 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A9 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A10 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A12 1.63584 0.00000 0.00000 -0.00005 -0.00005 1.63579 A13 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09878 A15 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A18 1.63568 0.00000 0.00000 0.00010 0.00010 1.63578 A19 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A20 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A21 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A24 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A25 2.15562 0.00000 0.00000 0.00006 0.00006 2.15568 A26 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A27 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A28 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A29 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A33 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54413 A41 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A42 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A46 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A47 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A48 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A49 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A50 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05550 0.00000 0.00000 0.00003 0.00003 1.05553 A52 1.82395 0.00000 0.00000 0.00004 0.00004 1.82399 A53 1.82382 0.00000 0.00000 0.00016 0.00016 1.82398 A54 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99629 D6 -0.60088 0.00000 0.00000 -0.00004 -0.00004 -0.60092 D7 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D8 0.09750 0.00000 0.00000 0.00004 0.00004 0.09753 D9 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D10 -1.76005 0.00000 0.00000 0.00012 0.00012 -1.75993 D11 -2.99634 0.00000 0.00000 0.00005 0.00005 -2.99630 D12 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D13 -1.13887 0.00000 0.00000 0.00004 0.00004 -1.13883 D14 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D15 -2.78342 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D16 1.75992 0.00000 0.00000 0.00000 0.00000 1.75993 D17 1.53579 0.00000 0.00000 0.00018 0.00018 1.53597 D18 -2.75022 0.00000 0.00000 0.00018 0.00018 -2.75004 D19 -0.56938 0.00000 0.00000 0.00017 0.00017 -0.56921 D20 -1.16611 0.00000 0.00000 0.00011 0.00011 -1.16600 D21 0.83107 0.00000 0.00000 0.00010 0.00010 0.83118 D22 3.01191 0.00000 0.00000 0.00009 0.00009 3.01200 D23 -2.95593 0.00000 0.00000 0.00011 0.00011 -2.95582 D24 -0.95874 0.00000 0.00000 0.00010 0.00010 -0.95864 D25 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D26 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25620 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D28 3.02081 0.00000 0.00000 0.00000 0.00000 3.02080 D29 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D30 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87103 D31 -1.13512 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D32 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D33 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D34 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D35 0.56904 0.00000 0.00000 0.00017 0.00017 0.56920 D36 2.74984 0.00000 0.00000 0.00019 0.00019 2.75003 D37 -1.53617 0.00000 0.00000 0.00019 0.00019 -1.53598 D38 -3.01214 0.00000 0.00000 0.00014 0.00014 -3.01200 D39 -0.83134 0.00000 0.00000 0.00016 0.00016 -0.83118 D40 1.16584 0.00000 0.00000 0.00016 0.00016 1.16600 D41 -1.22230 0.00000 0.00000 0.00011 0.00011 -1.22219 D42 0.95851 0.00000 0.00000 0.00013 0.00013 0.95864 D43 2.95568 0.00000 0.00000 0.00014 0.00014 2.95582 D44 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D45 1.25627 0.00000 0.00000 -0.00005 -0.00005 1.25622 D46 -3.02074 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D47 -3.11373 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D48 -0.87099 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D49 1.13519 0.00000 0.00000 -0.00005 -0.00005 1.13514 D50 1.13279 0.00000 0.00000 -0.00004 -0.00004 1.13274 D51 -2.90765 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D52 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D53 1.77112 0.00000 0.00000 0.00012 0.00012 1.77124 D54 -2.49237 0.00000 0.00000 0.00013 0.00013 -2.49224 D55 -0.42046 0.00000 0.00000 0.00014 0.00014 -0.42032 D56 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00000 D57 -2.15974 0.00000 0.00000 -0.00025 -0.00025 -2.15999 D58 2.08944 0.00000 0.00000 -0.00025 -0.00025 2.08919 D59 -2.08893 0.00000 0.00000 -0.00025 -0.00025 -2.08918 D60 2.03430 0.00000 0.00000 -0.00029 -0.00029 2.03402 D61 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D62 2.16025 0.00000 0.00000 -0.00025 -0.00025 2.15999 D63 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D64 -2.03372 0.00000 0.00000 -0.00029 -0.00029 -2.03401 D65 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D66 -1.26757 0.00000 0.00000 -0.00020 -0.00020 -1.26777 D67 -1.77144 0.00000 0.00000 0.00020 0.00020 -1.77124 D68 0.42008 0.00000 0.00000 0.00023 0.00023 0.42031 D69 2.49201 0.00000 0.00000 0.00022 0.00022 2.49223 D70 -0.45430 0.00000 0.00000 -0.00013 -0.00013 -0.45443 D71 1.26794 0.00000 0.00000 -0.00017 -0.00017 1.26777 D72 -2.59456 0.00000 0.00000 0.00003 0.00003 -2.59452 D73 2.59455 0.00000 0.00000 -0.00003 -0.00003 2.59452 D74 1.57643 0.00000 0.00000 0.00003 0.00003 1.57646 D75 0.48235 0.00000 0.00000 -0.00003 -0.00003 0.48232 D76 -0.48235 0.00000 0.00000 0.00004 0.00004 -0.48232 D77 -1.57644 0.00000 0.00000 -0.00002 -0.00002 -1.57646 D78 -1.92733 0.00000 0.00000 0.00013 0.00013 -1.92720 D79 2.24079 0.00000 0.00000 0.00012 0.00012 2.24092 D80 0.15827 0.00000 0.00000 0.00012 0.00012 0.15839 D81 1.92733 0.00000 0.00000 -0.00013 -0.00013 1.92720 D82 -2.24079 0.00000 0.00000 -0.00013 -0.00013 -2.24092 D83 -0.15826 0.00000 0.00000 -0.00013 -0.00013 -0.15839 D84 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D85 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D86 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D87 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D88 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D89 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50765 D90 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D91 -2.50762 0.00000 0.00000 -0.00002 -0.00002 -2.50764 D92 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.91005 0.00000 0.00000 -0.00004 -0.00004 1.91000 D94 -0.09885 0.00000 0.00000 -0.00007 -0.00007 -0.09893 D95 -2.69574 0.00000 0.00000 -0.00005 -0.00005 -2.69580 D96 -1.91008 0.00000 0.00000 0.00008 0.00008 -1.91001 D97 0.09884 0.00000 0.00000 0.00008 0.00008 0.09893 D98 2.69569 0.00000 0.00000 0.00011 0.00011 2.69580 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.696179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,18) 2.3503 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3501 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7791 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4536 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2862 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2226 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.2491 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9716 -DE/DX = 0.0 ! ! A10 A(7,3,9) 115.5326 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.6498 -DE/DX = 0.0 ! ! A12 A(9,3,17) 93.7265 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2217 -DE/DX = 0.0 ! ! A14 A(1,4,12) 120.2525 -DE/DX = 0.0 ! ! A15 A(1,4,16) 98.9689 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.533 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.655 -DE/DX = 0.0 ! ! A18 A(12,4,16) 93.7176 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.6837 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.4937 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.731 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.279 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6645 -DE/DX = 0.0 ! ! A25 A(9,11,18) 123.508 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.73 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4905 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6873 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6653 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2795 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6688 -DE/DX = 0.0 ! ! A32 A(12,13,18) 123.5191 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0602 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8868 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3907 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8153 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4732 -DE/DX = 0.0 ! ! A41 A(4,16,22) 106.8885 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1132 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9921 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.278 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8173 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4753 -DE/DX = 0.0 ! ! A47 A(3,17,23) 106.8861 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1115 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9928 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2776 -DE/DX = 0.0 ! ! A51 A(11,18,13) 60.4759 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.5045 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4972 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8827 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8824 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0008 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1602 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1625 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6757 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -34.4279 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 65.2461 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5862 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 159.4826 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -100.8433 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6778 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 34.4329 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2525 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5892 -DE/DX = 0.0 ! ! D15 D(6,2,3,9) -159.4785 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 100.8361 -DE/DX = 0.0 ! ! D17 D(2,3,9,10) 87.9941 -DE/DX = 0.0 ! ! D18 D(2,3,9,11) -157.5758 -DE/DX = 0.0 ! ! D19 D(2,3,9,12) -32.6229 -DE/DX = 0.0 ! ! D20 D(7,3,9,10) -66.8131 -DE/DX = 0.0 ! ! D21 D(7,3,9,11) 47.6169 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 172.5698 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) -169.3621 -DE/DX = 0.0 ! ! D24 D(17,3,9,11) -54.932 -DE/DX = 0.0 ! ! D25 D(17,3,9,12) 70.0209 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5243 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9749 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 173.0795 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.4075 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) 49.9082 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) -65.0373 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -64.8994 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 166.6014 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) 51.6558 -DE/DX = 0.0 ! ! D35 D(1,4,12,9) 32.6034 -DE/DX = 0.0 ! ! D36 D(1,4,12,13) 157.5542 -DE/DX = 0.0 ! ! D37 D(1,4,12,14) -88.0161 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -172.5828 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -47.632 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 66.7976 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -70.0325 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 54.9183 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 169.348 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -56.5209 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 71.979 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) -173.0755 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4038 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9039 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) 65.0417 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 64.9039 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -166.5962 -DE/DX = 0.0 ! ! D52 D(12,4,16,22) -51.6506 -DE/DX = 0.0 ! ! D53 D(3,9,11,18) 101.4778 -DE/DX = 0.0 ! ! D54 D(10,9,11,18) -142.8024 -DE/DX = 0.0 ! ! D55 D(12,9,11,18) -24.0907 -DE/DX = 0.0 ! ! D56 D(3,9,12,4) 0.0124 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -123.7438 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 119.716 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) -119.6869 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5569 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0167 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) 123.7729 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0168 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5234 -DE/DX = 0.0 ! ! D65 D(9,11,18,13) 26.0385 -DE/DX = 0.0 ! ! D66 D(9,11,18,15) -72.6262 -DE/DX = 0.0 ! ! D67 D(4,12,13,18) -101.4963 -DE/DX = 0.0 ! ! D68 D(9,12,13,18) 24.069 -DE/DX = 0.0 ! ! D69 D(14,12,13,18) 142.7815 -DE/DX = 0.0 ! ! D70 D(12,13,18,11) -26.0294 -DE/DX = 0.0 ! ! D71 D(12,13,18,15) 72.6476 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) -148.6571 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.6566 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) 90.3228 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) 27.6365 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) -27.6368 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) -90.3231 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4278 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3881 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.068 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4281 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3877 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0678 -DE/DX = 0.0 ! ! D84 D(4,16,17,3) -0.001 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1752 -DE/DX = 0.0 ! ! D86 D(4,16,17,23) -115.1485 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1736 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0026 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.679 -DE/DX = 0.0 ! ! D90 D(22,16,17,3) 115.1477 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6761 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0003 -DE/DX = 0.0 ! ! D93 D(4,16,22,15) 109.4377 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6638 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4547 -DE/DX = 0.0 ! ! D96 D(3,17,23,15) -109.4396 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6634 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:34:23 2017.