Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10664. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631g d TS.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 -3.9701 0.8804 0. C -3.57992 0.22771 -1.16159 C -3.57957 2.94106 -1.16146 C -3.96997 2.28836 0.00003 H -4.43184 0.33499 0.81776 H -4.43162 2.83381 0.81782 C -5.19288 0.8847 -2.40833 H -4.86571 0.16997 -3.13907 C -5.19281 2.28406 -2.40838 H -4.86545 2.99872 -3.13908 H -3.73373 4.0145 -1.26344 H -3.73432 -0.84568 -1.26364 C -2.48934 2.35561 -2.0269 H -2.55216 2.74123 -3.06126 H -1.51568 2.72127 -1.63543 C -2.48933 0.81305 -2.02672 H -2.55168 0.4272 -3.06101 H -1.51585 0.44752 -1.6347 O -6.3197 0.42022 -1.69643 O -6.31955 2.7487 -1.69653 C -6.97427 1.58452 -1.12431 H -8.0199 1.58458 -1.45658 H -6.8077 1.58455 -0.03917 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1419 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0414 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8905 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.148 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5372 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1216 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0033 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1055 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2491 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.51 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5283 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.014 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1154 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2327 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5055 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0433 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1474 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.89 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.85 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8613 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9266 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7525 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5691 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2163 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8617 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8435 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9261 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.754 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2164 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5714 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0947 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.644 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8072 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3407 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.418 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2079 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8101 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0945 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6407 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.418 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2065 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3425 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1295 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.131 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4958 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0672 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7143 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7143 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.106 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0631 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4365 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9318 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0253 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5257 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0053 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1213 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1275 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2654 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2603 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6688 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2489 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2767 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3477 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4903 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.984 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9131 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7317 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3346 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8146 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1068 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4961 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3469 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6862 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0833 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7675 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1016 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9405 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.065 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0229 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4187 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5392 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2576 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.269 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6715 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2745 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2521 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3454 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9926 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4808 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9216 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.2934 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8559 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6926 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.473 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3237 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1278 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1084 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7423 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7092 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5709 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.015 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5812 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0093 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4048 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0134 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4147 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0006 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3892 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1885 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5395 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3884 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5405 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1962 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0237 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9957 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6226 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9463 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0257 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.4074 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6733 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3547 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0269 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7631 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6635 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.213 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7637 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6647 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2124 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 -3.970100 0.880399 0.000000 2 6 0 -3.579925 0.227710 -1.161589 3 6 0 -3.579571 2.941063 -1.161459 4 6 0 -3.969966 2.288361 0.000032 5 1 0 -4.431845 0.334992 0.817763 6 1 0 -4.431625 2.833810 0.817820 7 6 0 -5.192881 0.884704 -2.408334 8 1 0 -4.865708 0.169975 -3.139074 9 6 0 -5.192807 2.284059 -2.408375 10 1 0 -4.865452 2.998722 -3.139077 11 1 0 -3.733733 4.014500 -1.263437 12 1 0 -3.734318 -0.845680 -1.263644 13 6 0 -2.489341 2.355613 -2.026898 14 1 0 -2.552156 2.741231 -3.061259 15 1 0 -1.515682 2.721273 -1.635430 16 6 0 -2.489335 0.813055 -2.026718 17 1 0 -2.551683 0.427199 -3.061012 18 1 0 -1.515847 0.447519 -1.634703 19 8 0 -6.319699 0.420217 -1.696427 20 8 0 -6.319552 2.748697 -1.696528 21 6 0 -6.974275 1.584519 -1.124314 22 1 0 -8.019903 1.584580 -1.456578 23 1 0 -6.807704 1.584555 -0.039165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388355 0.000000 3 C 2.397465 2.713353 0.000000 4 C 1.407962 2.397452 1.388341 0.000000 5 H 1.086008 2.157571 3.381612 2.167410 0.000000 6 H 2.167406 3.381599 2.157555 1.086011 2.498818 7 C 2.700978 2.141878 2.895873 3.044011 3.359920 8 H 3.340749 2.359453 3.639236 3.891516 3.983971 9 C 3.043936 2.895589 2.142191 2.701071 3.845243 10 H 3.891369 3.638894 2.359616 3.340735 4.789578 11 H 3.387437 3.791281 1.089235 2.152142 4.284569 12 H 2.152147 1.089228 3.791281 3.387421 2.492546 13 C 2.911566 2.542854 1.510079 2.511019 3.993536 14 H 3.852865 3.314037 2.169045 3.403936 4.936601 15 H 3.476725 3.271617 2.128989 2.980882 4.496276 16 C 2.510933 1.510120 2.542775 2.911445 3.477494 17 H 3.403982 2.169075 3.314267 3.852978 4.311427 18 H 2.980436 2.128984 3.271189 3.476170 3.811863 19 O 2.934322 2.798119 3.761536 3.448069 3.145220 20 O 3.447995 3.761262 2.798357 2.934413 3.963719 21 C 3.284042 3.655671 3.655900 3.284116 3.434666 22 H 4.361008 4.652045 4.652278 4.361079 4.428121 23 H 2.923930 3.676877 3.677023 2.923976 2.817879 6 7 8 9 10 6 H 0.000000 7 C 3.845334 0.000000 8 H 4.789724 1.073248 0.000000 9 C 3.360053 1.399355 2.260590 0.000000 10 H 3.984023 2.260590 2.828747 1.073233 0.000000 11 H 2.492531 3.638066 4.424902 2.536574 2.414667 12 H 4.284551 2.536129 2.414298 3.637701 4.424493 13 C 3.477580 3.101322 3.414831 2.731185 2.701191 14 H 4.311407 3.293392 3.459759 2.758315 2.328883 15 H 3.812325 4.182363 4.471324 3.782836 3.682240 16 C 3.993412 2.731286 2.701488 3.101335 3.414735 17 H 4.936729 2.758845 2.329586 3.293843 3.460109 18 H 4.495666 3.782884 3.682626 4.182282 4.471200 19 O 3.963798 1.411481 2.063478 2.291432 3.293139 20 O 3.145387 2.291402 3.293085 1.411442 2.063460 21 C 3.434775 2.304737 3.241334 2.304734 3.241354 22 H 4.428228 3.063939 3.844587 3.063929 3.844628 23 H 2.817945 2.951340 3.921966 2.951331 3.921947 11 12 13 14 15 11 H 0.000000 12 H 4.860180 0.000000 13 C 2.209817 3.518636 0.000000 14 H 2.499900 4.182685 1.105690 0.000000 15 H 2.594333 4.217075 1.111290 1.762857 0.000000 16 C 3.518576 2.209902 1.542558 2.189083 2.177706 17 H 4.182971 2.499876 2.189077 2.314032 2.892811 18 H 4.216659 2.594545 2.177689 2.893115 2.273754 19 O 4.448997 2.911012 4.304255 4.630794 5.327022 20 O 2.911406 4.448637 3.864476 4.006971 4.804337 21 C 4.052811 4.052481 4.639383 4.964360 5.599079 22 H 4.930828 4.930479 5.613098 5.814559 6.605221 23 H 4.105213 4.105008 4.816002 5.346086 5.643198 16 17 18 19 20 16 C 0.000000 17 H 1.105684 0.000000 18 H 1.111293 1.762874 0.000000 19 O 3.864596 4.007504 4.804326 0.000000 20 O 4.304219 4.631199 5.326802 2.328480 0.000000 21 C 4.639416 4.964827 5.598902 1.453060 1.453066 22 H 5.613154 5.815081 6.605103 2.074599 2.074593 23 H 4.816004 5.346471 5.642902 2.083350 2.083356 21 22 23 21 C 0.000000 22 H 1.097150 0.000000 23 H 1.097859 1.865070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600252 0.704002 1.452529 2 6 0 -0.990427 1.356691 0.290940 3 6 0 -0.990781 -1.356662 0.291070 4 6 0 -0.600386 -0.703960 1.452561 5 1 0 -0.138507 1.249409 2.270292 6 1 0 -0.138727 -1.249409 2.270349 7 6 0 0.622529 0.699697 -0.955805 8 1 0 0.295356 1.414426 -1.686545 9 6 0 0.622455 -0.699658 -0.955846 10 1 0 0.295100 -1.414321 -1.686548 11 1 0 -0.836619 -2.430099 0.189092 12 1 0 -0.836034 2.430081 0.188885 13 6 0 -2.081011 -0.771212 -0.574369 14 1 0 -2.018196 -1.156830 -1.608730 15 1 0 -3.054670 -1.136872 -0.182901 16 6 0 -2.081017 0.771346 -0.574189 17 1 0 -2.018669 1.157202 -1.608483 18 1 0 -3.054505 1.136882 -0.182174 19 8 0 1.749347 1.164184 -0.243898 20 8 0 1.749200 -1.164296 -0.243999 21 6 0 2.403923 -0.000118 0.328215 22 1 0 3.449551 -0.000178 -0.004049 23 1 0 2.237352 -0.000154 1.413364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533237 1.0814234 0.9942928 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134312253091 1.330370878110 2.744881733529 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134312253091 1.330370878110 2.744881733529 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134312253091 1.330370878110 2.744881733529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134312253091 1.330370878110 2.744881733529 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871636354757 2.563774213855 0.549796644556 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 -1.871636354757 2.563774213855 0.549796644556 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 -1.871636354757 2.563774213855 0.549796644556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871636354757 2.563774213855 0.549796644556 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872304454080 -2.563719858102 0.550042308954 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 -1.872304454080 -2.563719858102 0.550042308954 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 -1.872304454080 -2.563719858102 0.550042308954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872304454080 -2.563719858102 0.550042308954 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134565028203 -1.330291707442 2.744942204765 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134565028203 -1.330291707442 2.744942204765 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134565028203 -1.330291707442 2.744942204765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134565028203 -1.330291707442 2.744942204765 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261740833478 2.361040886054 4.290229845136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261740833478 2.361040886054 4.290229845136 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.262155777791 -2.361040789941 4.290337559526 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 -0.262155777791 -2.361040789941 4.290337559526 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176408958775 1.322235996350 -1.806209962988 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176408958775 1.322235996350 -1.806209962988 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176408958775 1.322235996350 -1.806209962988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176408958775 1.322235996350 -1.806209962988 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.558141363185 2.672877961434 -3.187108437333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.558141363185 2.672877961434 -3.187108437333 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176269564491 -1.322161716358 -1.806287441759 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 28 SP 3 bf 83 - 86 1.176269564491 -1.322161716358 -1.806287441759 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 29 SP 1 bf 87 - 90 1.176269564491 -1.322161716358 -1.806287441759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176269564491 -1.322161716358 -1.806287441759 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557658493756 -2.672679167869 -3.187114106511 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.557658493756 -2.672679167869 -3.187114106511 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580980152280 -4.592221759934 0.357331817374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.580980152280 -4.592221759934 0.357331817374 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.579876209609 4.592187396780 0.356940644065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.579876209609 4.592187396780 0.356940644065 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.932540762299 -1.457380040651 -1.085400385765 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.932540762299 -1.457380040651 -1.085400385765 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.932540762299 -1.457380040651 -1.085400385765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.932540762299 -1.457380040651 -1.085400385765 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.813837492510 -2.186092432567 -3.040059398302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.813837492510 -2.186092432567 -3.040059398302 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.772489502719 -2.148377608342 -0.345633075976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.772489502719 -2.148377608342 -0.345633075976 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.932552591691 1.457632123439 -1.085060235061 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 -3.932552591691 1.457632123439 -1.085060235061 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 -3.932552591691 1.457632123439 -1.085060235061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.932552591691 1.457632123439 -1.085060235061 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.814732069585 2.186794310016 -3.039592635948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.814732069585 2.186794310016 -3.039592635948 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.772178421700 2.148394745263 -0.344259245078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.772178421700 2.148394745263 -0.344259245078 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305786232523 2.199989577330 -0.460900700904 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305786232523 2.199989577330 -0.460900700904 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305786232523 2.199989577330 -0.460900700904 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305786232523 2.199989577330 -0.460900700904 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305509183995 -2.200199928618 -0.461091563243 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305509183995 -2.200199928618 -0.461091563243 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305509183995 -2.200199928618 -0.461091563243 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305509183995 -2.200199928618 -0.461091563243 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542755976310 -0.000222130273 0.620236186160 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542755976310 -0.000222130273 0.620236186160 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542755976310 -0.000222130273 0.620236186160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542755976310 -0.000222130273 0.620236186160 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518706533206 -0.000337070717 -0.007651777657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518706533206 -0.000337070717 -0.007651777657 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.227982404640 -0.000290213437 2.670870609534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.227982404640 -0.000290213437 2.670870609534 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6021073617 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= 9.76D-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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485117114 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D-01 1.28D-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= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16390 -19.16390 -10.28645 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27337 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10109 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12970 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31327 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49766 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68822 0.70222 0.72661 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81623 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86488 0.88053 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12202 1.14495 1.14722 Alpha virt. eigenvalues -- 1.19658 1.22465 1.23177 1.24548 1.29736 Alpha virt. eigenvalues -- 1.34486 1.37467 1.43127 1.44009 1.46362 Alpha virt. eigenvalues -- 1.47632 1.48045 1.54388 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65285 1.65741 1.71050 1.72675 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85415 1.86718 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93704 1.97111 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01702 2.02782 2.02907 2.07054 2.09494 Alpha virt. eigenvalues -- 2.12025 2.15207 2.17236 2.19872 2.24162 Alpha virt. eigenvalues -- 2.24892 2.28814 2.29748 2.31932 2.32807 Alpha virt. eigenvalues -- 2.36714 2.40699 2.41055 2.44797 2.45852 Alpha virt. eigenvalues -- 2.46219 2.51503 2.54841 2.59469 2.63292 Alpha virt. eigenvalues -- 2.65854 2.68551 2.69544 2.70087 2.73516 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85335 2.86960 2.93931 Alpha virt. eigenvalues -- 3.12532 3.13300 4.01598 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24723 4.28717 4.39001 4.42128 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16390 -10.28645 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00007 0.00004 -0.00013 -0.00024 0.00048 3 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00082 -0.00042 0.00131 -0.00004 -0.00143 7 3PX 0.00005 -0.00003 0.00006 0.00006 -0.00032 8 3PY -0.00024 0.00015 0.00025 -0.00031 0.00161 9 3PZ -0.00025 0.00017 -0.00036 -0.00015 -0.00004 10 4XX -0.00005 0.00006 -0.00011 -0.00013 0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00003 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00005 -0.00009 0.00017 -0.00048 0.00101 18 2PX -0.00001 0.00007 0.00002 -0.00004 -0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00053 0.00078 -0.00123 0.00202 -0.00437 22 3PX -0.00001 -0.00026 -0.00029 0.00111 -0.00154 23 3PY 0.00025 -0.00027 0.00060 -0.00031 0.00116 24 3PZ 0.00001 -0.00034 -0.00042 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 28 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 30 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00001 0.00017 -0.00047 -0.00101 33 2PX 0.00006 0.00003 0.00002 -0.00004 0.00003 34 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00095 -0.00006 -0.00123 0.00199 0.00438 37 3PX -0.00022 -0.00014 -0.00029 0.00110 0.00155 38 3PY 0.00036 -0.00007 -0.00060 0.00030 0.00116 39 3PZ -0.00029 -0.00017 -0.00042 -0.00013 0.00011 40 4XX 0.00005 0.00000 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00002 -0.00001 -0.00004 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 47 2S 0.00007 -0.00004 -0.00013 -0.00024 -0.00048 48 2PX 0.00006 0.00000 -0.00009 -0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 50 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 51 3S -0.00078 0.00049 0.00131 -0.00005 0.00143 52 3PX -0.00006 0.00003 0.00006 0.00006 0.00032 53 3PY -0.00025 0.00013 -0.00025 0.00030 0.00161 54 3PZ 0.00027 -0.00013 -0.00036 -0.00016 0.00004 55 4XX 0.00007 -0.00002 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 0.00000 -0.00006 -0.00013 -0.00015 57 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 58 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00006 -0.00005 60 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00002 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00000 -0.00015 0.70423 -0.70028 66 2S 0.00000 0.00025 -0.00042 0.03481 -0.03571 67 2PX -0.00012 0.00025 0.00001 0.00032 -0.00027 68 2PY -0.00002 0.00015 0.00014 0.00022 0.00013 69 2PZ -0.00007 0.00016 0.00000 0.00054 -0.00063 70 3S 0.00069 -0.00198 0.00097 -0.00813 0.02099 71 3PX 0.00074 -0.00096 0.00072 0.00015 0.00040 72 3PY 0.00017 -0.00072 -0.00052 -0.00076 -0.00507 73 3PZ 0.00056 -0.00060 0.00075 -0.00105 0.00366 74 4XX -0.00007 0.00012 0.00007 -0.00635 0.00603 75 4YY -0.00012 0.00006 -0.00004 -0.00639 0.00570 76 4ZZ -0.00005 0.00004 -0.00006 -0.00635 0.00598 77 4XY -0.00001 0.00010 -0.00004 0.00007 0.00005 78 4XZ -0.00004 0.00007 0.00015 0.00017 -0.00015 79 4YZ 0.00001 0.00007 0.00001 -0.00011 0.00003 80 8 H 1S 0.00003 0.00012 0.00006 -0.00022 0.00011 81 2S 0.00009 0.00012 0.00034 0.00161 -0.00052 82 9 C 1S 0.00001 0.00000 -0.00015 0.69993 0.70459 83 2S 0.00022 0.00013 -0.00042 0.03459 0.03592 84 2PX 0.00028 0.00003 0.00001 0.00032 0.00027 85 2PY -0.00014 -0.00006 -0.00014 -0.00022 0.00013 86 2PZ 0.00017 0.00002 0.00000 0.00053 0.00063 87 3S -0.00206 -0.00042 0.00097 -0.00799 -0.02104 88 3PX -0.00120 0.00014 0.00072 0.00015 -0.00040 89 3PY 0.00070 0.00022 0.00052 0.00080 -0.00507 90 3PZ -0.00081 0.00017 0.00075 -0.00102 -0.00367 91 4XX 0.00014 0.00000 0.00007 -0.00632 -0.00607 92 4YY 0.00012 -0.00007 -0.00004 -0.00635 -0.00574 93 4ZZ 0.00006 -0.00002 -0.00006 -0.00631 -0.00602 94 4XY -0.00008 -0.00004 0.00004 -0.00007 0.00005 95 4XZ 0.00008 0.00000 0.00015 0.00017 0.00015 96 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 97 10 H 1S 0.00009 0.00009 0.00006 -0.00022 -0.00011 98 2S 0.00005 0.00014 0.00034 0.00161 0.00053 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 100 2S 0.00004 -0.00002 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 102 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 104 2S 0.00014 0.00001 -0.00005 -0.00012 -0.00011 105 2PX 0.00001 0.00000 -0.00001 -0.00014 -0.00013 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 108 3S -0.00101 0.00001 0.00014 0.00028 -0.00031 109 3PX -0.00051 0.00003 0.00023 0.00036 0.00040 110 3PY -0.00007 0.00013 0.00017 -0.00004 -0.00019 111 3PZ -0.00012 -0.00002 0.00008 -0.00035 -0.00053 112 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 116 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 117 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 118 14 H 1S 0.00007 0.00000 -0.00002 -0.00005 -0.00005 119 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 121 2S -0.00010 0.00002 0.00008 0.00039 0.00043 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 123 2S -0.00006 0.00012 -0.00005 -0.00012 0.00011 124 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 127 3S 0.00052 -0.00086 0.00014 0.00027 0.00031 128 3PX 0.00029 -0.00043 0.00023 0.00037 -0.00039 129 3PY -0.00015 -0.00001 -0.00017 0.00004 -0.00019 130 3PZ 0.00004 -0.00012 0.00008 -0.00035 0.00053 131 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 133 4ZZ -0.00001 0.00003 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ 0.00001 -0.00002 0.00002 -0.00002 0.00001 136 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 137 17 H 1S -0.00003 0.00006 -0.00002 -0.00005 0.00005 138 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 139 18 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 140 2S 0.00007 -0.00008 0.00008 0.00039 -0.00042 141 19 O 1S -0.26259 0.95736 -0.00008 -0.00004 0.00015 142 2S -0.00675 0.02483 -0.00008 0.00002 0.00046 143 2PX 0.00007 -0.00023 -0.00008 0.00008 -0.00005 144 2PY 0.00024 -0.00082 0.00000 -0.00003 -0.00004 145 2PZ 0.00004 -0.00008 -0.00006 0.00007 -0.00001 146 3S -0.00359 0.01252 0.00171 0.00048 -0.00429 147 3PX 0.00020 -0.00034 0.00059 -0.00046 0.00080 148 3PY 0.00000 -0.00040 0.00011 0.00059 0.00050 149 3PZ 0.00005 -0.00014 0.00043 -0.00024 0.00001 150 4XX 0.00219 -0.00789 -0.00019 -0.00020 0.00042 151 4YY 0.00215 -0.00798 -0.00051 -0.00005 0.00042 152 4ZZ 0.00219 -0.00789 -0.00007 -0.00009 0.00036 153 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 154 4XZ -0.00001 -0.00004 -0.00017 -0.00028 0.00034 155 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 156 20 O 1S 0.95736 0.26260 -0.00008 -0.00004 -0.00015 157 2S 0.02480 0.00686 -0.00008 0.00002 -0.00046 158 2PX -0.00023 -0.00006 -0.00008 0.00008 0.00005 159 2PY 0.00083 0.00021 0.00000 0.00003 -0.00004 160 2PZ -0.00009 -0.00001 -0.00006 0.00007 0.00001 161 3S 0.01260 0.00330 0.00171 0.00045 0.00429 162 3PX -0.00039 0.00000 0.00059 -0.00045 -0.00080 163 3PY 0.00034 0.00020 -0.00011 -0.00060 0.00050 164 3PZ -0.00015 -0.00003 0.00043 -0.00024 -0.00001 165 4XX -0.00790 -0.00215 -0.00019 -0.00019 -0.00042 166 4YY -0.00796 -0.00222 -0.00051 -0.00004 -0.00042 167 4ZZ -0.00790 -0.00214 -0.00007 -0.00008 -0.00036 168 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 169 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 170 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00014 0.00024 0.04856 -0.00063 0.00000 173 2PX -0.00009 -0.00016 -0.00075 -0.00005 0.00000 174 2PY -0.00035 0.00020 0.00000 0.00000 0.00012 175 2PZ -0.00009 -0.00016 -0.00055 -0.00008 0.00000 176 3S -0.00135 -0.00237 -0.01419 0.00283 0.00001 177 3PX 0.00028 0.00050 0.00099 -0.00136 0.00000 178 3PY 0.00094 -0.00053 0.00000 0.00000 0.00018 179 3PZ 0.00029 0.00051 0.00022 -0.00067 0.00000 180 4XX 0.00007 0.00012 -0.00869 0.00008 0.00000 181 4YY 0.00021 0.00038 -0.00878 -0.00001 0.00000 182 4ZZ 0.00006 0.00010 -0.00871 -0.00005 0.00000 183 4XY 0.00015 -0.00008 0.00000 0.00000 0.00000 184 4XZ 0.00005 0.00009 -0.00003 0.00022 0.00000 185 4YZ 0.00015 -0.00009 0.00000 0.00000 0.00002 186 22 H 1S 0.00008 0.00015 -0.00019 -0.00008 0.00000 187 2S 0.00004 0.00007 0.00242 0.00011 0.00000 188 23 H 1S 0.00007 0.00013 -0.00007 -0.00013 0.00000 189 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16897 1 1 C 1S 0.01320 -0.00581 -0.00539 -0.00330 0.69346 2 2S 0.00014 -0.00015 -0.00029 -0.00030 0.03459 3 2PX 0.00013 -0.00004 0.00003 0.00001 0.00016 4 2PY -0.00009 0.00011 0.00010 -0.00001 0.00011 5 2PZ 0.00015 0.00007 0.00002 0.00013 -0.00029 6 3S 0.00707 -0.00776 -0.00097 -0.00289 -0.00807 7 3PX -0.00143 0.00197 0.00008 0.00077 -0.00013 8 3PY 0.00042 0.00036 -0.00019 0.00032 -0.00072 9 3PZ -0.00357 0.00433 0.00025 0.00117 0.00124 10 4XX -0.00028 0.00005 0.00003 -0.00002 -0.00654 11 4YY -0.00025 0.00015 0.00006 0.00000 -0.00662 12 4ZZ -0.00028 0.00008 0.00006 0.00001 -0.00647 13 4XY 0.00008 -0.00005 0.00000 0.00003 0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 4YZ 0.00014 -0.00005 -0.00013 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0.52576 121 2S 0.32936 122 16 C 1S 1.99221 123 2S 0.68115 124 2PX 0.70429 125 2PY 0.68832 126 2PZ 0.70886 127 3S 0.58526 128 3PX 0.30525 129 3PY 0.26733 130 3PZ 0.31051 131 4XX 0.00285 132 4YY -0.00231 133 4ZZ 0.00533 134 4XY 0.00729 135 4XZ 0.00599 136 4YZ 0.00733 137 17 H 1S 0.53124 138 2S 0.34273 139 18 H 1S 0.52576 140 2S 0.32935 141 19 O 1S 1.99239 142 2S 0.89948 143 2PX 0.91389 144 2PY 0.95083 145 2PZ 1.03257 146 3S 1.02314 147 3PX 0.50563 148 3PY 0.56736 149 3PZ 0.59992 150 4XX 0.00218 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91389 159 2PY 0.95086 160 2PZ 1.03255 161 3S 1.02313 162 3PX 0.50561 163 3PY 0.56738 164 3PZ 0.59991 165 4XX 0.00219 166 4YY -0.00149 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70983 174 2PY 0.51692 175 2PZ 0.73149 176 3S 0.46943 177 3PX 0.23155 178 3PY 0.10868 179 3PZ 0.24866 180 4XX 0.01213 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31088 188 23 H 1S 0.53879 189 2S 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882692 0.527964 -0.040474 0.551367 0.368951 -0.050674 2 C 0.527964 5.034231 -0.023547 -0.040477 -0.050518 0.005937 3 C -0.040474 -0.023547 5.034136 0.528021 0.005937 -0.050516 4 C 0.551367 -0.040477 0.528021 4.882552 -0.050667 0.368951 5 H 0.368951 -0.050518 0.005937 -0.050667 0.612706 -0.007233 6 H -0.050674 0.005937 -0.050516 0.368951 -0.007233 0.612707 7 C -0.021720 0.159119 -0.012649 -0.036065 0.000657 0.000524 8 H 0.000171 -0.034842 0.002269 0.001385 -0.000176 0.000013 9 C -0.036089 -0.012646 0.159081 -0.021687 0.000524 0.000658 10 H 0.001387 0.002269 -0.034828 0.000168 0.000013 -0.000176 11 H 0.006847 0.000278 0.361985 -0.036894 -0.000140 -0.007365 12 H -0.036894 0.361980 0.000278 0.006847 -0.007364 -0.000140 13 C -0.029305 -0.038500 0.365926 -0.024938 -0.000131 0.005176 14 H 0.000771 0.002017 -0.039165 0.004048 0.000015 -0.000175 15 H 0.002364 0.002076 -0.033031 -0.006286 0.000006 -0.000024 16 C -0.024934 0.365876 -0.038513 -0.029300 0.005176 -0.000132 17 H 0.004051 -0.039153 0.002022 0.000770 -0.000175 0.000015 18 H -0.006294 -0.033026 0.002070 0.002368 -0.000024 0.000005 19 O 0.003100 -0.032973 -0.000166 0.002951 0.000095 -0.000046 20 O 0.002957 -0.000167 -0.032960 0.003096 -0.000045 0.000093 21 C -0.000111 0.000363 0.000364 -0.000113 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000766 0.001404 0.001403 -0.000764 0.001128 0.001128 7 8 9 10 11 12 1 C -0.021720 0.000171 -0.036089 0.001387 0.006847 -0.036894 2 C 0.159119 -0.034842 -0.012646 0.002269 0.000278 0.361980 3 C -0.012649 0.002269 0.159081 -0.034828 0.361985 0.000278 4 C -0.036065 0.001385 -0.021687 0.000168 -0.036894 0.006847 5 H 0.000657 -0.000176 0.000524 0.000013 -0.000140 -0.007364 6 H 0.000524 0.000013 0.000658 -0.000176 -0.007365 -0.000140 7 C 4.932026 0.367989 0.471476 -0.040674 0.001637 -0.014495 8 H 0.367989 0.562668 -0.040669 -0.001619 -0.000062 -0.000547 9 C 0.471476 -0.040669 4.932007 0.367979 -0.014479 0.001639 10 H -0.040674 -0.001619 0.367979 0.562661 -0.000544 -0.000062 11 H 0.001637 -0.000062 -0.014479 -0.000544 0.607353 -0.000004 12 H -0.014495 -0.000547 0.001639 -0.000062 -0.000004 0.607345 13 C -0.012977 0.000141 -0.025136 -0.002553 -0.051177 0.005493 14 H 0.000641 -0.000587 -0.006437 0.008635 -0.001365 -0.000179 15 H 0.000493 0.000025 0.002911 -0.000344 -0.000899 -0.000119 16 C -0.025160 -0.002547 -0.012990 0.000142 0.005494 -0.051163 17 H -0.006421 0.008624 0.000641 -0.000586 -0.000179 -0.001367 18 H 0.002910 -0.000343 0.000493 0.000025 -0.000119 -0.000897 19 O 0.226607 -0.034812 -0.036307 0.002058 -0.000020 0.001669 20 O -0.036311 0.002058 0.226607 -0.034810 0.001668 -0.000020 21 C -0.053338 0.005552 -0.053337 0.005552 -0.000118 -0.000118 22 H 0.004159 0.000066 0.004158 0.000066 0.000001 0.000001 23 H 0.003747 -0.000345 0.003749 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029305 0.000771 0.002364 -0.024934 0.004051 -0.006294 2 C -0.038500 0.002017 0.002076 0.365876 -0.039153 -0.033026 3 C 0.365926 -0.039165 -0.033031 -0.038513 0.002022 0.002070 4 C -0.024938 0.004048 -0.006286 -0.029300 0.000770 0.002368 5 H -0.000131 0.000015 0.000006 0.005176 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000132 0.000015 0.000005 7 C -0.012977 0.000641 0.000493 -0.025160 -0.006421 0.002910 8 H 0.000141 -0.000587 0.000025 -0.002547 0.008624 -0.000343 9 C -0.025136 -0.006437 0.002911 -0.012990 0.000641 0.000493 10 H -0.002553 0.008635 -0.000344 0.000142 -0.000586 0.000025 11 H -0.051177 -0.001365 -0.000899 0.005494 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051163 -0.001367 -0.000897 13 C 5.086044 0.359020 0.363285 0.334347 -0.030679 -0.035438 14 H 0.359020 0.627275 -0.042689 -0.030677 -0.012255 0.004906 15 H 0.363285 -0.042689 0.608953 -0.035439 0.004904 -0.011029 16 C 0.334347 -0.030677 -0.035439 5.086096 0.359018 0.363284 17 H -0.030679 -0.012255 0.004904 0.359018 0.627246 -0.042675 18 H -0.035438 0.004906 -0.011029 0.363284 -0.042675 0.608931 19 O 0.000257 -0.000005 -0.000001 0.000866 0.000186 -0.000042 20 O 0.000864 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003100 0.002957 -0.000111 0.000462 -0.000766 2 C -0.032973 -0.000167 0.000363 -0.000134 0.001404 3 C -0.000166 -0.032960 0.000364 -0.000134 0.001403 4 C 0.002951 0.003096 -0.000113 0.000462 -0.000764 5 H 0.000095 -0.000045 -0.000235 -0.000005 0.001128 6 H -0.000046 0.000093 -0.000235 -0.000005 0.001128 7 C 0.226607 -0.036311 -0.053338 0.004159 0.003747 8 H -0.034812 0.002058 0.005552 0.000066 -0.000345 9 C -0.036307 0.226607 -0.053337 0.004158 0.003749 10 H 0.002058 -0.034810 0.005552 0.000066 -0.000345 11 H -0.000020 0.001668 -0.000118 0.000001 -0.000006 12 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000864 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000866 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234604 -0.040878 0.250642 -0.037537 -0.044665 20 O -0.040878 8.234585 0.250639 -0.037537 -0.044663 21 C 0.250642 0.250639 4.669262 0.355664 0.361529 22 H -0.037537 -0.037537 0.355664 0.620067 -0.059681 23 H -0.044665 -0.044663 0.361529 -0.059681 0.626109 Mulliken charges: 1 1 C -0.105821 2 C -0.157532 3 C -0.157508 4 C -0.105797 5 H 0.121508 6 H 0.121512 7 C 0.087823 8 H 0.165587 9 C 0.087856 10 H 0.165583 11 H 0.128106 12 H 0.128121 13 C -0.269651 14 H 0.126031 15 H 0.144882 16 C -0.269636 17 H 0.126033 18 H 0.144892 19 O -0.495583 20 O -0.495570 21 C 0.208125 22 H 0.149916 23 H 0.151121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015687 2 C -0.029411 3 C -0.029402 4 C 0.015715 7 C 0.253411 9 C 0.253438 13 C 0.001262 16 C 0.001290 19 O -0.495583 20 O -0.495570 21 C 0.509163 APT charges: 1 1 C -0.497426 2 C -0.482185 3 C -0.482205 4 C -0.497424 5 H 0.489251 6 H 0.489253 7 C -0.353763 8 H 0.483258 9 C -0.353785 10 H 0.483219 11 H 0.466561 12 H 0.466517 13 C -0.945839 14 H 0.407719 15 H 0.558171 16 C -0.945937 17 H 0.407829 18 H 0.558112 19 O -0.333030 20 O -0.332980 21 C -0.524127 22 H 0.634418 23 H 0.304394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008175 2 C -0.015668 3 C -0.015643 4 C -0.008171 7 C 0.129495 9 C 0.129433 13 C 0.020050 16 C 0.020004 19 O -0.333030 20 O -0.332980 21 C 0.414685 Electronic spatial extent (au): = 1410.9041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4384 Y= 0.0000 Z= -0.6643 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6257 YY= -66.2821 ZZ= -62.7798 XY= 0.0000 XZ= 3.8739 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0632 YY= -1.7196 ZZ= 1.7827 XY= 0.0000 XZ= 3.8739 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3719 YYY= 0.0007 ZZZ= -3.1498 XYY= -4.3884 XXY= -0.0033 XXZ= 2.3027 XZZ= 9.7993 YZZ= -0.0005 YYZ= -2.9586 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6936 YYYY= -455.1749 ZZZZ= -374.2146 XXXY= -0.0061 XXXZ= 9.5920 YYYX= 0.0055 YYYZ= -0.0031 ZZZX= 10.5858 ZZZY= -0.0026 XXYY= -266.3779 XXZZ= -239.5915 YYZZ= -133.3006 XXYZ= 0.0001 YYXZ= 2.6218 ZZXY= -0.0001 N-N= 6.586021073617D+02 E-N=-2.482273237668D+03 KE= 4.957890835166D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163905 29.027128 2 O -19.163898 29.027151 3 O -10.286454 15.889738 4 O -10.242681 15.882573 5 O -10.242145 15.893708 6 O -10.187137 15.883086 7 O -10.187130 15.887944 8 O -10.186836 15.885206 9 O -10.186670 15.891335 10 O -10.168971 15.876891 11 O -10.168463 15.886272 12 O -1.082298 2.281184 13 O -0.993382 2.765552 14 O -0.837186 1.387761 15 O -0.757764 1.701608 16 O -0.738132 1.479144 17 O -0.733939 1.508613 18 O -0.638591 1.878891 19 O -0.608258 1.657768 20 O -0.605054 1.474903 21 O -0.588935 1.404262 22 O -0.528066 1.220356 23 O -0.500991 1.094729 24 O -0.491874 1.131533 25 O -0.473671 1.379797 26 O -0.455844 1.073730 27 O -0.443108 1.579191 28 O -0.425368 1.499166 29 O -0.410450 1.463149 30 O -0.399139 1.225080 31 O -0.392710 1.412492 32 O -0.383719 1.619359 33 O -0.360431 1.478132 34 O -0.355796 1.406845 35 O -0.342290 2.175411 36 O -0.331814 1.831703 37 O -0.323124 1.600045 38 O -0.319418 1.390277 39 O -0.273365 1.543136 40 O -0.198843 1.477038 41 O -0.186863 1.722654 42 V 0.005915 1.530617 43 V 0.019100 1.559296 44 V 0.078062 0.905460 45 V 0.101092 1.301774 46 V 0.106977 1.765963 47 V 0.113315 0.960022 48 V 0.129695 1.412828 49 V 0.136532 1.020816 50 V 0.141426 1.650581 51 V 0.145588 1.326945 52 V 0.165781 1.506652 53 V 0.171154 1.265931 54 V 0.177474 2.081817 55 V 0.186052 1.325592 56 V 0.193997 1.257345 57 V 0.201047 1.189915 58 V 0.204917 1.857756 59 V 0.242645 1.294905 60 V 0.243552 1.344162 61 V 0.246191 1.479900 62 V 0.309011 1.659758 63 V 0.313268 1.479142 64 V 0.327751 1.969988 65 V 0.360819 2.360536 66 V 0.434730 1.985526 67 V 0.467525 1.773540 68 V 0.477481 1.914417 69 V 0.497658 1.772961 70 V 0.506204 2.037289 71 V 0.524940 2.185425 72 V 0.535785 2.539133 73 V 0.537505 1.838538 74 V 0.567305 1.920550 75 V 0.568551 2.043404 76 V 0.577411 1.970507 77 V 0.583391 2.334084 78 V 0.604428 2.045916 79 V 0.641463 2.022152 80 V 0.652264 2.614569 81 V 0.659459 2.489488 82 V 0.688221 2.482747 83 V 0.702217 2.264495 84 V 0.726613 2.406853 85 V 0.744891 2.523284 86 V 0.774375 2.631985 87 V 0.775914 2.353185 88 V 0.801066 2.692979 89 V 0.816233 2.476479 90 V 0.837229 2.554528 91 V 0.837935 2.585436 92 V 0.848576 2.555116 93 V 0.848775 2.770268 94 V 0.863251 2.746099 95 V 0.864885 2.527269 96 V 0.880528 2.371615 97 V 0.884232 2.798219 98 V 0.892377 2.699398 99 V 0.893265 2.452193 100 V 0.907808 2.747535 101 V 0.938236 2.572383 102 V 0.944832 2.524199 103 V 0.954399 2.755054 104 V 0.962560 2.530237 105 V 0.982522 2.441395 106 V 1.029859 2.689987 107 V 1.064491 2.450812 108 V 1.086262 2.994315 109 V 1.122025 2.877273 110 V 1.144953 2.503211 111 V 1.147220 2.553884 112 V 1.196581 2.585866 113 V 1.224649 2.451525 114 V 1.231768 2.877198 115 V 1.245484 2.478089 116 V 1.297363 2.511258 117 V 1.344863 2.607407 118 V 1.374669 3.124145 119 V 1.431266 2.578158 120 V 1.440095 2.656562 121 V 1.463621 2.576149 122 V 1.476324 2.705635 123 V 1.480452 2.654411 124 V 1.543881 2.793801 125 V 1.580731 2.915724 126 V 1.633088 2.802636 127 V 1.652849 2.866735 128 V 1.657407 2.802506 129 V 1.710502 2.860745 130 V 1.726753 2.975258 131 V 1.756313 2.871171 132 V 1.763784 3.101063 133 V 1.787070 3.000078 134 V 1.854154 3.079487 135 V 1.867178 3.244075 136 V 1.890515 3.359213 137 V 1.904232 3.244820 138 V 1.937038 3.850855 139 V 1.971112 3.351417 140 V 1.985204 3.390066 141 V 1.994307 3.626842 142 V 2.017022 3.348545 143 V 2.027819 3.710562 144 V 2.029068 3.573574 145 V 2.070539 3.515234 146 V 2.094940 3.415772 147 V 2.120250 3.509933 148 V 2.152068 3.660018 149 V 2.172359 3.668677 150 V 2.198716 3.524801 151 V 2.241623 3.550305 152 V 2.248925 3.642785 153 V 2.288143 3.667099 154 V 2.297481 3.636170 155 V 2.319316 3.622410 156 V 2.328075 3.671456 157 V 2.367138 3.733019 158 V 2.406994 3.698383 159 V 2.410551 3.830603 160 V 2.447972 3.862642 161 V 2.458515 3.838791 162 V 2.462191 3.861089 163 V 2.515029 3.921299 164 V 2.548413 4.010439 165 V 2.594689 4.320995 166 V 2.632917 4.380448 167 V 2.658536 4.255643 168 V 2.685515 4.264761 169 V 2.695442 4.394480 170 V 2.700873 4.328752 171 V 2.735160 4.248700 172 V 2.755507 4.280738 173 V 2.839755 4.447287 174 V 2.853349 4.627165 175 V 2.869601 4.634619 176 V 2.939307 4.756062 177 V 3.125320 4.954512 178 V 3.133000 4.821262 179 V 4.015979 10.859571 180 V 4.118489 10.602765 181 V 4.151376 10.153219 182 V 4.247226 10.260262 183 V 4.287172 10.375140 184 V 4.390009 10.568988 185 V 4.421280 10.507507 186 V 4.464740 10.424735 187 V 4.521889 10.546748 188 V 4.645712 10.712844 189 V 4.892641 11.636306 Total kinetic energy from orbitals= 4.957890835166D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.005 173.592 -16.427 0.006 165.687 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 0.004977331 0.015266955 0.013699011 2 6 -0.011015351 0.001650603 -0.018264364 3 6 -0.011031195 -0.001627536 -0.018266764 4 6 0.004986899 -0.015275671 0.013694285 5 1 -0.001484252 -0.000389745 -0.000140792 6 1 -0.001479515 0.000390966 -0.000141416 7 6 -0.004290249 -0.014642982 0.020481299 8 1 -0.000361120 0.003921941 -0.011766152 9 6 -0.004310525 0.014638908 0.020473863 10 1 -0.000359311 -0.003914613 -0.011768977 11 1 0.001640051 0.000146828 0.003607544 12 1 0.001651656 -0.000151872 0.003609546 13 6 0.014056568 0.008907598 -0.000095147 14 1 -0.000765415 0.000225960 0.004953611 15 1 -0.005670718 -0.002518015 -0.003752236 16 6 0.014050759 -0.008926683 -0.000091008 17 1 -0.000767191 -0.000223391 0.004950544 18 1 -0.005673354 0.002513598 -0.003756607 19 8 -0.003981760 0.018077460 -0.000472239 20 8 -0.003991225 -0.018068204 -0.000460764 21 6 0.022880023 -0.000003492 -0.021296369 22 1 -0.000563114 0.000000005 0.007629017 23 1 -0.008498991 0.000001382 -0.002825882 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880023 RMS 0.009298796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479108 RMS 0.003591444 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26150 0.28653 Eigenvalues --- 0.29814 0.29993 0.30414 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33971 0.35269 0.35272 Eigenvalues --- 0.35975 0.36064 0.37417 0.38793 0.39130 Eigenvalues --- 0.41545 0.41727 0.43885 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55191 -0.55185 -0.18632 0.18629 0.14235 D67 R13 D3 D33 D6 1 -0.14231 0.13195 0.12185 -0.12185 0.12041 RFO step: Lambda0=4.220182738D-03 Lambda=-1.19708388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929347 RMS(Int)= 0.00049647 Iteration 2 RMS(Cart)= 0.00048854 RMS(Int)= 0.00016084 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 0.01191 0.00000 -0.00452 -0.00466 2.61895 R2 2.66066 -0.01158 0.00000 0.00278 0.00249 2.66315 R3 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R4 4.04756 0.00084 0.00000 0.18365 0.18377 4.23133 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 2.85371 0.00360 0.00000 0.00562 0.00557 2.85928 R7 2.62358 0.01191 0.00000 -0.00451 -0.00465 2.61894 R8 4.04816 0.00083 0.00000 0.18357 0.18369 4.23184 R9 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R10 2.85364 0.00362 0.00000 0.00566 0.00562 2.85925 R11 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R12 2.02814 0.00529 0.00000 0.00885 0.00885 2.03700 R13 2.64440 0.00248 0.00000 -0.02292 -0.02276 2.62163 R14 2.66731 -0.00894 0.00000 -0.03079 -0.03087 2.63644 R15 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R16 2.66724 -0.00893 0.00000 -0.03076 -0.03084 2.63640 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91501 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R21 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R22 2.74588 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R23 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R24 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.06021 -0.00030 0.00000 0.00497 0.00481 2.06502 A2 2.10994 -0.00011 0.00000 -0.00751 -0.00760 2.10234 A3 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09470 A4 1.70235 0.00252 0.00000 0.00319 0.00320 1.70555 A5 2.09652 -0.00076 0.00000 -0.00751 -0.00765 2.08886 A6 2.09445 0.00006 0.00000 0.00585 0.00600 2.10045 A7 1.71226 0.00002 0.00000 0.00307 0.00326 1.71552 A8 1.66241 0.00102 0.00000 -0.01266 -0.01283 1.64958 A9 2.01603 -0.00079 0.00000 0.00428 0.00427 2.02030 A10 1.70219 0.00253 0.00000 0.00323 0.00324 1.70543 A11 2.09652 -0.00076 0.00000 -0.00752 -0.00766 2.08886 A12 2.09464 0.00005 0.00000 0.00579 0.00593 2.10057 A13 1.71244 0.00001 0.00000 0.00303 0.00322 1.71566 A14 1.66212 0.00102 0.00000 -0.01262 -0.01278 1.64934 A15 2.01595 -0.00078 0.00000 0.00433 0.00432 2.02027 A16 2.06024 -0.00029 0.00000 0.00498 0.00482 2.06507 A17 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A18 2.10993 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A19 1.53327 0.00226 0.00000 0.00128 0.00045 1.53372 A20 1.88254 -0.00061 0.00000 -0.00882 -0.00860 1.87393 A21 1.77896 0.00558 0.00000 0.01669 0.01661 1.79556 A22 2.29951 -0.00319 0.00000 -0.03813 -0.03821 2.26130 A23 1.94725 0.00302 0.00000 0.03838 0.03851 1.98576 A24 1.90618 -0.00306 0.00000 -0.00136 -0.00145 1.90474 A25 1.88254 -0.00062 0.00000 -0.00887 -0.00866 1.87388 A26 1.53316 0.00226 0.00000 0.00129 0.00046 1.53362 A27 1.77895 0.00558 0.00000 0.01671 0.01662 1.79557 A28 2.29954 -0.00319 0.00000 -0.03812 -0.03820 2.26134 A29 1.90619 -0.00306 0.00000 -0.00135 -0.00143 1.90476 A30 1.94729 0.00302 0.00000 0.03837 0.03850 1.98579 A31 1.93897 -0.00149 0.00000 -0.00836 -0.00829 1.93068 A32 1.87874 0.00170 0.00000 0.00321 0.00326 1.88201 A33 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A34 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A35 1.92716 0.00171 0.00000 0.00916 0.00915 1.93631 A36 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A37 1.96891 -0.00151 0.00000 -0.00031 -0.00052 1.96839 A38 1.93896 -0.00148 0.00000 -0.00834 -0.00827 1.93069 A39 1.87868 0.00169 0.00000 0.00320 0.00326 1.88194 A40 1.92716 0.00171 0.00000 0.00916 0.00915 1.93631 A41 1.90601 0.00023 0.00000 -0.00328 -0.00314 1.90287 A42 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A43 1.86976 0.00120 0.00000 -0.00281 -0.00281 1.86695 A44 1.86979 0.00119 0.00000 -0.00283 -0.00284 1.86695 A45 1.85870 0.00364 0.00000 0.01217 0.01208 1.87078 A46 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A47 1.89742 0.00171 0.00000 0.01534 0.01504 1.91246 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89742 0.00171 0.00000 0.01533 0.01503 1.91245 A50 2.03078 -0.00764 0.00000 -0.07378 -0.07370 1.95709 D1 -1.13631 0.00079 0.00000 -0.00658 -0.00637 -1.14269 D2 -2.95071 -0.00061 0.00000 -0.01014 -0.01009 -2.96080 D3 0.61848 0.00355 0.00000 -0.01815 -0.01811 0.60037 D4 1.81395 -0.00074 0.00000 -0.03453 -0.03437 1.77958 D5 -0.00044 -0.00214 0.00000 -0.03809 -0.03809 -0.03853 D6 -2.71444 0.00202 0.00000 -0.04610 -0.04611 -2.76055 D7 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D8 2.95172 -0.00154 0.00000 -0.02832 -0.02845 2.92327 D9 -2.95183 0.00155 0.00000 0.02841 0.02853 -2.92330 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 -2.95424 -0.00332 0.00000 -0.04675 -0.04670 -3.00094 D12 0.99938 -0.00063 0.00000 -0.00383 -0.00372 0.99566 D13 -1.00651 0.00050 0.00000 -0.00650 -0.00626 -1.01277 D14 -0.82465 -0.00347 0.00000 -0.05300 -0.05305 -0.87770 D15 3.12897 -0.00079 0.00000 -0.01008 -0.01006 3.11891 D16 1.12308 0.00034 0.00000 -0.01275 -0.01261 1.11047 D17 1.21283 -0.00407 0.00000 -0.05069 -0.05075 1.16208 D18 -1.11673 -0.00138 0.00000 -0.00776 -0.00777 -1.12450 D19 -3.12262 -0.00025 0.00000 -0.01043 -0.01031 -3.13293 D20 -0.58873 -0.00301 0.00000 0.01887 0.01879 -0.56994 D21 -2.76346 -0.00298 0.00000 0.01346 0.01350 -2.74996 D22 1.51520 -0.00251 0.00000 0.01674 0.01675 1.53195 D23 1.18869 0.00059 0.00000 0.01616 0.01596 1.20465 D24 -0.98604 0.00062 0.00000 0.01075 0.01067 -0.97537 D25 -2.99057 0.00109 0.00000 0.01403 0.01392 -2.97665 D26 2.96158 0.00097 0.00000 0.01403 0.01391 2.97549 D27 0.78685 0.00100 0.00000 0.00862 0.00862 0.79547 D28 -1.21767 0.00147 0.00000 0.01190 0.01187 -1.20580 D29 1.13624 -0.00079 0.00000 0.00656 0.00636 1.14260 D30 -1.81410 0.00074 0.00000 0.03454 0.03438 -1.77972 D31 2.95074 0.00060 0.00000 0.01010 0.01005 2.96079 D32 0.00040 0.00213 0.00000 0.03808 0.03807 0.03847 D33 -0.61817 -0.00355 0.00000 0.01807 0.01804 -0.60013 D34 2.71467 -0.00202 0.00000 0.04605 0.04606 2.76073 D35 -0.99933 0.00063 0.00000 0.00379 0.00368 -0.99565 D36 2.95430 0.00332 0.00000 0.04671 0.04666 3.00096 D37 1.00656 -0.00049 0.00000 0.00647 0.00623 1.01279 D38 -3.12893 0.00079 0.00000 0.01005 0.01004 -3.11889 D39 0.82471 0.00347 0.00000 0.05297 0.05302 0.87772 D40 -1.12304 -0.00034 0.00000 0.01273 0.01259 -1.11045 D41 1.11688 0.00137 0.00000 0.00768 0.00769 1.12457 D42 -1.21267 0.00406 0.00000 0.05060 0.05067 -1.16200 D43 3.12277 0.00024 0.00000 0.01036 0.01024 3.13301 D44 2.76274 0.00298 0.00000 -0.01340 -0.01343 2.74931 D45 -1.51592 0.00251 0.00000 -0.01668 -0.01668 -1.53261 D46 0.58805 0.00301 0.00000 -0.01881 -0.01873 0.56932 D47 0.98564 -0.00062 0.00000 -0.01074 -0.01066 0.97498 D48 2.99016 -0.00109 0.00000 -0.01402 -0.01391 2.97625 D49 -1.18906 -0.00059 0.00000 -0.01615 -0.01595 -1.20501 D50 -0.78729 -0.00100 0.00000 -0.00860 -0.00860 -0.79589 D51 1.21723 -0.00147 0.00000 -0.01188 -0.01185 1.20538 D52 -2.96198 -0.00097 0.00000 -0.01401 -0.01389 -2.97588 D53 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D54 1.80765 0.00091 0.00000 -0.02779 -0.02745 1.78020 D55 -1.92012 -0.00472 0.00000 -0.01436 -0.01431 -1.93443 D56 -1.80783 -0.00091 0.00000 0.02782 0.02749 -1.78035 D57 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D58 2.55525 -0.00564 0.00000 0.01343 0.01315 2.56839 D59 1.92010 0.00473 0.00000 0.01442 0.01437 1.93447 D60 -2.55542 0.00564 0.00000 -0.01339 -0.01311 -2.56853 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D62 1.89175 0.00059 0.00000 0.01092 0.01100 1.90275 D63 -2.77836 0.00602 0.00000 0.02784 0.02793 -2.75043 D64 -0.09668 -0.00019 0.00000 0.01346 0.01336 -0.08332 D65 -1.89173 -0.00059 0.00000 -0.01092 -0.01101 -1.90274 D66 0.09670 0.00018 0.00000 -0.01351 -0.01341 0.08329 D67 2.77850 -0.00602 0.00000 -0.02786 -0.02795 2.75055 D68 0.00041 0.00000 0.00000 -0.00004 -0.00004 0.00038 D69 2.18159 -0.00177 0.00000 -0.00418 -0.00425 2.17733 D70 -2.08781 -0.00133 0.00000 -0.00163 -0.00167 -2.08948 D71 -2.18072 0.00176 0.00000 0.00412 0.00419 -2.17653 D72 0.00045 0.00000 0.00000 -0.00003 -0.00003 0.00042 D73 2.01424 0.00044 0.00000 0.00253 0.00256 2.01680 D74 2.08869 0.00132 0.00000 0.00157 0.00160 2.09030 D75 -2.01332 -0.00044 0.00000 -0.00258 -0.00261 -2.01593 D76 0.00047 0.00000 0.00000 -0.00002 -0.00002 0.00045 D77 0.15295 0.00084 0.00000 -0.02009 -0.02010 0.13285 D78 2.17579 0.00393 0.00000 0.01702 0.01729 2.19308 D79 -1.88867 -0.00396 0.00000 -0.05224 -0.05246 -1.94113 D80 -0.15295 -0.00084 0.00000 0.02011 0.02012 -0.13284 D81 -2.17581 -0.00393 0.00000 -0.01699 -0.01726 -2.19307 D82 1.88866 0.00396 0.00000 0.05227 0.05249 1.94115 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190866 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.003655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.913698 0.879744 0.033125 2 6 0 -3.538260 0.222327 -1.127711 3 6 0 -3.537939 2.946443 -1.127622 4 6 0 -3.913548 2.289021 0.033144 5 1 0 -4.390546 0.335982 0.844648 6 1 0 -4.390275 2.832853 0.844694 7 6 0 -5.242793 0.890757 -2.416681 8 1 0 -4.890446 0.204164 -3.169261 9 6 0 -5.242756 2.278066 -2.416716 10 1 0 -4.890263 2.964625 -3.169250 11 1 0 -3.689440 4.021412 -1.211571 12 1 0 -3.689967 -0.852604 -1.211736 13 6 0 -2.471909 2.360529 -2.027406 14 1 0 -2.569342 2.753697 -3.050448 15 1 0 -1.493446 2.719860 -1.669610 16 6 0 -2.471900 0.808094 -2.027226 17 1 0 -2.568896 0.414694 -3.050216 18 1 0 -1.493589 0.448869 -1.668910 19 8 0 -6.359765 0.433520 -1.716871 20 8 0 -6.359663 2.735421 -1.716924 21 6 0 -7.012030 1.584508 -1.173893 22 1 0 -8.063925 1.584551 -1.490024 23 1 0 -6.908706 1.584533 -0.081942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385889 0.000000 3 C 2.399953 2.724116 0.000000 4 C 1.409277 2.399926 1.385881 0.000000 5 H 1.087029 2.151629 3.381020 2.168047 0.000000 6 H 2.168042 3.380999 2.151607 1.087031 2.496871 7 C 2.787142 2.239124 2.965475 3.118281 3.416192 8 H 3.415512 2.448808 3.676637 3.944155 4.047066 9 C 3.118240 2.965283 2.239395 2.787244 3.890302 10 H 3.944061 3.676410 2.448950 3.415515 4.823988 11 H 3.386685 3.803016 1.088833 2.144929 4.278082 12 H 2.144939 1.088831 3.803018 3.386668 2.476341 13 C 2.918436 2.553128 1.513052 2.515811 4.003581 14 H 3.850639 3.323185 2.161618 3.395786 4.932941 15 H 3.484674 3.273010 2.127215 2.990299 4.516366 16 C 2.515742 1.513068 2.553088 2.918324 3.485937 17 H 3.395844 2.161643 3.323427 3.850754 4.300532 18 H 2.989900 2.127181 3.272650 3.484157 3.837067 19 O 3.040534 2.890087 3.824225 3.534037 3.232448 20 O 3.533972 3.824020 2.890317 3.040640 4.024473 21 C 3.399006 3.731587 3.731797 3.399098 3.536312 22 H 4.476731 4.740102 4.740320 4.476823 4.528061 23 H 3.078967 3.782742 3.782898 3.079045 2.959489 6 7 8 9 10 6 H 0.000000 7 C 3.890384 0.000000 8 H 4.824107 1.077931 0.000000 9 C 3.416330 1.387309 2.234170 0.000000 10 H 4.047110 2.234182 2.760461 1.077925 0.000000 11 H 2.476301 3.696782 4.454924 2.627626 2.528099 12 H 4.278076 2.627255 2.527808 3.696515 4.454639 13 C 3.485997 3.160628 3.435559 2.799278 2.741747 14 H 4.300488 3.319571 3.449893 2.788366 2.333512 15 H 3.837462 4.238082 4.485230 3.848463 3.721182 16 C 4.003465 2.799350 2.741959 3.160722 3.435596 17 H 4.933076 2.788858 2.334114 3.320091 3.450371 18 H 4.515792 3.848501 3.721501 4.238092 4.485247 19 O 4.024588 1.395143 2.078687 2.267123 3.267313 20 O 3.232625 2.267123 3.267284 1.395122 2.078683 21 C 3.536475 2.270684 3.223036 2.270674 3.223052 22 H 4.528230 3.049398 3.846593 3.049380 3.846627 23 H 2.959637 2.950863 3.938316 2.950856 3.938304 11 12 13 14 15 11 H 0.000000 12 H 4.874016 0.000000 13 C 2.215062 3.531743 0.000000 14 H 2.498638 4.200247 1.100314 0.000000 15 H 2.593497 4.218632 1.102055 1.750831 0.000000 16 C 3.531728 2.215092 1.552435 2.200420 2.177179 17 H 4.200553 2.498571 2.200414 2.339003 2.894211 18 H 4.218291 2.593630 2.177171 2.894499 2.270991 19 O 4.500993 3.006177 4.350313 4.639931 5.376862 20 O 3.006534 4.500713 3.918109 4.018104 4.866472 21 C 4.120622 4.120321 4.684377 4.962453 5.655928 22 H 5.015171 5.014846 5.671117 5.830289 6.670260 23 H 4.192626 4.192416 4.906339 5.386006 5.756275 16 17 18 19 20 16 C 0.000000 17 H 1.100310 0.000000 18 H 1.102055 1.750846 0.000000 19 O 3.918178 4.018564 4.866437 0.000000 20 O 4.350354 4.640405 5.376737 2.301902 0.000000 21 C 4.684418 4.962911 5.655785 1.430051 1.430058 22 H 5.671174 5.830790 6.670164 2.068936 2.068935 23 H 4.906346 5.386383 5.756013 2.073442 2.073441 21 22 23 21 C 0.000000 22 H 1.098373 0.000000 23 H 1.096829 1.821326 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700211 0.704668 1.465554 2 6 0 -1.042156 1.362061 0.294402 3 6 0 -1.042430 -1.362054 0.294521 4 6 0 -0.700335 -0.704609 1.465589 5 1 0 -0.246883 1.248450 2.290434 6 1 0 -0.247110 -1.248421 2.290508 7 6 0 0.698716 0.693646 -0.945057 8 1 0 0.368121 1.380222 -1.707459 9 6 0 0.698705 -0.693663 -0.945074 10 1 0 0.367989 -1.380239 -1.707414 11 1 0 -0.888560 -2.437021 0.214975 12 1 0 -0.888118 2.436995 0.214755 13 6 0 -2.082181 -0.776173 -0.635525 14 1 0 -1.955391 -1.169353 -1.655341 15 1 0 -3.070513 -1.135517 -0.305982 16 6 0 -2.082224 0.776262 -0.635368 17 1 0 -1.955886 1.169650 -1.655156 18 1 0 -3.070432 1.135473 -0.305311 19 8 0 1.795114 1.150914 -0.213454 20 8 0 1.795055 -1.150988 -0.213477 21 6 0 2.431531 -0.000054 0.348055 22 1 0 3.492074 -0.000083 0.062274 23 1 0 2.296879 -0.000066 1.436587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376246 1.0404426 0.9659779 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 653.9156419701 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= 1.04D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000008 0.013854 -0.000009 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121884 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002931341 0.004712889 0.004935602 2 6 -0.004618575 0.000727931 -0.006807429 3 6 -0.004625166 -0.000722336 -0.006809979 4 6 0.002936482 -0.004714629 0.004934782 5 1 -0.000910868 -0.000057230 -0.000293270 6 1 -0.000908610 0.000057849 -0.000292848 7 6 -0.000435172 -0.006641663 0.006956584 8 1 -0.000158398 0.002438954 -0.004636443 9 6 -0.000442509 0.006642625 0.006954325 10 1 -0.000158940 -0.002435851 -0.004637024 11 1 0.000901296 0.000169375 0.001925342 12 1 0.000906110 -0.000171364 0.001927455 13 6 0.004727296 0.002876404 0.000222528 14 1 -0.000432382 0.000036438 0.001383973 15 1 -0.001479964 -0.000607745 -0.001112257 16 6 0.004724753 -0.002882979 0.000222522 17 1 -0.000434102 -0.000035236 0.001382915 18 1 -0.001480466 0.000606002 -0.001114493 19 8 -0.001787453 0.004431959 -0.000188602 20 8 -0.001788577 -0.004430819 -0.000185244 21 6 0.005965895 -0.000000878 -0.006588111 22 1 -0.000466011 -0.000000137 0.002490693 23 1 -0.002965979 0.000000441 -0.000671021 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956584 RMS 0.003211562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890926 RMS 0.001175218 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25518 0.25893 0.26143 0.28658 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32137 0.32741 0.33971 0.35269 0.35272 Eigenvalues --- 0.35975 0.36066 0.37512 0.38793 0.39128 Eigenvalues --- 0.41542 0.41743 0.43865 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55907 -0.55901 -0.17958 0.17955 0.14574 D67 R13 D3 D33 D6 1 -0.14570 0.12719 0.11963 -0.11963 0.11606 RFO step: Lambda0=5.919431240D-04 Lambda=-2.37012604D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504591 RMS(Int)= 0.00048805 Iteration 2 RMS(Cart)= 0.00053725 RMS(Int)= 0.00009794 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61440 R2 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 4.23133 0.00085 0.00000 0.11077 0.11080 4.34213 R5 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 2.85928 0.00121 0.00000 0.00296 0.00295 2.86224 R7 2.61894 0.00389 0.00000 -0.00449 -0.00454 2.61439 R8 4.23184 0.00085 0.00000 0.11055 0.11059 4.34243 R9 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85925 0.00122 0.00000 0.00299 0.00298 2.86223 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03700 0.00163 0.00000 0.00459 0.00459 2.04158 R13 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R14 2.63644 -0.00146 0.00000 -0.01140 -0.01142 2.62502 R15 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R16 2.63640 -0.00146 0.00000 -0.01138 -0.01140 2.62500 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R19 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R20 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R23 2.70242 -0.00359 0.00000 -0.01189 -0.01185 2.69057 R24 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 A1 2.06502 -0.00011 0.00000 0.00319 0.00313 2.06815 A2 2.10234 -0.00008 0.00000 -0.00574 -0.00590 2.09644 A3 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09118 A4 1.70555 0.00112 0.00000 0.00240 0.00243 1.70798 A5 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A6 2.10045 -0.00011 0.00000 0.00312 0.00318 2.10363 A7 1.71552 0.00007 0.00000 0.01322 0.01330 1.72883 A8 1.64958 0.00032 0.00000 -0.00915 -0.00924 1.64035 A9 2.02030 -0.00020 0.00000 0.00408 0.00411 2.02441 A10 1.70543 0.00112 0.00000 0.00246 0.00248 1.70792 A11 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07907 A12 2.10057 -0.00011 0.00000 0.00305 0.00311 2.10369 A13 1.71566 0.00006 0.00000 0.01317 0.01326 1.72892 A14 1.64934 0.00032 0.00000 -0.00905 -0.00913 1.64022 A15 2.02027 -0.00019 0.00000 0.00410 0.00413 2.02440 A16 2.06507 -0.00011 0.00000 0.00317 0.00311 2.06818 A17 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A18 2.10231 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A19 1.53372 0.00095 0.00000 0.01022 0.00986 1.54357 A20 1.87393 -0.00033 0.00000 -0.00521 -0.00514 1.86879 A21 1.79556 0.00236 0.00000 0.01201 0.01201 1.80757 A22 2.26130 -0.00151 0.00000 -0.03790 -0.03787 2.22344 A23 1.98576 0.00117 0.00000 0.02805 0.02799 2.01374 A24 1.90474 -0.00104 0.00000 0.00229 0.00216 1.90690 A25 1.87388 -0.00034 0.00000 -0.00522 -0.00514 1.86874 A26 1.53362 0.00095 0.00000 0.01026 0.00990 1.54351 A27 1.79557 0.00236 0.00000 0.01204 0.01204 1.80760 A28 2.26134 -0.00151 0.00000 -0.03792 -0.03788 2.22346 A29 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A30 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A31 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A32 1.88201 0.00060 0.00000 0.00301 0.00303 1.88504 A33 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A34 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A35 1.93631 0.00054 0.00000 0.00176 0.00176 1.93808 A36 1.90288 0.00005 0.00000 0.00063 0.00066 1.90354 A37 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A38 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A39 1.88194 0.00060 0.00000 0.00303 0.00305 1.88500 A40 1.93631 0.00054 0.00000 0.00176 0.00176 1.93807 A41 1.90287 0.00005 0.00000 0.00063 0.00067 1.90354 A42 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83824 A43 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A44 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A45 1.87078 0.00096 0.00000 0.00816 0.00776 1.87854 A46 1.90452 0.00032 0.00000 0.00996 0.00990 1.91442 A47 1.91246 0.00062 0.00000 0.00443 0.00447 1.91693 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A50 1.95709 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.14269 0.00029 0.00000 -0.00342 -0.00334 -1.14603 D2 -2.96080 -0.00040 0.00000 -0.01784 -0.01777 -2.97857 D3 0.60037 0.00134 0.00000 -0.01202 -0.01201 0.58836 D4 1.77958 -0.00043 0.00000 -0.03391 -0.03385 1.74574 D5 -0.03853 -0.00112 0.00000 -0.04832 -0.04828 -0.08681 D6 -2.76055 0.00062 0.00000 -0.04251 -0.04252 -2.80306 D7 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D8 2.92327 -0.00073 0.00000 -0.03064 -0.03070 2.89257 D9 -2.92330 0.00073 0.00000 0.03072 0.03078 -2.89252 D10 0.00001 0.00000 0.00000 0.00003 0.00002 0.00004 D11 -3.00094 -0.00161 0.00000 -0.04065 -0.04065 -3.04159 D12 0.99566 -0.00028 0.00000 -0.00279 -0.00276 0.99290 D13 -1.01277 -0.00004 0.00000 -0.00871 -0.00854 -1.02131 D14 -0.87770 -0.00164 0.00000 -0.04682 -0.04684 -0.92453 D15 3.11891 -0.00031 0.00000 -0.00896 -0.00894 3.10996 D16 1.11047 -0.00007 0.00000 -0.01489 -0.01473 1.09575 D17 1.16208 -0.00176 0.00000 -0.04237 -0.04241 1.11967 D18 -1.12450 -0.00043 0.00000 -0.00451 -0.00452 -1.12902 D19 -3.13293 -0.00020 0.00000 -0.01043 -0.01030 3.13995 D20 -0.56994 -0.00117 0.00000 0.01232 0.01229 -0.55764 D21 -2.74996 -0.00111 0.00000 0.01430 0.01430 -2.73566 D22 1.53195 -0.00098 0.00000 0.01532 0.01531 1.54726 D23 1.20465 0.00033 0.00000 0.01015 0.01010 1.21475 D24 -0.97537 0.00039 0.00000 0.01213 0.01210 -0.96327 D25 -2.97665 0.00052 0.00000 0.01315 0.01311 -2.96354 D26 2.97549 0.00053 0.00000 0.02109 0.02108 2.99657 D27 0.79547 0.00059 0.00000 0.02307 0.02308 0.81856 D28 -1.20580 0.00072 0.00000 0.02409 0.02410 -1.18171 D29 1.14260 -0.00029 0.00000 0.00343 0.00335 1.14594 D30 -1.77972 0.00043 0.00000 0.03395 0.03389 -1.74584 D31 2.96079 0.00039 0.00000 0.01783 0.01776 2.97855 D32 0.03847 0.00112 0.00000 0.04834 0.04830 0.08677 D33 -0.60013 -0.00134 0.00000 0.01189 0.01188 -0.58826 D34 2.76073 -0.00062 0.00000 0.04240 0.04242 2.80315 D35 -0.99565 0.00028 0.00000 0.00270 0.00266 -0.99299 D36 3.00096 0.00161 0.00000 0.04056 0.04055 3.04151 D37 1.01279 0.00004 0.00000 0.00862 0.00845 1.02123 D38 -3.11889 0.00031 0.00000 0.00887 0.00885 -3.11004 D39 0.87772 0.00164 0.00000 0.04673 0.04674 0.92446 D40 -1.11045 0.00007 0.00000 0.01479 0.01463 -1.09582 D41 1.12457 0.00043 0.00000 0.00438 0.00439 1.12896 D42 -1.16200 0.00176 0.00000 0.04224 0.04228 -1.11972 D43 3.13301 0.00019 0.00000 0.01030 0.01018 -3.14000 D44 2.74931 0.00111 0.00000 -0.01407 -0.01407 2.73524 D45 -1.53261 0.00098 0.00000 -0.01509 -0.01508 -1.54769 D46 0.56932 0.00117 0.00000 -0.01210 -0.01208 0.55724 D47 0.97498 -0.00039 0.00000 -0.01202 -0.01199 0.96299 D48 2.97625 -0.00052 0.00000 -0.01304 -0.01300 2.96325 D49 -1.20501 -0.00033 0.00000 -0.01005 -0.01000 -1.21500 D50 -0.79589 -0.00059 0.00000 -0.02296 -0.02298 -0.81886 D51 1.20538 -0.00072 0.00000 -0.02398 -0.02399 1.18139 D52 -2.97588 -0.00053 0.00000 -0.02099 -0.02099 -2.99686 D53 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D54 1.78020 0.00026 0.00000 -0.00924 -0.00919 1.77101 D55 -1.93443 -0.00208 0.00000 -0.01238 -0.01235 -1.94678 D56 -1.78035 -0.00026 0.00000 0.00939 0.00934 -1.77100 D57 -0.00016 0.00000 0.00000 0.00010 0.00010 -0.00005 D58 2.56839 -0.00234 0.00000 -0.00304 -0.00305 2.56534 D59 1.93447 0.00208 0.00000 0.01246 0.01242 1.94689 D60 -2.56853 0.00234 0.00000 0.00317 0.00318 -2.56535 D61 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D62 1.90275 0.00032 0.00000 0.03269 0.03267 1.93542 D63 -2.75043 0.00275 0.00000 0.05678 0.05704 -2.69339 D64 -0.08332 -0.00001 0.00000 0.03191 0.03180 -0.05152 D65 -1.90274 -0.00032 0.00000 -0.03274 -0.03271 -1.93545 D66 0.08329 0.00001 0.00000 -0.03195 -0.03184 0.05145 D67 2.75055 -0.00275 0.00000 -0.05688 -0.05714 2.69341 D68 0.00038 0.00000 0.00000 -0.00012 -0.00012 0.00026 D69 2.17733 -0.00068 0.00000 -0.00624 -0.00626 2.17108 D70 -2.08948 -0.00051 0.00000 -0.00453 -0.00453 -2.09401 D71 -2.17653 0.00068 0.00000 0.00598 0.00600 -2.17053 D72 0.00042 0.00000 0.00000 -0.00013 -0.00013 0.00029 D73 2.01680 0.00017 0.00000 0.00158 0.00159 2.01839 D74 2.09030 0.00051 0.00000 0.00427 0.00427 2.09457 D75 -2.01593 -0.00017 0.00000 -0.00185 -0.00187 -2.01780 D76 0.00045 0.00000 0.00000 -0.00014 -0.00014 0.00031 D77 0.13285 0.00015 0.00000 -0.05046 -0.05046 0.08239 D78 2.19308 0.00124 0.00000 -0.02876 -0.02872 2.16435 D79 -1.94113 -0.00148 0.00000 -0.06287 -0.06286 -2.00399 D80 -0.13284 -0.00015 0.00000 0.05048 0.05047 -0.08237 D81 -2.19307 -0.00124 0.00000 0.02878 0.02874 -2.16433 D82 1.94115 0.00148 0.00000 0.06289 0.06287 2.00402 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217483 0.001800 NO RMS Displacement 0.035021 0.001200 NO Predicted change in Energy=-9.741259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864445 0.878850 0.057133 2 6 0 -3.504876 0.218752 -1.104328 3 6 0 -3.504606 2.950013 -1.104321 4 6 0 -3.864289 2.289963 0.057132 5 1 0 -4.357132 0.338210 0.861826 6 1 0 -4.356829 2.830710 0.861843 7 6 0 -5.271834 0.893413 -2.409081 8 1 0 -4.909531 0.237321 -3.187192 9 6 0 -5.271812 2.275478 -2.409079 10 1 0 -4.909452 2.931577 -3.187156 11 1 0 -3.646686 4.027685 -1.167070 12 1 0 -3.647158 -0.858891 -1.167108 13 6 0 -2.459947 2.363212 -2.030846 14 1 0 -2.588324 2.757486 -3.047852 15 1 0 -1.474758 2.722116 -1.702527 16 6 0 -2.459967 0.805365 -2.030696 17 1 0 -2.588061 0.410903 -3.047663 18 1 0 -1.474887 0.446503 -1.702007 19 8 0 -6.383802 0.435292 -1.713916 20 8 0 -6.383722 2.733644 -1.713873 21 6 0 -7.056833 1.584479 -1.210374 22 1 0 -8.100361 1.584521 -1.557589 23 1 0 -7.023793 1.584463 -0.113662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383478 0.000000 3 C 2.401703 2.731261 0.000000 4 C 1.411113 2.401684 1.383477 0.000000 5 H 1.087457 2.146246 3.378468 2.167895 0.000000 6 H 2.167892 3.378458 2.146233 1.087457 2.492500 7 C 2.839572 2.297757 3.009169 3.164450 3.441477 8 H 3.468345 2.512315 3.697413 3.978883 4.087771 9 C 3.164405 3.009080 2.297914 2.839635 3.910047 10 H 3.978837 3.697354 2.512396 3.468348 4.839924 11 H 3.385448 3.812089 1.088807 2.136750 4.270057 12 H 2.136756 1.088807 3.812088 3.385439 2.460424 13 C 2.921575 2.559105 1.514629 2.517379 4.008428 14 H 3.846907 3.326037 2.157303 3.389335 4.926171 15 H 3.493513 3.278117 2.128396 2.998835 4.535085 16 C 2.517338 1.514631 2.559093 2.921503 3.490580 17 H 3.389379 2.157318 3.326216 3.846996 4.291736 18 H 2.998581 2.128367 3.277889 3.493159 3.859054 19 O 3.111354 2.950712 3.871072 3.595047 3.278912 20 O 3.594925 3.870915 2.950877 3.111407 4.059483 21 C 3.506541 3.806948 3.807131 3.506653 3.624305 22 H 4.587841 4.815522 4.815701 4.587949 4.628026 23 H 3.241688 3.902482 3.902666 3.241815 3.100936 6 7 8 9 10 6 H 0.000000 7 C 3.910153 0.000000 8 H 4.840024 1.080360 0.000000 9 C 3.441571 1.382065 2.211513 0.000000 10 H 4.087782 2.211523 2.694255 1.080358 0.000000 11 H 2.460395 3.742641 4.476889 2.693298 2.622362 12 H 4.270063 2.693072 2.622214 3.742494 4.476787 13 C 3.490612 3.195322 3.443401 2.838546 2.767701 14 H 4.291700 3.329267 3.429088 2.800262 2.331812 15 H 3.859290 4.273308 4.491781 3.887971 3.747681 16 C 4.008353 2.838578 2.767765 3.195446 3.443567 17 H 4.926281 2.800579 2.332129 3.329707 3.429593 18 H 4.534685 3.887993 3.747842 4.273376 4.491937 19 O 4.059702 1.389100 2.093611 2.259658 3.252011 20 O 3.279029 2.259659 3.252005 1.389090 2.093612 21 C 3.624527 2.258470 3.214583 2.258467 3.214589 22 H 4.628247 3.033683 3.827786 3.033668 3.827786 23 H 3.101199 2.969151 3.966293 2.969155 3.966298 11 12 13 14 15 11 H 0.000000 12 H 4.886577 0.000000 13 C 2.219219 3.540828 0.000000 14 H 2.504172 4.211474 1.098287 0.000000 15 H 2.590076 4.222512 1.098727 1.746763 0.000000 16 C 3.540833 2.219224 1.557847 2.204962 2.179969 17 H 4.211702 2.504107 2.204958 2.346583 2.896643 18 H 4.222290 2.590161 2.179966 2.896841 2.275613 19 O 4.549301 3.076220 4.383373 4.645171 5.415570 20 O 3.076508 4.549071 3.953948 4.023072 4.908990 21 C 4.195264 4.194974 4.734021 4.971905 5.718040 22 H 5.094779 5.094483 5.713545 5.829174 6.724116 23 H 4.299285 4.298999 5.011061 5.445992 5.883071 16 17 18 19 20 16 C 0.000000 17 H 1.098285 0.000000 18 H 1.098728 1.746773 0.000000 19 O 3.953958 4.023322 4.908942 0.000000 20 O 4.383433 4.645553 5.415516 2.298352 0.000000 21 C 4.734038 4.972206 5.717938 1.423782 1.423787 22 H 5.713576 5.829507 6.724050 2.071652 2.071656 23 H 5.011040 5.446221 5.882869 2.071473 2.071469 21 22 23 21 C 0.000000 22 H 1.099777 0.000000 23 H 1.097210 1.801090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771830 0.705514 1.471803 2 6 0 -1.079650 1.365622 0.295573 3 6 0 -1.079852 -1.365639 0.295528 4 6 0 -0.771950 -0.705599 1.471774 5 1 0 -0.315259 1.246153 2.297524 6 1 0 -0.315500 -1.246347 2.297490 7 6 0 0.743348 0.691025 -0.929695 8 1 0 0.415827 1.347120 -1.723072 9 6 0 0.743360 -0.691040 -0.929716 10 1 0 0.415813 -1.347135 -1.723079 11 1 0 -0.935108 -2.443307 0.239113 12 1 0 -0.934755 2.443270 0.239169 13 6 0 -2.082489 -0.778848 -0.676323 14 1 0 -1.909210 -1.173103 -1.686655 15 1 0 -3.081236 -1.137782 -0.391940 16 6 0 -2.082514 0.778999 -0.676148 17 1 0 -1.909540 1.173480 -1.686443 18 1 0 -3.081188 1.137832 -0.391381 19 8 0 1.823442 1.149161 -0.185984 20 8 0 1.823418 -1.149191 -0.185979 21 6 0 2.473553 -0.000017 0.346839 22 1 0 3.531428 -0.000029 0.046156 23 1 0 2.391999 -0.000020 1.441014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281877 1.0116612 0.9432018 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 650.1570400193 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= 1.10D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000014 0.008542 -0.000004 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149027 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.000393525 0.000459761 0.000595148 2 6 -0.000537045 0.000002610 -0.000935157 3 6 -0.000537280 -0.000004808 -0.000934321 4 6 0.000394539 -0.000458264 0.000593768 5 1 0.000031166 0.000000607 0.000052796 6 1 0.000031061 -0.000000519 0.000052894 7 6 0.000668207 -0.001225406 0.000489121 8 1 -0.000239604 0.000255327 -0.000524643 9 6 0.000666965 0.001227043 0.000489082 10 1 -0.000239639 -0.000254614 -0.000523823 11 1 0.000219055 0.000046082 0.000259977 12 1 0.000220497 -0.000046473 0.000261532 13 6 0.000501581 0.000109379 0.000202728 14 1 -0.000090054 -0.000019291 0.000022683 15 1 0.000050111 0.000021611 -0.000074546 16 6 0.000502093 -0.000109735 0.000202511 17 1 -0.000091133 0.000019592 0.000022797 18 1 0.000050161 -0.000022053 -0.000075746 19 8 -0.000623515 0.000156639 0.000094988 20 8 -0.000622914 -0.000157435 0.000094886 21 6 -0.000492585 0.000000003 0.000082677 22 1 -0.000063476 -0.000000060 -0.000240937 23 1 -0.000191716 0.000000005 -0.000208416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227043 RMS 0.000400369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851258 RMS 0.000235554 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29978 0.30415 0.31515 0.31909 Eigenvalues --- 0.32085 0.32739 0.33968 0.35269 0.35272 Eigenvalues --- 0.35974 0.36065 0.37504 0.38793 0.39114 Eigenvalues --- 0.41537 0.41738 0.43850 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56212 -0.56208 0.17458 -0.17458 0.15432 D67 R13 D33 D3 D46 1 -0.15431 0.12449 -0.11765 0.11764 0.11196 RFO step: Lambda0=7.353464445D-06 Lambda=-1.89170731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393862 RMS(Int)= 0.00047399 Iteration 2 RMS(Cart)= 0.00056812 RMS(Int)= 0.00011861 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00037 -0.00040 2.61400 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34213 0.00050 0.00000 0.02159 0.02158 4.36372 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86224 0.00019 0.00000 0.00063 0.00065 2.86289 R7 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R8 4.34243 0.00050 0.00000 0.02107 0.02107 4.36349 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62502 0.00072 0.00000 0.00072 0.00073 2.62574 R15 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R16 2.62500 0.00072 0.00000 0.00077 0.00078 2.62578 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R23 2.69057 0.00008 0.00000 -0.00003 -0.00005 2.69052 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06815 0.00000 0.00000 0.00067 0.00069 2.06884 A2 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A3 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A4 1.70798 0.00034 0.00000 -0.00031 -0.00028 1.70770 A5 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A6 2.10363 -0.00013 0.00000 0.00028 0.00027 2.10390 A7 1.72883 -0.00001 0.00000 0.00570 0.00571 1.73454 A8 1.64035 -0.00002 0.00000 -0.00110 -0.00114 1.63921 A9 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02421 A10 1.70792 0.00034 0.00000 -0.00019 -0.00016 1.70776 A11 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A12 2.10369 -0.00013 0.00000 0.00018 0.00017 2.10386 A13 1.72892 -0.00001 0.00000 0.00564 0.00565 1.73456 A14 1.64022 -0.00002 0.00000 -0.00091 -0.00096 1.63926 A15 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A16 2.06818 0.00000 0.00000 0.00063 0.00065 2.06882 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A18 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A19 1.54357 -0.00001 0.00000 0.00355 0.00351 1.54708 A20 1.86879 -0.00012 0.00000 -0.00121 -0.00120 1.86759 A21 1.80757 0.00078 0.00000 0.00153 0.00165 1.80922 A22 2.22344 -0.00006 0.00000 -0.00596 -0.00590 2.21754 A23 2.01374 0.00004 0.00000 0.00360 0.00371 2.01745 A24 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A25 1.86874 -0.00012 0.00000 -0.00110 -0.00109 1.86765 A26 1.54351 -0.00001 0.00000 0.00370 0.00367 1.54718 A27 1.80760 0.00078 0.00000 0.00152 0.00164 1.80924 A28 2.22346 -0.00006 0.00000 -0.00603 -0.00597 2.21749 A29 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90697 A30 2.01376 0.00004 0.00000 0.00356 0.00366 2.01742 A31 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A32 1.88504 0.00007 0.00000 0.00079 0.00079 1.88583 A33 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A34 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A35 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A36 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A37 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A38 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A39 1.88500 0.00007 0.00000 0.00085 0.00085 1.88585 A40 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A41 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A42 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A43 1.86418 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86418 0.00037 0.00000 0.00224 0.00143 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91693 0.00009 0.00000 -0.00181 -0.00165 1.91528 A48 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A49 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91530 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14603 0.00008 0.00000 -0.00126 -0.00122 -1.14725 D2 -2.97857 -0.00011 0.00000 -0.00729 -0.00727 -2.98584 D3 0.58836 0.00023 0.00000 -0.00269 -0.00268 0.58567 D4 1.74574 0.00005 0.00000 0.00109 0.00112 1.74685 D5 -0.08681 -0.00014 0.00000 -0.00494 -0.00494 -0.09174 D6 -2.80306 0.00020 0.00000 -0.00034 -0.00035 -2.80341 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D8 2.89257 -0.00002 0.00000 0.00244 0.00242 2.89499 D9 -2.89252 0.00002 0.00000 -0.00245 -0.00244 -2.89495 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -3.04159 -0.00020 0.00000 -0.00542 -0.00540 -3.04699 D12 0.99290 -0.00011 0.00000 -0.00012 -0.00015 0.99275 D13 -1.02131 -0.00009 0.00000 -0.00066 -0.00052 -1.02183 D14 -0.92453 -0.00012 0.00000 -0.00586 -0.00586 -0.93039 D15 3.10996 -0.00003 0.00000 -0.00056 -0.00062 3.10934 D16 1.09575 -0.00001 0.00000 -0.00111 -0.00098 1.09476 D17 1.11967 -0.00012 0.00000 -0.00542 -0.00540 1.11428 D18 -1.12902 -0.00003 0.00000 -0.00012 -0.00015 -1.12917 D19 3.13995 -0.00001 0.00000 -0.00067 -0.00052 3.13943 D20 -0.55764 -0.00022 0.00000 0.00282 0.00282 -0.55482 D21 -2.73566 -0.00020 0.00000 0.00495 0.00495 -2.73071 D22 1.54726 -0.00020 0.00000 0.00525 0.00525 1.55251 D23 1.21475 0.00014 0.00000 0.00183 0.00184 1.21659 D24 -0.96327 0.00016 0.00000 0.00396 0.00396 -0.95930 D25 -2.96354 0.00016 0.00000 0.00426 0.00427 -2.95927 D26 2.99657 0.00011 0.00000 0.00765 0.00766 3.00423 D27 0.81856 0.00014 0.00000 0.00978 0.00978 0.82834 D28 -1.18171 0.00013 0.00000 0.01008 0.01008 -1.17163 D29 1.14594 -0.00008 0.00000 0.00134 0.00130 1.14724 D30 -1.74584 -0.00005 0.00000 -0.00098 -0.00100 -1.74684 D31 2.97855 0.00011 0.00000 0.00737 0.00735 2.98590 D32 0.08677 0.00014 0.00000 0.00505 0.00505 0.09182 D33 -0.58826 -0.00023 0.00000 0.00249 0.00249 -0.58577 D34 2.80315 -0.00020 0.00000 0.00018 0.00019 2.80334 D35 -0.99299 0.00011 0.00000 0.00026 0.00030 -0.99269 D36 3.04151 0.00020 0.00000 0.00555 0.00553 3.04705 D37 1.02123 0.00009 0.00000 0.00081 0.00066 1.02190 D38 -3.11004 0.00003 0.00000 0.00069 0.00074 -3.10930 D39 0.92446 0.00012 0.00000 0.00598 0.00598 0.93044 D40 -1.09582 0.00001 0.00000 0.00123 0.00111 -1.09471 D41 1.12896 0.00003 0.00000 0.00022 0.00025 1.12921 D42 -1.11972 0.00012 0.00000 0.00552 0.00549 -1.11423 D43 -3.14000 0.00001 0.00000 0.00077 0.00062 -3.13938 D44 2.73524 0.00020 0.00000 -0.00435 -0.00435 2.73089 D45 -1.54769 0.00020 0.00000 -0.00464 -0.00464 -1.55233 D46 0.55724 0.00022 0.00000 -0.00224 -0.00224 0.55500 D47 0.96299 -0.00016 0.00000 -0.00360 -0.00361 0.95939 D48 2.96325 -0.00016 0.00000 -0.00389 -0.00390 2.95935 D49 -1.21500 -0.00014 0.00000 -0.00149 -0.00150 -1.21651 D50 -0.81886 -0.00014 0.00000 -0.00944 -0.00944 -0.82831 D51 1.18139 -0.00013 0.00000 -0.00973 -0.00973 1.17166 D52 -2.99686 -0.00011 0.00000 -0.00733 -0.00734 -3.00420 D53 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D54 1.77101 -0.00014 0.00000 0.00113 0.00112 1.77212 D55 -1.94678 -0.00071 0.00000 -0.00143 -0.00148 -1.94826 D56 -1.77100 0.00014 0.00000 -0.00104 -0.00103 -1.77204 D57 -0.00005 0.00000 0.00000 0.00018 0.00018 0.00012 D58 2.56534 -0.00058 0.00000 -0.00239 -0.00242 2.56292 D59 1.94689 0.00071 0.00000 0.00122 0.00126 1.94815 D60 -2.56535 0.00058 0.00000 0.00244 0.00247 -2.56288 D61 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D62 1.93542 0.00019 0.00000 0.04151 0.04149 1.97691 D63 -2.69339 0.00058 0.00000 0.04733 0.04738 -2.64601 D64 -0.05152 0.00006 0.00000 0.04201 0.04201 -0.00951 D65 -1.93545 -0.00018 0.00000 -0.04142 -0.04140 -1.97685 D66 0.05145 -0.00006 0.00000 -0.04181 -0.04182 0.00963 D67 2.69341 -0.00058 0.00000 -0.04740 -0.04746 2.64596 D68 0.00026 0.00000 0.00000 -0.00036 -0.00036 -0.00010 D69 2.17108 -0.00007 0.00000 -0.00267 -0.00267 2.16841 D70 -2.09401 -0.00007 0.00000 -0.00257 -0.00257 -2.09657 D71 -2.17053 0.00007 0.00000 0.00192 0.00191 -2.16862 D72 0.00029 0.00000 0.00000 -0.00039 -0.00039 -0.00011 D73 2.01839 0.00000 0.00000 -0.00030 -0.00030 2.01810 D74 2.09457 0.00007 0.00000 0.00179 0.00179 2.09635 D75 -2.01780 0.00000 0.00000 -0.00052 -0.00052 -2.01832 D76 0.00031 0.00000 0.00000 -0.00042 -0.00042 -0.00012 D77 0.08239 -0.00009 0.00000 -0.06711 -0.06710 0.01529 D78 2.16435 -0.00022 0.00000 -0.06456 -0.06465 2.09970 D79 -2.00399 -0.00016 0.00000 -0.06485 -0.06475 -2.06874 D80 -0.08237 0.00009 0.00000 0.06704 0.06703 -0.01533 D81 -2.16433 0.00022 0.00000 0.06449 0.06458 -2.09975 D82 2.00402 0.00016 0.00000 0.06476 0.06466 2.06868 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178776 0.001800 NO RMS Displacement 0.023897 0.001200 NO Predicted change in Energy=-9.465096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.841299 0.878651 0.065368 2 6 0 -3.491124 0.217817 -1.098293 3 6 0 -3.491082 2.950889 -1.098380 4 6 0 -3.841261 2.290141 0.065338 5 1 0 -4.325673 0.338439 0.875386 6 1 0 -4.325595 2.830418 0.875335 7 6 0 -5.278859 0.893257 -2.394476 8 1 0 -4.922389 0.241922 -3.179887 9 6 0 -5.278754 2.275569 -2.394505 10 1 0 -4.922264 2.926777 -3.180017 11 1 0 -3.628202 4.029615 -1.155038 12 1 0 -3.628349 -0.860897 -1.154916 13 6 0 -2.455813 2.363414 -2.035540 14 1 0 -2.596823 2.756727 -3.051275 15 1 0 -1.467033 2.723584 -1.719407 16 6 0 -2.455893 0.805187 -2.035549 17 1 0 -2.597050 0.411894 -3.051272 18 1 0 -1.467110 0.444917 -1.719534 19 8 0 -6.385967 0.434958 -1.690955 20 8 0 -6.385871 2.734040 -1.691075 21 6 0 -7.087855 1.584559 -1.229549 22 1 0 -8.110441 1.584582 -1.637247 23 1 0 -7.118397 1.584606 -0.132916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383269 0.000000 3 C 2.402318 2.733072 0.000000 4 C 1.411490 2.402324 1.383276 0.000000 5 H 1.087463 2.146259 3.378933 2.167942 0.000000 6 H 2.167944 3.378940 2.146271 1.087462 2.491978 7 C 2.849145 2.309179 3.018255 3.173115 3.450853 8 H 3.479349 2.526289 3.704027 3.986919 4.100076 9 C 3.173111 3.018299 2.309062 2.849109 3.918293 10 H 3.986958 3.704079 2.526277 3.479397 4.847856 11 H 3.385760 3.814683 1.088881 2.135528 4.270113 12 H 2.135525 1.088880 3.814675 3.385763 2.459022 13 C 2.921970 2.560056 1.514984 2.517643 4.008789 14 H 3.845693 3.325654 2.156663 3.388157 4.925008 15 H 3.496618 3.280487 2.129346 3.001690 4.538026 16 C 2.517657 1.514977 2.560066 2.921995 3.491055 17 H 3.388136 2.156655 3.325593 3.845664 4.290941 18 H 3.001794 2.129353 3.280577 3.496743 3.862165 19 O 3.123599 2.962856 3.880904 3.605800 3.292451 20 O 3.605885 3.881022 2.962788 3.123631 4.070631 21 C 3.565844 3.849895 3.849785 3.565803 3.689609 22 H 4.650034 4.847330 4.847231 4.650001 4.710697 23 H 3.358133 3.994643 3.994529 3.358080 3.220079 6 7 8 9 10 6 H 0.000000 7 C 3.918287 0.000000 8 H 4.847815 1.080823 0.000000 9 C 3.450829 1.382312 2.208968 0.000000 10 H 4.100145 2.208945 2.684855 1.080826 0.000000 11 H 2.459034 3.754679 4.485705 2.708740 2.644124 12 H 4.270114 2.708828 2.644099 3.754708 4.485724 13 C 3.491042 3.203091 3.448806 2.847028 2.776795 14 H 4.290962 3.331250 3.427688 2.802786 2.335202 15 H 3.862056 4.282036 4.497904 3.896882 3.756766 16 C 4.008814 2.847056 2.776758 3.203032 3.448759 17 H 4.924974 2.802711 2.335088 3.331090 3.427511 18 H 4.538160 3.896920 3.756700 4.281997 4.497858 19 O 4.070529 1.389484 2.096721 2.260255 3.250983 20 O 3.292489 2.260250 3.250999 1.389503 2.096722 21 C 3.689551 2.259960 3.208697 2.259970 3.208685 22 H 4.710651 3.011508 3.787631 3.011537 3.787624 23 H 3.219994 2.996083 3.988644 2.996081 3.988639 11 12 13 14 15 11 H 0.000000 12 H 4.890511 0.000000 13 C 2.219460 3.542107 0.000000 14 H 2.505933 4.212769 1.098315 0.000000 15 H 2.587446 4.223557 1.098794 1.746825 0.000000 16 C 3.542109 2.219460 1.558227 2.204557 2.181292 17 H 4.212704 2.505941 2.204561 2.344833 2.897363 18 H 4.223627 2.587449 2.181289 2.897284 2.278667 19 O 4.562240 3.093709 4.391332 4.647439 5.425360 20 O 3.093637 4.562342 3.962496 4.025859 4.918930 21 C 4.237104 4.237217 4.765717 4.986185 5.755952 22 H 5.128468 5.128563 5.721891 5.811487 6.740841 23 H 4.382267 4.382396 5.095705 5.507751 5.979309 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098795 1.746820 0.000000 19 O 3.962486 4.025777 4.918950 0.000000 20 O 4.391340 4.647328 5.425412 2.299082 0.000000 21 C 4.765725 4.986095 5.756009 1.423771 1.423761 22 H 5.721890 5.811381 6.740879 2.073242 2.073233 23 H 5.095728 5.507688 5.979405 2.070176 2.070181 21 22 23 21 C 0.000000 22 H 1.100863 0.000000 23 H 1.097058 1.801989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795411 0.705798 1.472195 2 6 0 -1.092024 1.366544 0.293693 3 6 0 -1.091899 -1.366528 0.293768 4 6 0 -0.795362 -0.705692 1.472248 5 1 0 -0.348632 1.246086 2.303491 6 1 0 -0.348559 -1.245892 2.303587 7 6 0 0.753177 0.691141 -0.919309 8 1 0 0.432972 1.342409 -1.720244 9 6 0 0.753155 -0.691171 -0.919259 10 1 0 0.433013 -1.342446 -1.720219 11 1 0 -0.952267 -2.445248 0.243507 12 1 0 -0.952416 2.445263 0.243343 13 6 0 -2.083247 -0.779171 -0.689807 14 1 0 -1.895894 -1.172533 -1.698004 15 1 0 -3.085432 -1.139385 -0.419216 16 6 0 -2.083259 0.779056 -0.689905 17 1 0 -1.895807 1.172299 -1.698131 18 1 0 -3.085485 1.139282 -0.419476 19 8 0 1.826914 1.149549 -0.165905 20 8 0 1.826961 -1.149533 -0.165890 21 6 0 2.507028 0.000018 0.327197 22 1 0 3.547194 0.000035 -0.033294 23 1 0 2.487370 0.000036 1.424079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293925 1.0021339 0.9342891 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 648.8479892128 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= 1.11D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000032 0.002194 -0.000017 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276566 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000114651 -0.000065980 -0.000097063 2 6 0.000051116 -0.000024194 0.000088493 3 6 0.000055311 0.000022076 0.000091577 4 6 0.000113192 0.000066863 -0.000099920 5 1 -0.000004920 -0.000016043 -0.000026456 6 1 -0.000005803 0.000015900 -0.000026824 7 6 -0.000088148 0.000197837 -0.000084877 8 1 0.000047468 -0.000072304 0.000103873 9 6 -0.000096060 -0.000197509 -0.000090198 10 1 0.000048792 0.000072517 0.000105452 11 1 -0.000003266 -0.000012885 -0.000035049 12 1 -0.000001681 0.000012541 -0.000034051 13 6 -0.000070612 -0.000079240 -0.000036085 14 1 0.000024709 -0.000015146 0.000009529 15 1 -0.000041708 -0.000015420 0.000016437 16 6 -0.000067606 0.000080365 -0.000035912 17 1 0.000024815 0.000015264 0.000009824 18 1 -0.000042038 0.000015312 0.000016507 19 8 0.000052090 0.000159395 0.000187779 20 8 0.000058102 -0.000158061 0.000188736 21 6 -0.000013066 -0.000001280 0.000305356 22 1 0.000007512 -0.000000127 -0.000180726 23 1 -0.000162850 0.000000117 -0.000376403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376403 RMS 0.000099444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371323 RMS 0.000069759 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 --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10655 0.10968 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18640 0.19001 Eigenvalues --- 0.23517 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33950 0.35269 0.35271 Eigenvalues --- 0.35974 0.36064 0.37482 0.38793 0.39111 Eigenvalues --- 0.41536 0.41723 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56187 -0.56184 -0.17435 0.17435 0.15274 D67 R13 D33 D3 D46 1 -0.15274 0.12459 -0.11763 0.11761 0.11192 RFO step: Lambda0=2.215130782D-07 Lambda=-1.56357277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03938864 RMS(Int)= 0.00175615 Iteration 2 RMS(Cart)= 0.00211761 RMS(Int)= 0.00049772 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00015 0.00000 0.00010 0.00002 2.61402 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R4 4.36372 0.00002 0.00000 -0.00476 -0.00480 4.35892 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R6 2.86289 -0.00005 0.00000 -0.00006 0.00005 2.86294 R7 2.61401 -0.00015 0.00000 -0.00011 -0.00019 2.61383 R8 4.36349 0.00002 0.00000 -0.00124 -0.00128 4.36221 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86291 -0.00005 0.00000 -0.00021 -0.00010 2.86281 R11 2.05501 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R12 2.04246 -0.00002 0.00000 0.00059 0.00059 2.04305 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62574 0.00005 0.00000 0.00025 0.00029 2.62604 R15 2.04247 -0.00002 0.00000 0.00051 0.00051 2.04298 R16 2.62578 0.00005 0.00000 -0.00020 -0.00018 2.62560 R17 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R18 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R21 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R22 2.69054 -0.00012 0.00000 -0.00284 -0.00292 2.68762 R23 2.69052 -0.00011 0.00000 -0.00258 -0.00267 2.68784 R24 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 A1 2.06884 0.00000 0.00000 -0.00028 -0.00020 2.06865 A2 2.09676 -0.00003 0.00000 0.00045 0.00041 2.09717 A3 2.09069 0.00002 0.00000 0.00050 0.00045 2.09114 A4 1.70770 0.00006 0.00000 -0.00254 -0.00242 1.70528 A5 2.07729 0.00002 0.00000 -0.00014 -0.00024 2.07705 A6 2.10390 -0.00002 0.00000 0.00044 0.00041 2.10430 A7 1.73454 0.00000 0.00000 0.00169 0.00172 1.73627 A8 1.63921 -0.00007 0.00000 0.00257 0.00241 1.64161 A9 2.02421 0.00000 0.00000 -0.00097 -0.00082 2.02339 A10 1.70776 0.00006 0.00000 -0.00339 -0.00326 1.70449 A11 2.07728 0.00002 0.00000 -0.00003 -0.00014 2.07715 A12 2.10386 -0.00002 0.00000 0.00093 0.00090 2.10475 A13 1.73456 0.00000 0.00000 0.00168 0.00171 1.73628 A14 1.63926 -0.00007 0.00000 0.00177 0.00160 1.64086 A15 2.02420 0.00000 0.00000 -0.00086 -0.00071 2.02348 A16 2.06882 0.00000 0.00000 -0.00004 0.00004 2.06886 A17 2.09070 0.00002 0.00000 0.00044 0.00039 2.09109 A18 2.09677 -0.00003 0.00000 0.00034 0.00030 2.09707 A19 1.54708 -0.00014 0.00000 -0.00036 -0.00047 1.54661 A20 1.86759 0.00000 0.00000 0.00055 0.00057 1.86816 A21 1.80922 0.00018 0.00000 -0.00676 -0.00623 1.80299 A22 2.21754 0.00009 0.00000 0.00052 0.00076 2.21830 A23 2.01745 -0.00004 0.00000 0.00387 0.00434 2.02179 A24 1.90700 -0.00006 0.00000 -0.00087 -0.00175 1.90525 A25 1.86765 0.00000 0.00000 -0.00036 -0.00034 1.86731 A26 1.54718 -0.00014 0.00000 -0.00163 -0.00174 1.54544 A27 1.80924 0.00017 0.00000 -0.00684 -0.00632 1.80293 A28 2.21749 0.00009 0.00000 0.00118 0.00142 2.21891 A29 1.90697 -0.00005 0.00000 -0.00056 -0.00146 1.90551 A30 2.01742 -0.00004 0.00000 0.00423 0.00469 2.02212 A31 1.92355 0.00002 0.00000 -0.00023 -0.00021 1.92334 A32 1.88583 -0.00003 0.00000 0.00012 0.00014 1.88597 A33 1.96898 0.00002 0.00000 0.00000 -0.00004 1.96894 A34 1.83820 0.00001 0.00000 -0.00015 -0.00016 1.83804 A35 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A36 1.90481 0.00000 0.00000 0.00028 0.00026 1.90507 A37 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A38 1.92355 0.00002 0.00000 -0.00018 -0.00017 1.92338 A39 1.88585 -0.00003 0.00000 -0.00006 -0.00004 1.88581 A40 1.93703 -0.00001 0.00000 -0.00009 -0.00005 1.93698 A41 1.90480 0.00000 0.00000 0.00034 0.00033 1.90513 A42 1.83819 0.00001 0.00000 -0.00002 -0.00003 1.83816 A43 1.86561 0.00010 0.00000 0.00173 -0.00168 1.86392 A44 1.86561 0.00011 0.00000 0.00169 -0.00176 1.86385 A45 1.87945 -0.00010 0.00000 0.00053 -0.00216 1.87728 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91821 A47 1.91528 0.00006 0.00000 -0.00186 -0.00115 1.91412 A48 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A49 1.91530 0.00006 0.00000 -0.00211 -0.00141 1.91389 A50 1.92233 0.00000 0.00000 -0.00067 -0.00072 1.92162 D1 -1.14725 0.00004 0.00000 -0.00199 -0.00185 -1.14910 D2 -2.98584 0.00000 0.00000 -0.00239 -0.00233 -2.98817 D3 0.58567 0.00000 0.00000 -0.00042 -0.00041 0.58527 D4 1.74685 0.00003 0.00000 0.00112 0.00121 1.74807 D5 -0.09174 -0.00001 0.00000 0.00072 0.00074 -0.09101 D6 -2.80341 -0.00002 0.00000 0.00270 0.00266 -2.80076 D7 0.00003 0.00000 0.00000 -0.00029 -0.00029 -0.00026 D8 2.89499 -0.00002 0.00000 0.00307 0.00302 2.89802 D9 -2.89495 0.00002 0.00000 -0.00339 -0.00334 -2.89829 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -3.04699 0.00001 0.00000 0.00152 0.00158 -3.04541 D12 0.99275 -0.00003 0.00000 0.00098 0.00082 0.99357 D13 -1.02183 -0.00005 0.00000 0.00480 0.00537 -1.01646 D14 -0.93039 0.00004 0.00000 0.00111 0.00110 -0.92929 D15 3.10934 0.00000 0.00000 0.00057 0.00034 3.10969 D16 1.09476 -0.00002 0.00000 0.00439 0.00489 1.09965 D17 1.11428 0.00003 0.00000 0.00096 0.00108 1.11535 D18 -1.12917 -0.00001 0.00000 0.00042 0.00032 -1.12886 D19 3.13943 -0.00003 0.00000 0.00424 0.00487 -3.13889 D20 -0.55482 0.00000 0.00000 -0.00036 -0.00033 -0.55515 D21 -2.73071 -0.00001 0.00000 -0.00012 -0.00012 -2.73083 D22 1.55251 -0.00001 0.00000 0.00004 0.00003 1.55254 D23 1.21659 0.00003 0.00000 -0.00168 -0.00162 1.21497 D24 -0.95930 0.00002 0.00000 -0.00144 -0.00141 -0.96071 D25 -2.95927 0.00001 0.00000 -0.00129 -0.00126 -2.96053 D26 3.00423 -0.00001 0.00000 0.00137 0.00141 3.00564 D27 0.82834 -0.00002 0.00000 0.00162 0.00162 0.82996 D28 -1.17163 -0.00002 0.00000 0.00177 0.00177 -1.16986 D29 1.14724 -0.00004 0.00000 0.00181 0.00166 1.14891 D30 -1.74684 -0.00003 0.00000 -0.00159 -0.00168 -1.74852 D31 2.98590 0.00000 0.00000 0.00171 0.00165 2.98754 D32 0.09182 0.00001 0.00000 -0.00169 -0.00170 0.09012 D33 -0.58577 0.00000 0.00000 0.00159 0.00158 -0.58418 D34 2.80334 0.00002 0.00000 -0.00180 -0.00176 2.80158 D35 -0.99269 0.00003 0.00000 -0.00201 -0.00185 -0.99454 D36 3.04705 -0.00001 0.00000 -0.00258 -0.00264 3.04440 D37 1.02190 0.00005 0.00000 -0.00590 -0.00648 1.01542 D38 -3.10930 0.00000 0.00000 -0.00147 -0.00124 -3.11054 D39 0.93044 -0.00004 0.00000 -0.00205 -0.00204 0.92840 D40 -1.09471 0.00002 0.00000 -0.00537 -0.00587 -1.10058 D41 1.12921 0.00001 0.00000 -0.00125 -0.00115 1.12807 D42 -1.11423 -0.00003 0.00000 -0.00183 -0.00194 -1.11617 D43 -3.13938 0.00003 0.00000 -0.00514 -0.00577 3.13803 D44 2.73089 0.00001 0.00000 -0.00233 -0.00233 2.72856 D45 -1.55233 0.00001 0.00000 -0.00256 -0.00256 -1.55489 D46 0.55500 0.00000 0.00000 -0.00213 -0.00216 0.55284 D47 0.95939 -0.00002 0.00000 0.00039 0.00035 0.95974 D48 2.95935 -0.00002 0.00000 0.00015 0.00013 2.95948 D49 -1.21651 -0.00003 0.00000 0.00059 0.00053 -1.21598 D50 -0.82831 0.00002 0.00000 -0.00226 -0.00227 -0.83058 D51 1.17166 0.00002 0.00000 -0.00250 -0.00250 1.16916 D52 -3.00420 0.00001 0.00000 -0.00206 -0.00210 -3.00630 D53 -0.00003 0.00000 0.00000 0.00059 0.00059 0.00056 D54 1.77212 -0.00014 0.00000 -0.00133 -0.00135 1.77077 D55 -1.94826 -0.00018 0.00000 0.00896 0.00874 -1.93952 D56 -1.77204 0.00014 0.00000 0.00038 0.00039 -1.77164 D57 0.00012 0.00000 0.00000 -0.00155 -0.00155 -0.00143 D58 2.56292 -0.00003 0.00000 0.00875 0.00854 2.57146 D59 1.94815 0.00018 0.00000 -0.00736 -0.00714 1.94101 D60 -2.56288 0.00003 0.00000 -0.00929 -0.00909 -2.57196 D61 -0.00008 0.00000 0.00000 0.00100 0.00101 0.00093 D62 1.97691 0.00013 0.00000 0.08224 0.08208 2.05899 D63 -2.64601 0.00005 0.00000 0.07953 0.07962 -2.56639 D64 -0.00951 0.00006 0.00000 0.08528 0.08518 0.07567 D65 -1.97685 -0.00013 0.00000 -0.08287 -0.08271 -2.05956 D66 0.00963 -0.00007 0.00000 -0.08687 -0.08676 -0.07713 D67 2.64596 -0.00005 0.00000 -0.07878 -0.07885 2.56710 D68 -0.00010 0.00000 0.00000 0.00147 0.00147 0.00137 D69 2.16841 0.00003 0.00000 0.00118 0.00119 2.16960 D70 -2.09657 0.00002 0.00000 0.00130 0.00132 -2.09525 D71 -2.16862 -0.00003 0.00000 0.00179 0.00177 -2.16684 D72 -0.00011 0.00000 0.00000 0.00149 0.00149 0.00139 D73 2.01810 0.00000 0.00000 0.00162 0.00162 2.01972 D74 2.09635 -0.00002 0.00000 0.00182 0.00180 2.09816 D75 -2.01832 0.00000 0.00000 0.00153 0.00152 -2.01680 D76 -0.00012 0.00000 0.00000 0.00165 0.00165 0.00153 D77 0.01529 -0.00010 0.00000 -0.13742 -0.13733 -0.12204 D78 2.09970 -0.00019 0.00000 -0.13344 -0.13381 1.96589 D79 -2.06874 -0.00016 0.00000 -0.13414 -0.13371 -2.20245 D80 -0.01533 0.00011 0.00000 0.13802 0.13793 0.12259 D81 -2.09975 0.00019 0.00000 0.13403 0.13441 -1.96534 D82 2.06868 0.00016 0.00000 0.13489 0.13447 2.20315 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300663 0.001800 NO RMS Displacement 0.039274 0.001200 NO Predicted change in Energy=-8.997470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812432 0.878943 0.072172 2 6 0 -3.476926 0.218251 -1.095895 3 6 0 -3.475513 2.950896 -1.095543 4 6 0 -3.811827 2.290241 0.072194 5 1 0 -4.284264 0.338558 0.889200 6 1 0 -4.283222 2.830955 0.889266 7 6 0 -5.282503 0.893393 -2.362649 8 1 0 -4.938147 0.241422 -3.153351 9 6 0 -5.283075 2.275693 -2.362609 10 1 0 -4.938301 2.928497 -3.152387 11 1 0 -3.611487 4.029934 -1.149780 12 1 0 -3.613257 -0.860752 -1.150049 13 6 0 -2.453583 2.363174 -2.046994 14 1 0 -2.609247 2.756139 -3.060776 15 1 0 -1.460515 2.723732 -1.745370 16 6 0 -2.453620 0.805262 -2.046420 17 1 0 -2.607898 0.411622 -3.060138 18 1 0 -1.461065 0.444827 -1.743017 19 8 0 -6.373565 0.436769 -1.633145 20 8 0 -6.373557 2.731645 -1.632254 21 6 0 -7.124447 1.583988 -1.255270 22 1 0 -8.097149 1.584178 -1.775302 23 1 0 -7.277501 1.583697 -0.170290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383278 0.000000 3 C 2.402096 2.732646 0.000000 4 C 1.411299 2.402027 1.383178 0.000000 5 H 1.087279 2.146362 3.378993 2.167893 0.000000 6 H 2.167865 3.378935 2.146217 1.087286 2.492397 7 C 2.844235 2.306640 3.017298 3.168996 3.446570 8 H 3.475293 2.523654 3.703394 3.983767 4.096244 9 C 3.168890 3.016589 2.308384 2.844829 3.914636 10 H 3.983219 3.702730 2.524057 3.474801 4.844582 11 H 3.385601 3.814439 1.088924 2.135390 4.270402 12 H 2.135423 1.088929 3.814525 3.385567 2.459092 13 C 2.922376 2.559789 1.514932 2.518156 4.008953 14 H 3.845372 3.324831 2.156499 3.388033 4.924702 15 H 3.498316 3.281031 2.129341 3.003352 4.539115 16 C 2.517982 1.515004 2.559722 2.922057 3.490980 17 H 3.388312 2.156583 3.325703 3.845798 4.291015 18 H 3.002048 2.129272 3.279879 3.496660 3.861387 19 O 3.108540 2.954133 3.874088 3.592498 3.276743 20 O 3.591230 3.872376 2.955467 3.108447 4.055828 21 C 3.637119 3.898082 3.899829 3.637912 3.770475 22 H 4.719038 4.865574 4.867187 4.719719 4.815520 23 H 3.544315 4.143133 4.144929 3.545264 3.410624 6 7 8 9 10 6 H 0.000000 7 C 3.915056 0.000000 8 H 4.845344 1.081136 0.000000 9 C 3.447131 1.382300 2.209639 0.000000 10 H 4.095559 2.209934 2.687075 1.081097 0.000000 11 H 2.458961 3.755161 4.486329 2.709709 2.642733 12 H 4.270405 2.708100 2.642601 3.754448 4.485923 13 C 3.491135 3.203542 3.449481 2.848384 2.777645 14 H 4.290760 3.332191 3.428724 2.804928 2.337219 15 H 3.862703 4.282378 4.498688 3.897908 3.757209 16 C 4.008632 2.847867 2.777785 3.204366 3.450353 17 H 4.925208 2.805727 2.338315 3.334348 3.431319 18 H 4.537300 3.897247 3.757727 4.282957 4.499568 19 O 4.057612 1.389640 2.099907 2.258966 3.252197 20 O 3.276801 2.258992 3.251975 1.389410 2.099884 21 C 3.771806 2.257425 3.191410 2.257278 3.191549 22 H 4.816681 2.957093 3.698825 2.956710 3.698902 23 H 3.412333 3.043514 4.021558 3.043494 4.021597 11 12 13 14 15 11 H 0.000000 12 H 4.890687 0.000000 13 C 2.218969 3.541617 0.000000 14 H 2.505782 4.211985 1.098366 0.000000 15 H 2.586034 4.223414 1.098709 1.746691 0.000000 16 C 3.541628 2.218973 1.557912 2.204328 2.181150 17 H 4.212938 2.505618 2.204275 2.344518 2.896715 18 H 4.222468 2.586131 2.181181 2.897754 2.278906 19 O 4.557802 3.088081 4.387319 4.646256 5.420410 20 O 3.089881 4.555995 3.959037 4.026326 4.914350 21 C 4.281900 4.279752 4.801138 5.002081 5.798218 22 H 5.147249 5.145281 5.703551 5.756996 6.733824 23 H 4.514769 4.512421 5.234481 5.614457 6.133341 16 17 18 19 20 16 C 0.000000 17 H 1.098353 0.000000 18 H 1.098695 1.746750 0.000000 19 O 3.958858 4.027057 4.913735 0.000000 20 O 4.387299 4.647746 5.419813 2.294876 0.000000 21 C 4.800933 5.003119 5.797368 1.422225 1.422346 22 H 5.703476 5.758261 6.733259 2.075452 2.075552 23 H 5.234086 5.615173 6.131999 2.067000 2.066939 21 22 23 21 C 0.000000 22 H 1.102988 0.000000 23 H 1.095723 1.802189 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810246 0.704715 1.471057 2 6 0 -1.098707 1.366175 0.290922 3 6 0 -1.100681 -1.366470 0.289574 4 6 0 -0.811135 -0.706583 1.470207 5 1 0 -0.371309 1.244509 2.306600 6 1 0 -0.372853 -1.247887 2.305125 7 6 0 0.755879 0.691379 -0.903125 8 1 0 0.443505 1.343896 -1.706555 9 6 0 0.756173 -0.690921 -0.903894 10 1 0 0.443082 -1.343179 -1.707202 11 1 0 -0.962866 -2.445506 0.240160 12 1 0 -0.960107 2.445179 0.242904 13 6 0 -2.083684 -0.777955 -0.701574 14 1 0 -1.887738 -1.170353 -1.708568 15 1 0 -3.088076 -1.138468 -0.440064 16 6 0 -2.083358 0.779957 -0.700062 17 1 0 -1.888642 1.174164 -1.706574 18 1 0 -3.087164 1.140435 -0.436321 19 8 0 1.817031 1.147326 -0.130358 20 8 0 1.816527 -1.147550 -0.130849 21 6 0 2.551994 -0.000286 0.276510 22 1 0 3.544687 -0.000386 -0.204263 23 1 0 2.661599 -0.000673 1.366737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399187 0.9975085 0.9284200 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 648.5640653332 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= 1.11D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 0.000518 0.000118 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423805 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000103661 -0.000192644 -0.000153586 2 6 0.000037689 -0.000042909 0.000159818 3 6 0.000001583 0.000058371 0.000124378 4 6 0.000110897 0.000181912 -0.000121928 5 1 -0.000136616 0.000004856 -0.000062600 6 1 -0.000131133 -0.000003804 -0.000060928 7 6 0.000075142 -0.000041511 -0.000612604 8 1 0.000200277 0.000015571 0.000088844 9 6 0.000168175 0.000038333 -0.000567542 10 1 0.000187485 -0.000019294 0.000074549 11 1 -0.000028795 -0.000011089 -0.000008015 12 1 -0.000042728 0.000014299 -0.000016688 13 6 -0.000192279 -0.000074705 -0.000065420 14 1 -0.000008009 -0.000021685 0.000006752 15 1 -0.000007411 0.000024258 0.000033016 16 6 -0.000220852 0.000069122 -0.000067197 17 1 -0.000008081 0.000021158 0.000004852 18 1 -0.000004249 -0.000023569 0.000033463 19 8 -0.000146046 -0.000475478 0.000789707 20 8 -0.000213882 0.000461768 0.000786346 21 6 -0.000054162 0.000016681 0.000165607 22 1 0.000220804 0.000002836 -0.000313785 23 1 0.000088530 -0.000002476 -0.000217040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789707 RMS 0.000213348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457662 RMS 0.000106621 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25955 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35269 0.35270 Eigenvalues --- 0.35974 0.36064 0.37398 0.38792 0.39098 Eigenvalues --- 0.41533 0.41662 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56179 0.56171 -0.17477 0.17473 -0.15237 D67 R13 D33 D3 D46 1 0.15231 -0.12435 0.11769 -0.11765 -0.11198 RFO step: Lambda0=5.965884831D-09 Lambda=-4.50802807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05905494 RMS(Int)= 0.03261264 Iteration 2 RMS(Cart)= 0.04417481 RMS(Int)= 0.00456699 Iteration 3 RMS(Cart)= 0.00271408 RMS(Int)= 0.00387403 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00387403 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00387403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 -0.00017 0.00000 -0.00208 -0.00254 2.61148 R2 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R3 2.05466 0.00001 0.00000 -0.00078 -0.00078 2.05388 R4 4.35892 -0.00028 0.00000 -0.00571 -0.00612 4.35280 R5 2.05778 -0.00001 0.00000 0.00008 0.00008 2.05786 R6 2.86294 -0.00010 0.00000 -0.00140 -0.00053 2.86242 R7 2.61383 -0.00015 0.00000 -0.00032 -0.00079 2.61304 R8 4.36221 -0.00028 0.00000 -0.03512 -0.03549 4.32673 R9 2.05777 -0.00001 0.00000 0.00019 0.00019 2.05795 R10 2.86281 -0.00009 0.00000 -0.00022 0.00068 2.86348 R11 2.05467 0.00001 0.00000 -0.00091 -0.00091 2.05377 R12 2.04305 -0.00001 0.00000 0.00097 0.00097 2.04402 R13 2.61217 0.00020 0.00000 0.00170 0.00119 2.61335 R14 2.62604 0.00042 0.00000 0.00518 0.00529 2.63133 R15 2.04298 -0.00001 0.00000 0.00161 0.00161 2.04459 R16 2.62560 0.00046 0.00000 0.00910 0.00951 2.63512 R17 2.07561 -0.00001 0.00000 0.00011 0.00011 2.07572 R18 2.07626 0.00001 0.00000 -0.00001 -0.00001 2.07625 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R20 2.07559 -0.00001 0.00000 0.00025 0.00025 2.07583 R21 2.07623 0.00001 0.00000 0.00026 0.00026 2.07650 R22 2.68762 0.00008 0.00000 -0.00384 -0.00462 2.68300 R23 2.68784 0.00006 0.00000 -0.00608 -0.00660 2.68124 R24 2.08435 -0.00005 0.00000 0.00945 0.00945 2.09380 R25 2.07062 -0.00023 0.00000 -0.00721 -0.00721 2.06340 A1 2.06865 0.00002 0.00000 0.00082 0.00146 2.07010 A2 2.09717 -0.00003 0.00000 -0.00044 -0.00074 2.09644 A3 2.09114 0.00000 0.00000 -0.00077 -0.00119 2.08995 A4 1.70528 -0.00004 0.00000 -0.01474 -0.01393 1.69135 A5 2.07705 0.00001 0.00000 -0.00027 -0.00102 2.07603 A6 2.10430 0.00000 0.00000 0.00479 0.00442 2.10872 A7 1.73627 -0.00001 0.00000 0.00062 0.00091 1.73718 A8 1.64161 -0.00005 0.00000 0.00328 0.00204 1.64365 A9 2.02339 0.00003 0.00000 0.00026 0.00136 2.02474 A10 1.70449 -0.00004 0.00000 -0.00801 -0.00720 1.69729 A11 2.07715 0.00001 0.00000 -0.00127 -0.00197 2.07518 A12 2.10475 -0.00001 0.00000 0.00151 0.00116 2.10592 A13 1.73628 0.00000 0.00000 0.00078 0.00106 1.73733 A14 1.64086 -0.00005 0.00000 0.00901 0.00777 1.64863 A15 2.02348 0.00004 0.00000 -0.00081 0.00030 2.02378 A16 2.06886 0.00001 0.00000 -0.00102 -0.00040 2.06846 A17 2.09109 0.00001 0.00000 -0.00028 -0.00069 2.09040 A18 2.09707 -0.00003 0.00000 0.00029 0.00000 2.09707 A19 1.54661 -0.00002 0.00000 -0.00693 -0.00738 1.53923 A20 1.86816 0.00001 0.00000 -0.00279 -0.00248 1.86569 A21 1.80299 -0.00020 0.00000 -0.03123 -0.02686 1.77613 A22 2.21830 -0.00001 0.00000 0.00651 0.00785 2.22614 A23 2.02179 0.00005 0.00000 0.01978 0.02325 2.04503 A24 1.90525 0.00006 0.00000 -0.00398 -0.01117 1.89408 A25 1.86731 0.00001 0.00000 0.00478 0.00500 1.87232 A26 1.54544 -0.00001 0.00000 0.00300 0.00248 1.54792 A27 1.80293 -0.00018 0.00000 -0.02975 -0.02525 1.77767 A28 2.21891 -0.00001 0.00000 0.00112 0.00254 2.22145 A29 1.90551 0.00005 0.00000 -0.00660 -0.01346 1.89206 A30 2.02212 0.00006 0.00000 0.01685 0.02047 2.04259 A31 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92233 A32 1.88597 -0.00004 0.00000 0.00025 0.00034 1.88631 A33 1.96894 0.00003 0.00000 -0.00019 -0.00047 1.96847 A34 1.83804 0.00001 0.00000 0.00045 0.00040 1.83844 A35 1.93704 -0.00001 0.00000 -0.00041 -0.00016 1.93688 A36 1.90507 0.00000 0.00000 0.00109 0.00100 1.90607 A37 1.96894 0.00004 0.00000 -0.00013 -0.00043 1.96851 A38 1.92338 0.00000 0.00000 -0.00112 -0.00104 1.92234 A39 1.88581 -0.00004 0.00000 0.00119 0.00129 1.88709 A40 1.93698 -0.00001 0.00000 0.00005 0.00031 1.93729 A41 1.90513 -0.00001 0.00000 0.00052 0.00043 1.90556 A42 1.83816 0.00002 0.00000 -0.00047 -0.00051 1.83765 A43 1.86392 -0.00027 0.00000 -0.01901 -0.04523 1.81869 A44 1.86385 -0.00027 0.00000 -0.01832 -0.04392 1.81993 A45 1.87728 0.00041 0.00000 -0.00746 -0.02890 1.84838 A46 1.91821 -0.00017 0.00000 0.00553 0.01005 1.92826 A47 1.91412 -0.00014 0.00000 -0.00707 -0.00106 1.91307 A48 1.91821 -0.00018 0.00000 0.00556 0.01006 1.92827 A49 1.91389 -0.00014 0.00000 -0.00489 0.00112 1.91501 A50 1.92162 0.00022 0.00000 0.00792 0.00761 1.92922 D1 -1.14910 -0.00001 0.00000 -0.00571 -0.00456 -1.15366 D2 -2.98817 0.00002 0.00000 0.00266 0.00313 -2.98504 D3 0.58527 -0.00009 0.00000 -0.00985 -0.00982 0.57545 D4 1.74807 -0.00005 0.00000 -0.00761 -0.00686 1.74121 D5 -0.09101 -0.00002 0.00000 0.00077 0.00083 -0.09017 D6 -2.80076 -0.00013 0.00000 -0.01175 -0.01211 -2.81286 D7 -0.00026 0.00000 0.00000 0.00300 0.00300 0.00274 D8 2.89802 -0.00005 0.00000 -0.00157 -0.00195 2.89607 D9 -2.89829 0.00005 0.00000 0.00484 0.00522 -2.89307 D10 -0.00001 0.00000 0.00000 0.00027 0.00027 0.00026 D11 -3.04541 -0.00002 0.00000 0.01183 0.01200 -3.03341 D12 0.99357 0.00000 0.00000 0.00806 0.00687 1.00044 D13 -1.01646 0.00002 0.00000 0.02769 0.03198 -0.98448 D14 -0.92929 -0.00002 0.00000 0.00762 0.00736 -0.92193 D15 3.10969 -0.00001 0.00000 0.00385 0.00224 3.11192 D16 1.09965 0.00001 0.00000 0.02349 0.02734 1.12700 D17 1.11535 0.00000 0.00000 0.00873 0.00937 1.12472 D18 -1.12886 0.00002 0.00000 0.00495 0.00424 -1.12461 D19 -3.13889 0.00004 0.00000 0.02459 0.02935 -3.10954 D20 -0.55515 0.00008 0.00000 0.01290 0.01314 -0.54201 D21 -2.73083 0.00007 0.00000 0.01379 0.01385 -2.71698 D22 1.55254 0.00007 0.00000 0.01428 0.01430 1.56683 D23 1.21497 0.00001 0.00000 -0.00151 -0.00117 1.21380 D24 -0.96071 -0.00001 0.00000 -0.00062 -0.00047 -0.96118 D25 -2.96053 0.00000 0.00000 -0.00013 -0.00002 -2.96055 D26 3.00564 -0.00002 0.00000 0.00092 0.00116 3.00680 D27 0.82996 -0.00003 0.00000 0.00181 0.00186 0.83182 D28 -1.16986 -0.00003 0.00000 0.00230 0.00231 -1.16755 D29 1.14891 0.00000 0.00000 0.00690 0.00580 1.15470 D30 -1.74852 0.00005 0.00000 0.01158 0.01086 -1.73765 D31 2.98754 -0.00001 0.00000 0.00256 0.00209 2.98963 D32 0.09012 0.00003 0.00000 0.00723 0.00716 0.09728 D33 -0.58418 0.00009 0.00000 0.00086 0.00080 -0.58338 D34 2.80158 0.00013 0.00000 0.00553 0.00587 2.80745 D35 -0.99454 0.00000 0.00000 -0.00175 -0.00056 -0.99510 D36 3.04440 0.00002 0.00000 -0.00506 -0.00528 3.03912 D37 1.01542 -0.00002 0.00000 -0.02056 -0.02476 0.99067 D38 -3.11054 0.00000 0.00000 0.00159 0.00321 -3.10733 D39 0.92840 0.00002 0.00000 -0.00172 -0.00151 0.92689 D40 -1.10058 -0.00002 0.00000 -0.01722 -0.02099 -1.12157 D41 1.12807 -0.00002 0.00000 0.00028 0.00097 1.12904 D42 -1.11617 0.00000 0.00000 -0.00303 -0.00376 -1.11993 D43 3.13803 -0.00004 0.00000 -0.01854 -0.02323 3.11480 D44 2.72856 -0.00007 0.00000 0.00136 0.00132 2.72987 D45 -1.55489 -0.00007 0.00000 0.00145 0.00145 -1.55343 D46 0.55284 -0.00008 0.00000 0.00287 0.00264 0.55548 D47 0.95974 0.00001 0.00000 0.00494 0.00477 0.96451 D48 2.95948 0.00001 0.00000 0.00503 0.00491 2.96439 D49 -1.21598 0.00000 0.00000 0.00646 0.00610 -1.20988 D50 -0.83058 0.00003 0.00000 -0.00042 -0.00048 -0.83105 D51 1.16916 0.00002 0.00000 -0.00033 -0.00034 1.16882 D52 -3.00630 0.00001 0.00000 0.00109 0.00085 -3.00545 D53 0.00056 0.00000 0.00000 -0.00367 -0.00367 -0.00311 D54 1.77077 -0.00002 0.00000 0.00484 0.00505 1.77582 D55 -1.93952 0.00018 0.00000 0.03141 0.02909 -1.91043 D56 -1.77164 0.00003 0.00000 0.00489 0.00465 -1.76699 D57 -0.00143 0.00001 0.00000 0.01340 0.01337 0.01194 D58 2.57146 0.00021 0.00000 0.03996 0.03742 2.60888 D59 1.94101 -0.00019 0.00000 -0.04297 -0.04072 1.90028 D60 -2.57196 -0.00021 0.00000 -0.03446 -0.03201 -2.60397 D61 0.00093 -0.00001 0.00000 -0.00789 -0.00796 -0.00704 D62 2.05899 0.00002 0.00000 0.22185 0.21836 2.27735 D63 -2.56639 -0.00009 0.00000 0.20362 0.20209 -2.36431 D64 0.07567 0.00008 0.00000 0.24172 0.23798 0.31366 D65 -2.05956 -0.00001 0.00000 -0.21766 -0.21435 -2.27391 D66 -0.07713 -0.00006 0.00000 -0.22930 -0.22573 -0.30286 D67 2.56710 0.00009 0.00000 -0.21071 -0.20955 2.35755 D68 0.00137 0.00000 0.00000 -0.00900 -0.00899 -0.00762 D69 2.16960 0.00002 0.00000 -0.01054 -0.01045 2.15915 D70 -2.09525 0.00003 0.00000 -0.01078 -0.01064 -2.10589 D71 -2.16684 -0.00002 0.00000 -0.00710 -0.00719 -2.17404 D72 0.00139 0.00000 0.00000 -0.00864 -0.00865 -0.00726 D73 2.01972 0.00001 0.00000 -0.00888 -0.00884 2.01088 D74 2.09816 -0.00003 0.00000 -0.00806 -0.00818 2.08997 D75 -2.01680 -0.00001 0.00000 -0.00959 -0.00964 -2.02644 D76 0.00153 0.00000 0.00000 -0.00983 -0.00983 -0.00829 D77 -0.12204 -0.00015 0.00000 -0.38014 -0.37798 -0.50003 D78 1.96589 -0.00022 0.00000 -0.37473 -0.37749 1.58840 D79 -2.20245 -0.00014 0.00000 -0.36592 -0.36221 -2.56467 D80 0.12259 0.00014 0.00000 0.37547 0.37335 0.49594 D81 -1.96534 0.00021 0.00000 0.37008 0.37286 -1.59248 D82 2.20315 0.00013 0.00000 0.35986 0.35614 2.55929 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.685272 0.001800 NO RMS Displacement 0.100427 0.001200 NO Predicted change in Energy=-4.797179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.745960 0.877737 0.086828 2 6 0 -3.442933 0.216543 -1.088223 3 6 0 -3.451643 2.948918 -1.091164 4 6 0 -3.749027 2.288334 0.086640 5 1 0 -4.194717 0.337623 0.916390 6 1 0 -4.199775 2.827100 0.915919 7 6 0 -5.298670 0.893045 -2.273235 8 1 0 -4.987183 0.232966 -3.071504 9 6 0 -5.293687 2.275963 -2.272815 10 1 0 -4.985833 2.930443 -3.077488 11 1 0 -3.590789 4.027955 -1.138976 12 1 0 -3.581500 -0.862489 -1.136669 13 6 0 -2.459705 2.363894 -2.076003 14 1 0 -2.649308 2.758581 -3.083382 15 1 0 -1.457840 2.725277 -1.806151 16 6 0 -2.459251 0.805027 -2.078400 17 1 0 -2.655917 0.412883 -3.085480 18 1 0 -1.454679 0.443899 -1.817902 19 8 0 -6.334801 0.454178 -1.453043 20 8 0 -6.334584 2.719784 -1.457934 21 6 0 -7.179289 1.587933 -1.321808 22 1 0 -7.955880 1.586454 -2.112091 23 1 0 -7.640131 1.589016 -0.331917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381936 0.000000 3 C 2.400849 2.732391 0.000000 4 C 1.410600 2.401315 1.382762 0.000000 5 H 1.086867 2.144368 3.376580 2.166194 0.000000 6 H 2.166416 3.377041 2.145442 1.086806 2.489482 7 C 2.825073 2.303404 3.005897 3.149165 3.420659 8 H 3.454190 2.513640 3.695406 3.966289 4.067217 9 C 3.149351 3.011605 2.289606 2.820134 3.890491 10 H 3.970363 3.701753 2.509894 3.457413 4.826970 11 H 3.383865 3.814617 1.089022 2.133883 4.267060 12 H 2.133630 1.088971 3.813890 3.384115 2.455882 13 C 2.922491 2.559993 1.515290 2.518946 4.008797 14 H 3.845835 3.327531 2.156132 3.388149 4.924175 15 H 3.497466 3.278683 2.129900 3.003851 4.539121 16 C 2.519746 1.514726 2.560420 2.924230 3.492718 17 H 3.386417 2.155686 3.322944 3.843768 4.288186 18 H 3.011010 2.130088 3.284986 3.506174 3.872397 19 O 3.041826 2.924460 3.829789 3.524341 3.194958 20 O 3.532761 3.842467 2.915197 3.042526 3.986368 21 C 3.778410 3.986933 3.975025 3.773723 3.934523 22 H 4.802182 4.826143 4.815263 4.798403 4.987747 23 H 3.980683 4.480196 4.468693 3.975541 3.872355 6 7 8 9 10 6 H 0.000000 7 C 3.888296 0.000000 8 H 4.821731 1.081648 0.000000 9 C 3.415907 1.382927 2.214878 0.000000 10 H 4.071347 2.212619 2.697484 1.081951 0.000000 11 H 2.456727 3.745806 4.481799 2.693497 2.628404 12 H 4.267136 2.705985 2.630505 3.751305 4.486119 13 C 3.491991 3.203439 3.452539 2.842169 2.775838 14 H 4.289878 3.340013 3.441589 2.807611 2.342845 15 H 3.865003 4.281030 4.502110 3.890165 3.755680 16 C 4.010505 2.847457 2.775599 3.199293 3.449520 17 H 4.921701 2.806144 2.338240 3.330064 3.430260 18 H 4.548514 3.896836 3.754277 4.278012 4.498723 19 O 3.975057 1.392438 2.117646 2.252741 3.254293 20 O 3.194387 2.252733 3.256280 1.394444 2.118127 21 C 3.926890 2.219191 3.114916 2.221102 3.113839 22 H 4.981604 2.750918 3.400818 2.754728 3.399923 23 H 3.863418 3.120181 4.047511 3.121663 4.047577 11 12 13 14 15 11 H 0.000000 12 H 4.890453 0.000000 13 C 2.219565 3.542643 0.000000 14 H 2.505676 4.215545 1.098426 0.000000 15 H 2.586806 4.222582 1.098704 1.747004 0.000000 16 C 3.542621 2.219664 1.558869 2.205104 2.182729 17 H 4.210892 2.506221 2.205445 2.345709 2.901592 18 H 4.227217 2.587295 2.182446 2.895916 2.281410 19 O 4.516649 3.068285 4.364798 4.642320 5.391412 20 O 3.056379 4.529388 3.939969 4.028008 4.889164 21 C 4.343324 4.356940 4.842045 4.999429 5.853471 22 H 5.095282 5.107247 5.551005 5.520598 6.604169 23 H 4.795512 4.809365 5.520787 5.817797 6.456406 16 17 18 19 20 16 C 0.000000 17 H 1.098483 0.000000 18 H 1.098835 1.746622 0.000000 19 O 3.941326 4.025015 4.893753 0.000000 20 O 4.366861 4.637164 5.396545 2.265611 0.000000 21 C 4.843979 4.995216 5.858847 1.419783 1.418853 22 H 5.551999 5.514922 6.607390 2.084296 2.083497 23 H 5.523256 5.814447 6.463688 2.061230 2.061796 21 22 23 21 C 0.000000 22 H 1.107991 0.000000 23 H 1.091907 1.807961 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838199 0.711645 1.459824 2 6 0 -1.117157 1.367181 0.275678 3 6 0 -1.103034 -1.365158 0.284738 4 6 0 -0.832366 -0.698930 1.465801 5 1 0 -0.408461 1.256224 2.296508 6 1 0 -0.398519 -1.233217 2.306908 7 6 0 0.764980 0.689421 -0.866194 8 1 0 0.469456 1.345436 -1.673827 9 6 0 0.762697 -0.693490 -0.859903 10 1 0 0.473518 -1.352039 -1.668177 11 1 0 -0.960778 -2.444102 0.244596 12 1 0 -0.979692 2.446277 0.225560 13 6 0 -2.074687 -0.786390 -0.723736 14 1 0 -1.862672 -1.184996 -1.725087 15 1 0 -3.081419 -1.148669 -0.473944 16 6 0 -2.078142 0.772448 -0.732882 17 1 0 -1.860613 1.160681 -1.737183 18 1 0 -3.088794 1.132626 -0.495624 19 8 0 1.782354 1.133918 -0.025803 20 8 0 1.786679 -1.131683 -0.020903 21 6 0 2.626040 0.002470 0.128472 22 1 0 3.419458 0.002159 -0.644917 23 1 0 3.065469 0.006569 1.128045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696493 0.9967698 0.9246084 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 649.6404891861 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= 1.07D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002383 0.000907 -0.000943 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489944296 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000273627 -0.000104872 0.000497979 2 6 -0.000185184 -0.000281314 -0.000382426 3 6 0.000079697 0.000173945 -0.000098144 4 6 0.000209759 0.000186263 0.000202935 5 1 -0.000119374 0.000006091 -0.000035900 6 1 -0.000157372 -0.000013290 -0.000045903 7 6 0.003126808 -0.001529852 -0.000411341 8 1 -0.000087165 0.000003231 -0.000105900 9 6 0.002083277 0.001557986 -0.000684840 10 1 0.000005756 0.000041067 -0.000004135 11 1 0.000061768 -0.000030619 -0.000117006 12 1 0.000171128 0.000005512 -0.000057853 13 6 -0.000317636 -0.000423317 -0.000003073 14 1 -0.000020945 -0.000120109 0.000085677 15 1 -0.000094266 -0.000015995 0.000092054 16 6 -0.000079948 0.000460852 0.000001361 17 1 -0.000036610 0.000123410 0.000098562 18 1 -0.000120654 0.000008960 0.000080914 19 8 -0.005088314 -0.001854285 -0.001685541 20 8 -0.004282798 0.001955616 -0.001630372 21 6 0.001614246 -0.000169604 0.003249723 22 1 0.002258637 -0.000059182 0.000284447 23 1 0.000705566 0.000079508 0.000668782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088314 RMS 0.001187561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587745 RMS 0.000555143 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22674 0.25201 0.25517 0.25888 0.28336 Eigenvalues --- 0.28657 0.29879 0.30408 0.31509 0.31778 Eigenvalues --- 0.31910 0.32732 0.33952 0.35262 0.35268 Eigenvalues --- 0.35973 0.36064 0.36917 0.38789 0.39040 Eigenvalues --- 0.41432 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56223 -0.56152 -0.17502 0.17476 -0.15557 D63 R13 D33 D3 D46 1 0.15498 0.12354 -0.11777 0.11777 0.11205 RFO step: Lambda0=9.629706175D-06 Lambda=-1.69363071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527094 RMS(Int)= 0.00369607 Iteration 2 RMS(Cart)= 0.00444501 RMS(Int)= 0.00122671 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00122670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 0.00053 0.00000 0.00161 0.00145 2.61293 R2 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R3 2.05388 0.00002 0.00000 0.00041 0.00041 2.05429 R4 4.35280 -0.00020 0.00000 0.00242 0.00230 4.35510 R5 2.05786 -0.00002 0.00000 -0.00014 -0.00014 2.05771 R6 2.86242 -0.00016 0.00000 -0.00069 -0.00041 2.86201 R7 2.61304 0.00033 0.00000 0.00016 -0.00001 2.61303 R8 4.32673 -0.00021 0.00000 0.02311 0.02301 4.34974 R9 2.05795 -0.00003 0.00000 -0.00025 -0.00025 2.05771 R10 2.86348 -0.00024 0.00000 -0.00169 -0.00139 2.86209 R11 2.05377 0.00002 0.00000 0.00052 0.00052 2.05428 R12 2.04402 0.00005 0.00000 -0.00057 -0.00057 2.04345 R13 2.61335 0.00203 0.00000 0.00146 0.00127 2.61462 R14 2.63133 0.00259 0.00000 0.00289 0.00288 2.63421 R15 2.04459 0.00003 0.00000 -0.00103 -0.00103 2.04356 R16 2.63512 0.00214 0.00000 -0.00095 -0.00082 2.63430 R17 2.07572 -0.00012 0.00000 -0.00032 -0.00032 2.07541 R18 2.07625 -0.00007 0.00000 0.00005 0.00005 2.07630 R19 2.94584 -0.00023 0.00000 -0.00340 -0.00266 2.94317 R20 2.07583 -0.00013 0.00000 -0.00034 -0.00034 2.07549 R21 2.07650 -0.00009 0.00000 -0.00021 -0.00021 2.07629 R22 2.68300 -0.00057 0.00000 0.00185 0.00164 2.68464 R23 2.68124 -0.00032 0.00000 0.00382 0.00372 2.68496 R24 2.09380 -0.00179 0.00000 -0.00757 -0.00757 2.08623 R25 2.06340 0.00031 0.00000 0.00359 0.00359 2.06700 A1 2.07010 -0.00003 0.00000 -0.00106 -0.00085 2.06925 A2 2.09644 0.00000 0.00000 0.00012 0.00002 2.09645 A3 2.08995 0.00003 0.00000 0.00029 0.00015 2.09011 A4 1.69135 0.00018 0.00000 0.00657 0.00684 1.69819 A5 2.07603 0.00013 0.00000 0.00191 0.00165 2.07768 A6 2.10872 -0.00027 0.00000 -0.00215 -0.00225 2.10647 A7 1.73718 -0.00002 0.00000 -0.00081 -0.00072 1.73645 A8 1.64365 -0.00013 0.00000 -0.00134 -0.00175 1.64190 A9 2.02474 0.00013 0.00000 -0.00168 -0.00132 2.02342 A10 1.69729 0.00020 0.00000 0.00199 0.00227 1.69956 A11 2.07518 0.00012 0.00000 0.00261 0.00237 2.07755 A12 2.10592 -0.00024 0.00000 -0.00049 -0.00059 2.10532 A13 1.73733 -0.00009 0.00000 -0.00169 -0.00161 1.73573 A14 1.64863 -0.00013 0.00000 -0.00414 -0.00455 1.64408 A15 2.02378 0.00012 0.00000 -0.00061 -0.00025 2.02352 A16 2.06846 0.00004 0.00000 0.00029 0.00049 2.06895 A17 2.09040 -0.00001 0.00000 -0.00017 -0.00030 2.09009 A18 2.09707 -0.00003 0.00000 -0.00027 -0.00036 2.09670 A19 1.53923 0.00032 0.00000 0.00589 0.00571 1.54494 A20 1.86569 -0.00009 0.00000 0.00190 0.00200 1.86769 A21 1.77613 0.00032 0.00000 0.01083 0.01215 1.78828 A22 2.22614 -0.00023 0.00000 -0.00516 -0.00469 2.22145 A23 2.04503 0.00011 0.00000 -0.01475 -0.01358 2.03145 A24 1.89408 -0.00015 0.00000 0.00969 0.00740 1.90147 A25 1.87232 -0.00014 0.00000 -0.00364 -0.00357 1.86874 A26 1.54792 0.00029 0.00000 -0.00085 -0.00108 1.54684 A27 1.77767 0.00017 0.00000 0.00784 0.00927 1.78694 A28 2.22145 -0.00021 0.00000 -0.00140 -0.00088 2.22057 A29 1.89206 -0.00002 0.00000 0.01169 0.00952 1.90157 A30 2.04259 0.00006 0.00000 -0.01255 -0.01137 2.03121 A31 1.92233 -0.00004 0.00000 0.00073 0.00076 1.92309 A32 1.88631 -0.00016 0.00000 -0.00111 -0.00108 1.88523 A33 1.96847 0.00028 0.00000 0.00120 0.00110 1.96957 A34 1.83844 0.00009 0.00000 0.00000 -0.00002 1.83843 A35 1.93688 -0.00010 0.00000 -0.00041 -0.00032 1.93655 A36 1.90607 -0.00009 0.00000 -0.00053 -0.00056 1.90551 A37 1.96851 0.00023 0.00000 0.00110 0.00099 1.96951 A38 1.92234 -0.00004 0.00000 0.00028 0.00031 1.92265 A39 1.88709 -0.00014 0.00000 -0.00125 -0.00121 1.88588 A40 1.93729 -0.00009 0.00000 -0.00069 -0.00060 1.93669 A41 1.90556 -0.00006 0.00000 0.00001 -0.00002 1.90554 A42 1.83765 0.00008 0.00000 0.00048 0.00047 1.83812 A43 1.81869 -0.00057 0.00000 0.03824 0.02976 1.84845 A44 1.81993 -0.00054 0.00000 0.03658 0.02839 1.84833 A45 1.84838 0.00236 0.00000 0.03150 0.02482 1.87320 A46 1.92826 -0.00167 0.00000 -0.01573 -0.01407 1.91419 A47 1.91307 -0.00009 0.00000 0.00005 0.00166 1.91473 A48 1.92827 -0.00161 0.00000 -0.01543 -0.01378 1.91449 A49 1.91501 -0.00017 0.00000 -0.00223 -0.00064 1.91437 A50 1.92922 0.00120 0.00000 0.00287 0.00271 1.93194 D1 -1.15366 0.00002 0.00000 0.00160 0.00198 -1.15169 D2 -2.98504 -0.00010 0.00000 -0.00194 -0.00179 -2.98683 D3 0.57545 -0.00008 0.00000 0.00365 0.00366 0.57912 D4 1.74121 -0.00001 0.00000 -0.00133 -0.00109 1.74012 D5 -0.09017 -0.00012 0.00000 -0.00487 -0.00485 -0.09502 D6 -2.81286 -0.00010 0.00000 0.00071 0.00060 -2.81226 D7 0.00274 -0.00003 0.00000 -0.00292 -0.00292 -0.00018 D8 2.89607 -0.00003 0.00000 -0.00365 -0.00377 2.89230 D9 -2.89307 0.00000 0.00000 0.00003 0.00015 -2.89292 D10 0.00026 0.00000 0.00000 -0.00070 -0.00070 -0.00044 D11 -3.03341 -0.00021 0.00000 -0.00556 -0.00547 -3.03887 D12 1.00044 -0.00007 0.00000 -0.00260 -0.00298 0.99746 D13 -0.98448 0.00000 0.00000 -0.01859 -0.01717 -1.00165 D14 -0.92193 -0.00004 0.00000 -0.00200 -0.00207 -0.92399 D15 3.11192 0.00011 0.00000 0.00096 0.00041 3.11234 D16 1.12700 0.00017 0.00000 -0.01503 -0.01377 1.11323 D17 1.12472 0.00006 0.00000 -0.00417 -0.00394 1.12078 D18 -1.12461 0.00021 0.00000 -0.00122 -0.00146 -1.12607 D19 -3.10954 0.00027 0.00000 -0.01721 -0.01564 -3.12518 D20 -0.54201 0.00002 0.00000 -0.00424 -0.00416 -0.54617 D21 -2.71698 0.00000 0.00000 -0.00435 -0.00434 -2.72132 D22 1.56683 0.00000 0.00000 -0.00438 -0.00439 1.56245 D23 1.21380 0.00011 0.00000 0.00228 0.00240 1.21620 D24 -0.96118 0.00008 0.00000 0.00216 0.00222 -0.95896 D25 -2.96055 0.00008 0.00000 0.00213 0.00217 -2.95838 D26 3.00680 0.00004 0.00000 0.00036 0.00044 3.00724 D27 0.83182 0.00001 0.00000 0.00025 0.00026 0.83208 D28 -1.16755 0.00001 0.00000 0.00021 0.00021 -1.16734 D29 1.15470 0.00004 0.00000 -0.00158 -0.00193 1.15277 D30 -1.73765 0.00004 0.00000 -0.00086 -0.00109 -1.73874 D31 2.98963 0.00009 0.00000 -0.00162 -0.00177 2.98786 D32 0.09728 0.00009 0.00000 -0.00090 -0.00093 0.09635 D33 -0.58338 0.00012 0.00000 0.00220 0.00218 -0.58120 D34 2.80745 0.00012 0.00000 0.00292 0.00303 2.81047 D35 -0.99510 0.00004 0.00000 -0.00025 0.00013 -0.99497 D36 3.03912 0.00018 0.00000 0.00237 0.00226 3.04138 D37 0.99067 0.00004 0.00000 0.01477 0.01340 1.00407 D38 -3.10733 -0.00012 0.00000 -0.00310 -0.00256 -3.10989 D39 0.92689 0.00002 0.00000 -0.00048 -0.00044 0.92645 D40 -1.12157 -0.00011 0.00000 0.01193 0.01071 -1.11086 D41 1.12904 -0.00020 0.00000 -0.00123 -0.00099 1.12804 D42 -1.11993 -0.00005 0.00000 0.00139 0.00114 -1.11879 D43 3.11480 -0.00019 0.00000 0.01380 0.01228 3.12708 D44 2.72987 0.00000 0.00000 -0.00114 -0.00114 2.72873 D45 -1.55343 0.00000 0.00000 -0.00137 -0.00136 -1.55479 D46 0.55548 -0.00004 0.00000 -0.00204 -0.00211 0.55337 D47 0.96451 -0.00010 0.00000 -0.00082 -0.00089 0.96362 D48 2.96439 -0.00011 0.00000 -0.00106 -0.00111 2.96328 D49 -1.20988 -0.00015 0.00000 -0.00173 -0.00186 -1.21174 D50 -0.83105 0.00004 0.00000 0.00334 0.00332 -0.82773 D51 1.16882 0.00004 0.00000 0.00311 0.00310 1.17193 D52 -3.00545 0.00000 0.00000 0.00243 0.00235 -3.00310 D53 -0.00311 0.00000 0.00000 0.00161 0.00161 -0.00150 D54 1.77582 0.00017 0.00000 -0.00327 -0.00326 1.77256 D55 -1.91043 -0.00013 0.00000 -0.01089 -0.01161 -1.92204 D56 -1.76699 -0.00025 0.00000 -0.00552 -0.00556 -1.77255 D57 0.01194 -0.00008 0.00000 -0.01041 -0.01043 0.00151 D58 2.60888 -0.00038 0.00000 -0.01803 -0.01878 2.59009 D59 1.90028 0.00025 0.00000 0.01909 0.01976 1.92004 D60 -2.60397 0.00042 0.00000 0.01420 0.01489 -2.58909 D61 -0.00704 0.00012 0.00000 0.00658 0.00653 -0.00051 D62 2.27735 -0.00144 0.00000 -0.11955 -0.12043 2.15692 D63 -2.36431 -0.00087 0.00000 -0.11065 -0.11097 -2.47527 D64 0.31366 -0.00142 0.00000 -0.13006 -0.13102 0.18263 D65 -2.27391 0.00134 0.00000 0.11641 0.11722 -2.15669 D66 -0.30286 0.00125 0.00000 0.12019 0.12106 -0.18181 D67 2.35755 0.00090 0.00000 0.11641 0.11654 2.47408 D68 -0.00762 0.00001 0.00000 0.00309 0.00309 -0.00453 D69 2.15915 0.00006 0.00000 0.00375 0.00378 2.16294 D70 -2.10589 0.00008 0.00000 0.00395 0.00400 -2.10189 D71 -2.17404 -0.00006 0.00000 0.00155 0.00151 -2.17252 D72 -0.00726 -0.00001 0.00000 0.00221 0.00220 -0.00506 D73 2.01088 0.00000 0.00000 0.00240 0.00242 2.01330 D74 2.08997 -0.00006 0.00000 0.00210 0.00205 2.09203 D75 -2.02644 -0.00001 0.00000 0.00276 0.00274 -2.02369 D76 -0.00829 0.00000 0.00000 0.00296 0.00296 -0.00534 D77 -0.50003 0.00147 0.00000 0.20610 0.20641 -0.29361 D78 1.58840 0.00004 0.00000 0.19780 0.19678 1.78518 D79 -2.56467 0.00040 0.00000 0.19113 0.19212 -2.37255 D80 0.49594 -0.00137 0.00000 -0.20237 -0.20265 0.29329 D81 -1.59248 0.00009 0.00000 -0.19386 -0.19283 -1.78530 D82 2.55929 -0.00024 0.00000 -0.18582 -0.18683 2.37246 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.360622 0.001800 NO RMS Displacement 0.055183 0.001200 NO Predicted change in Energy=-1.114102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.782575 0.878231 0.077699 2 6 0 -3.459818 0.217236 -1.093104 3 6 0 -3.462576 2.950763 -1.094047 4 6 0 -3.784145 2.290050 0.077304 5 1 0 -4.248636 0.338443 0.898168 6 1 0 -4.251769 2.829243 0.897267 7 6 0 -5.287809 0.891950 -2.323745 8 1 0 -4.959570 0.236223 -3.118472 9 6 0 -5.286836 2.275548 -2.324639 10 1 0 -4.958641 2.929055 -3.121289 11 1 0 -3.600427 4.029582 -1.147233 12 1 0 -3.596229 -0.861795 -1.145813 13 6 0 -2.454088 2.363359 -2.059333 14 1 0 -2.623066 2.757598 -3.070367 15 1 0 -1.457138 2.723313 -1.769974 16 6 0 -2.455012 0.805901 -2.061394 17 1 0 -2.629566 0.414389 -3.072590 18 1 0 -1.456978 0.443971 -1.778320 19 8 0 -6.355161 0.440602 -1.549030 20 8 0 -6.353941 2.729544 -1.551049 21 6 0 -7.151221 1.585632 -1.278030 22 1 0 -8.038601 1.585304 -1.934793 23 1 0 -7.449298 1.586924 -0.225620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382702 0.000000 3 C 2.402244 2.733528 0.000000 4 C 1.411820 2.402415 1.382754 0.000000 5 H 1.087085 2.145248 3.378021 2.167565 0.000000 6 H 2.167553 3.378068 2.145442 1.087079 2.490802 7 C 2.834229 2.304619 3.013693 3.159229 3.430303 8 H 3.465977 2.520264 3.702433 3.976532 4.080352 9 C 3.160147 3.015182 2.301782 2.833306 3.900862 10 H 3.977755 3.703237 2.519601 3.466809 4.834399 11 H 3.385949 3.815322 1.088891 2.135232 4.269467 12 H 2.135274 1.088896 3.815250 3.386067 2.458468 13 C 2.921881 2.559479 1.514552 2.517864 4.008428 14 H 3.845362 3.326133 2.155907 3.387409 4.923826 15 H 3.496553 3.278613 2.128472 3.002518 4.538618 16 C 2.518605 1.514511 2.559566 2.922896 3.492078 17 H 3.386576 2.155586 3.322910 3.843564 4.288831 18 H 3.006957 2.128919 3.282478 3.502436 3.868860 19 O 3.075055 2.939519 3.856807 3.560272 3.230583 20 O 3.562598 3.859709 2.935606 3.073848 4.018500 21 C 3.699485 3.941213 3.937452 3.697341 3.836185 22 H 4.760655 4.852351 4.848849 4.758739 4.893278 23 H 3.746879 4.306336 4.302112 3.744261 3.614671 6 7 8 9 10 6 H 0.000000 7 C 3.898898 0.000000 8 H 4.832276 1.081346 0.000000 9 C 3.429085 1.383599 2.212718 0.000000 10 H 4.081473 2.212290 2.692833 1.081404 0.000000 11 H 2.458666 3.751823 4.485825 2.703128 2.636817 12 H 4.269387 2.706397 2.637371 3.753759 4.486559 13 C 3.491444 3.203893 3.453103 2.846500 2.778587 14 H 4.289514 3.337506 3.437862 2.807874 2.342413 15 H 3.864630 4.281892 4.502343 3.895477 3.758843 16 C 4.009479 2.846220 2.777545 3.201310 3.449538 17 H 4.921669 2.802693 2.337256 3.329328 3.427900 18 H 4.545234 3.895310 3.755971 4.280299 4.498983 19 O 4.014253 1.393965 2.110117 2.260512 3.258016 20 O 3.228517 2.260630 3.258486 1.394011 2.110052 21 C 3.832141 2.246557 3.164090 2.246621 3.163827 22 H 4.889585 2.863369 3.563923 2.863674 3.563650 23 H 3.609490 3.091465 4.048671 3.091331 4.048406 11 12 13 14 15 11 H 0.000000 12 H 4.891379 0.000000 13 C 2.218630 3.541274 0.000000 14 H 2.504322 4.213189 1.098257 0.000000 15 H 2.586085 4.221171 1.098729 1.746879 0.000000 16 C 3.541157 2.218529 1.557460 2.203496 2.181089 17 H 4.209417 2.505105 2.203626 2.343219 2.898711 18 H 4.224838 2.584857 2.181112 2.895172 2.279358 19 O 4.542112 3.077422 4.379015 4.648814 5.408347 20 O 3.071646 4.546087 3.949848 4.028467 4.901699 21 C 4.312556 4.318025 4.824764 5.009009 5.827427 22 H 5.127586 5.132782 5.639828 5.656132 6.681160 23 H 4.650780 4.657158 5.377497 5.723249 6.291454 16 17 18 19 20 16 C 0.000000 17 H 1.098302 0.000000 18 H 1.098725 1.746703 0.000000 19 O 3.950584 4.025168 4.903548 0.000000 20 O 4.377499 4.641766 5.408858 2.288943 0.000000 21 C 4.824522 5.003760 5.829072 1.420650 1.420820 22 H 5.639145 5.650069 6.681683 2.071986 2.072347 23 H 5.378006 5.719256 6.294849 2.064608 2.064497 21 22 23 21 C 0.000000 22 H 1.103985 0.000000 23 H 1.093809 1.807914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818401 0.707162 1.466643 2 6 0 -1.106872 1.366991 0.286272 3 6 0 -1.102897 -1.366533 0.287819 4 6 0 -0.816206 -0.704656 1.467537 5 1 0 -0.376909 1.247876 2.299989 6 1 0 -0.372666 -1.242923 2.301374 7 6 0 0.756817 0.692053 -0.889479 8 1 0 0.451808 1.346938 -1.694093 9 6 0 0.756473 -0.691546 -0.889183 10 1 0 0.452134 -1.345895 -1.694564 11 1 0 -0.963072 -2.445335 0.239660 12 1 0 -0.969439 2.446039 0.236648 13 6 0 -2.082814 -0.780432 -0.707227 14 1 0 -1.884002 -1.175470 -1.712507 15 1 0 -3.087687 -1.140595 -0.446999 16 6 0 -2.082508 0.777024 -0.710632 17 1 0 -1.878459 1.167738 -1.716602 18 1 0 -3.088593 1.138739 -0.457353 19 8 0 1.800725 1.144565 -0.084105 20 8 0 1.800562 -1.144378 -0.084143 21 6 0 2.588968 0.000137 0.211199 22 1 0 3.495281 0.000305 -0.419181 23 1 0 2.855964 -0.000105 1.271921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521597 0.9973172 0.9259991 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 648.8376724923 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001704 -0.001343 0.000661 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577038 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000039756 0.000079761 -0.000131290 2 6 -0.000067020 0.000098940 0.000100081 3 6 -0.000005557 -0.000076979 0.000111718 4 6 -0.000077997 -0.000091761 -0.000093287 5 1 0.000013332 0.000005217 0.000013764 6 1 0.000010605 -0.000006137 0.000010402 7 6 -0.000939397 0.000331438 0.000359360 8 1 0.000060033 -0.000005533 0.000046213 9 6 -0.000822185 -0.000324693 0.000293771 10 1 0.000086297 0.000011433 0.000063991 11 1 -0.000032971 0.000007647 0.000039756 12 1 -0.000028866 -0.000006761 0.000051140 13 6 0.000035444 0.000067687 -0.000004953 14 1 -0.000011370 0.000019830 -0.000018229 15 1 0.000008985 0.000006537 -0.000032482 16 6 0.000030966 -0.000072260 -0.000002876 17 1 0.000006287 -0.000018094 -0.000018641 18 1 0.000007740 -0.000006215 -0.000013328 19 8 0.001017883 0.000083818 0.000151317 20 8 0.000852247 -0.000187387 0.000146883 21 6 0.000269558 0.000083515 -0.001214324 22 1 -0.000595992 0.000022013 0.000268989 23 1 0.000221734 -0.000022014 -0.000127975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214324 RMS 0.000295301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944476 RMS 0.000148947 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00407 0.00438 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10112 0.10658 0.10958 0.11803 Eigenvalues --- 0.11867 0.12630 0.14564 0.18601 0.18981 Eigenvalues --- 0.23125 0.25514 0.25780 0.25890 0.28657 Eigenvalues --- 0.29153 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31963 0.32745 0.33964 0.35267 0.35269 Eigenvalues --- 0.35973 0.36065 0.37265 0.38791 0.39082 Eigenvalues --- 0.41527 0.41589 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56228 0.56149 -0.17448 0.17440 0.15650 D63 R13 D33 D3 D46 1 -0.15619 -0.12390 0.11774 -0.11759 -0.11208 RFO step: Lambda0=5.557138771D-07 Lambda=-2.00921436D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425372 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61293 -0.00012 0.00000 0.00055 0.00055 2.61348 R2 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66723 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.35510 -0.00004 0.00000 -0.01300 -0.01300 4.34210 R5 2.05771 0.00001 0.00000 0.00007 0.00007 2.05779 R6 2.86201 0.00002 0.00000 0.00057 0.00057 2.86258 R7 2.61303 -0.00009 0.00000 -0.00035 -0.00035 2.61268 R8 4.34974 -0.00003 0.00000 0.00652 0.00652 4.35626 R9 2.05771 0.00001 0.00000 0.00005 0.00005 2.05775 R10 2.86209 0.00002 0.00000 -0.00014 -0.00014 2.86195 R11 2.05428 0.00000 0.00000 0.00004 0.00004 2.05433 R12 2.04345 -0.00001 0.00000 0.00024 0.00024 2.04368 R13 2.61462 -0.00031 0.00000 -0.00040 -0.00041 2.61422 R14 2.63421 -0.00094 0.00000 -0.00167 -0.00167 2.63254 R15 2.04356 -0.00001 0.00000 -0.00019 -0.00019 2.04336 R16 2.63430 -0.00087 0.00000 -0.00377 -0.00377 2.63053 R17 2.07541 0.00002 0.00000 0.00020 0.00020 2.07561 R18 2.07630 0.00000 0.00000 0.00004 0.00004 2.07634 R19 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R20 2.07549 0.00002 0.00000 -0.00001 -0.00001 2.07548 R21 2.07629 0.00001 0.00000 -0.00006 -0.00006 2.07623 R22 2.68464 -0.00009 0.00000 -0.00052 -0.00051 2.68412 R23 2.68496 -0.00020 0.00000 -0.00009 -0.00008 2.68488 R24 2.08623 0.00032 0.00000 0.00095 0.00095 2.08718 R25 2.06700 -0.00019 0.00000 -0.00044 -0.00044 2.06656 A1 2.06925 0.00001 0.00000 -0.00082 -0.00082 2.06843 A2 2.09645 0.00001 0.00000 0.00056 0.00056 2.09701 A3 2.09011 -0.00001 0.00000 0.00032 0.00032 2.09042 A4 1.69819 -0.00006 0.00000 0.00259 0.00259 1.70078 A5 2.07768 -0.00002 0.00000 -0.00081 -0.00081 2.07687 A6 2.10647 0.00005 0.00000 -0.00161 -0.00163 2.10484 A7 1.73645 0.00001 0.00000 -0.00050 -0.00050 1.73595 A8 1.64190 0.00005 0.00000 0.00360 0.00360 1.64550 A9 2.02342 -0.00002 0.00000 0.00007 0.00006 2.02349 A10 1.69956 -0.00007 0.00000 -0.00225 -0.00224 1.69732 A11 2.07755 -0.00002 0.00000 -0.00030 -0.00030 2.07725 A12 2.10532 0.00006 0.00000 0.00170 0.00169 2.10701 A13 1.73573 0.00001 0.00000 0.00028 0.00028 1.73600 A14 1.64408 0.00004 0.00000 -0.00213 -0.00213 1.64195 A15 2.02352 -0.00002 0.00000 0.00033 0.00033 2.02386 A16 2.06895 0.00000 0.00000 0.00045 0.00045 2.06940 A17 2.09009 -0.00001 0.00000 0.00008 0.00008 2.09017 A18 2.09670 0.00001 0.00000 -0.00017 -0.00017 2.09653 A19 1.54494 0.00001 0.00000 0.00304 0.00304 1.54799 A20 1.86769 0.00001 0.00000 0.00243 0.00242 1.87012 A21 1.78828 -0.00025 0.00000 -0.00190 -0.00190 1.78638 A22 2.22145 0.00000 0.00000 -0.00204 -0.00205 2.21941 A23 2.03145 -0.00005 0.00000 0.00000 0.00000 2.03145 A24 1.90147 0.00016 0.00000 -0.00011 -0.00011 1.90136 A25 1.86874 0.00002 0.00000 -0.00223 -0.00223 1.86651 A26 1.54684 -0.00001 0.00000 -0.00408 -0.00408 1.54277 A27 1.78694 -0.00023 0.00000 -0.00092 -0.00092 1.78602 A28 2.22057 0.00002 0.00000 0.00161 0.00159 2.22216 A29 1.90157 0.00012 0.00000 0.00077 0.00077 1.90234 A30 2.03121 -0.00004 0.00000 0.00167 0.00166 2.03288 A31 1.92309 0.00001 0.00000 -0.00042 -0.00042 1.92267 A32 1.88523 0.00003 0.00000 0.00116 0.00116 1.88639 A33 1.96957 -0.00005 0.00000 -0.00044 -0.00046 1.96911 A34 1.83843 -0.00002 0.00000 -0.00049 -0.00049 1.83794 A35 1.93655 0.00003 0.00000 0.00030 0.00031 1.93686 A36 1.90551 0.00001 0.00000 -0.00008 -0.00007 1.90544 A37 1.96951 -0.00005 0.00000 -0.00029 -0.00031 1.96920 A38 1.92265 0.00001 0.00000 0.00029 0.00030 1.92295 A39 1.88588 0.00002 0.00000 -0.00040 -0.00040 1.88548 A40 1.93669 0.00002 0.00000 -0.00010 -0.00010 1.93659 A41 1.90554 0.00001 0.00000 0.00013 0.00013 1.90568 A42 1.83812 -0.00001 0.00000 0.00042 0.00042 1.83853 A43 1.84845 -0.00021 0.00000 -0.00065 -0.00065 1.84780 A44 1.84833 -0.00019 0.00000 -0.00089 -0.00089 1.84743 A45 1.87320 0.00001 0.00000 -0.00003 -0.00003 1.87317 A46 1.91419 0.00038 0.00000 0.00386 0.00385 1.91804 A47 1.91473 -0.00029 0.00000 -0.00221 -0.00221 1.91252 A48 1.91449 0.00035 0.00000 0.00359 0.00358 1.91807 A49 1.91437 -0.00025 0.00000 -0.00285 -0.00285 1.91152 A50 1.93194 -0.00020 0.00000 -0.00228 -0.00228 1.92965 D1 -1.15169 -0.00003 0.00000 -0.00082 -0.00082 -1.15251 D2 -2.98683 0.00001 0.00000 -0.00158 -0.00158 -2.98841 D3 0.57912 0.00000 0.00000 0.00468 0.00468 0.58379 D4 1.74012 -0.00002 0.00000 -0.00054 -0.00054 1.73958 D5 -0.09502 0.00002 0.00000 -0.00130 -0.00130 -0.09632 D6 -2.81226 0.00001 0.00000 0.00496 0.00496 -2.80730 D7 -0.00018 0.00000 0.00000 -0.00085 -0.00085 -0.00104 D8 2.89230 0.00001 0.00000 0.00073 0.00073 2.89303 D9 -2.89292 -0.00002 0.00000 -0.00117 -0.00117 -2.89409 D10 -0.00044 0.00000 0.00000 0.00041 0.00041 -0.00003 D11 -3.03887 0.00003 0.00000 -0.00399 -0.00398 -3.04285 D12 0.99746 0.00002 0.00000 -0.00345 -0.00346 0.99400 D13 -1.00165 -0.00004 0.00000 -0.00343 -0.00343 -1.00508 D14 -0.92399 -0.00001 0.00000 -0.00425 -0.00425 -0.92824 D15 3.11234 -0.00002 0.00000 -0.00372 -0.00372 3.10862 D16 1.11323 -0.00008 0.00000 -0.00369 -0.00369 1.10954 D17 1.12078 -0.00002 0.00000 -0.00346 -0.00345 1.11733 D18 -1.12607 -0.00003 0.00000 -0.00293 -0.00293 -1.12900 D19 -3.12518 -0.00010 0.00000 -0.00290 -0.00290 -3.12808 D20 -0.54617 0.00001 0.00000 -0.01032 -0.01032 -0.55648 D21 -2.72132 0.00001 0.00000 -0.01019 -0.01019 -2.73151 D22 1.56245 0.00001 0.00000 -0.01062 -0.01062 1.55182 D23 1.21620 -0.00002 0.00000 -0.00535 -0.00535 1.21085 D24 -0.95896 -0.00002 0.00000 -0.00522 -0.00522 -0.96418 D25 -2.95838 -0.00002 0.00000 -0.00565 -0.00565 -2.96403 D26 3.00724 0.00001 0.00000 -0.00405 -0.00405 3.00318 D27 0.83208 0.00001 0.00000 -0.00392 -0.00392 0.82816 D28 -1.16734 0.00001 0.00000 -0.00435 -0.00435 -1.17169 D29 1.15277 0.00002 0.00000 -0.00114 -0.00114 1.15163 D30 -1.73874 0.00001 0.00000 -0.00276 -0.00277 -1.74151 D31 2.98786 -0.00001 0.00000 -0.00227 -0.00227 2.98559 D32 0.09635 -0.00002 0.00000 -0.00389 -0.00389 0.09246 D33 -0.58120 0.00000 0.00000 0.00239 0.00240 -0.57881 D34 2.81047 -0.00001 0.00000 0.00077 0.00077 2.81124 D35 -0.99497 -0.00001 0.00000 -0.00365 -0.00364 -0.99861 D36 3.04138 -0.00003 0.00000 -0.00335 -0.00335 3.03803 D37 1.00407 0.00002 0.00000 -0.00404 -0.00404 1.00003 D38 -3.10989 0.00003 0.00000 -0.00279 -0.00279 -3.11268 D39 0.92645 0.00001 0.00000 -0.00250 -0.00250 0.92395 D40 -1.11086 0.00006 0.00000 -0.00319 -0.00319 -1.11405 D41 1.12804 0.00004 0.00000 -0.00270 -0.00270 1.12534 D42 -1.11879 0.00002 0.00000 -0.00241 -0.00241 -1.12121 D43 3.12708 0.00008 0.00000 -0.00310 -0.00310 3.12398 D44 2.72873 -0.00002 0.00000 -0.00851 -0.00851 2.72022 D45 -1.55479 -0.00002 0.00000 -0.00867 -0.00867 -1.56347 D46 0.55337 -0.00002 0.00000 -0.00825 -0.00826 0.54511 D47 0.96362 0.00002 0.00000 -0.00487 -0.00487 0.95875 D48 2.96328 0.00002 0.00000 -0.00503 -0.00503 2.95825 D49 -1.21174 0.00002 0.00000 -0.00462 -0.00461 -1.21635 D50 -0.82773 0.00000 0.00000 -0.00415 -0.00415 -0.83189 D51 1.17193 -0.00001 0.00000 -0.00431 -0.00431 1.16762 D52 -3.00310 0.00000 0.00000 -0.00389 -0.00389 -3.00699 D53 -0.00150 0.00000 0.00000 0.00417 0.00417 0.00268 D54 1.77256 0.00001 0.00000 -0.00241 -0.00242 1.77014 D55 -1.92204 0.00020 0.00000 0.00595 0.00595 -1.91609 D56 -1.77255 -0.00002 0.00000 -0.00099 -0.00098 -1.77353 D57 0.00151 0.00000 0.00000 -0.00757 -0.00757 -0.00606 D58 2.59009 0.00018 0.00000 0.00079 0.00080 2.59089 D59 1.92004 -0.00021 0.00000 0.00309 0.00310 1.92313 D60 -2.58909 -0.00020 0.00000 -0.00349 -0.00350 -2.59258 D61 -0.00051 -0.00001 0.00000 0.00487 0.00487 0.00437 D62 2.15692 0.00015 0.00000 -0.00046 -0.00046 2.15646 D63 -2.47527 0.00002 0.00000 0.00204 0.00205 -2.47323 D64 0.18263 0.00020 0.00000 -0.00226 -0.00226 0.18037 D65 -2.15669 -0.00015 0.00000 -0.00275 -0.00274 -2.15943 D66 -0.18181 -0.00019 0.00000 -0.00539 -0.00539 -0.18720 D67 2.47408 -0.00001 0.00000 0.00197 0.00197 2.47605 D68 -0.00453 0.00000 0.00000 0.01134 0.01134 0.00681 D69 2.16294 -0.00001 0.00000 0.01142 0.01142 2.17435 D70 -2.10189 -0.00001 0.00000 0.01195 0.01195 -2.08994 D71 -2.17252 0.00002 0.00000 0.01200 0.01200 -2.16052 D72 -0.00506 0.00001 0.00000 0.01208 0.01208 0.00702 D73 2.01330 0.00001 0.00000 0.01261 0.01261 2.02591 D74 2.09203 0.00001 0.00000 0.01246 0.01246 2.10449 D75 -2.02369 0.00000 0.00000 0.01254 0.01254 -2.01115 D76 -0.00534 0.00001 0.00000 0.01307 0.01307 0.00773 D77 -0.29361 -0.00031 0.00000 -0.00107 -0.00107 -0.29468 D78 1.78518 0.00032 0.00000 0.00536 0.00537 1.79054 D79 -2.37255 0.00014 0.00000 0.00359 0.00359 -2.36896 D80 0.29329 0.00030 0.00000 0.00398 0.00398 0.29727 D81 -1.78530 -0.00035 0.00000 -0.00263 -0.00263 -1.78794 D82 2.37246 -0.00017 0.00000 -0.00027 -0.00027 2.37219 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.020504 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-9.799326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786268 0.879346 0.076817 2 6 0 -3.465662 0.218811 -1.095180 3 6 0 -3.459743 2.951541 -1.093374 4 6 0 -3.783701 2.290778 0.077073 5 1 0 -4.253263 0.340252 0.897201 6 1 0 -4.248833 2.831049 0.897774 7 6 0 -5.285759 0.893393 -2.324732 8 1 0 -4.957480 0.241123 -3.122451 9 6 0 -5.288457 2.276774 -2.324062 10 1 0 -4.958647 2.933362 -3.117366 11 1 0 -3.596660 4.030530 -1.146079 12 1 0 -3.603914 -0.860026 -1.147861 13 6 0 -2.455101 2.362712 -2.061677 14 1 0 -2.629825 2.754006 -3.072996 15 1 0 -1.456771 2.724386 -1.779210 16 6 0 -2.454621 0.805065 -2.058899 17 1 0 -2.622005 0.410360 -3.070059 18 1 0 -1.458425 0.444801 -1.767470 19 8 0 -6.352249 0.438775 -1.552335 20 8 0 -6.352157 2.727431 -1.547428 21 6 0 -7.149207 1.582307 -1.279091 22 1 0 -8.040710 1.583655 -1.931101 23 1 0 -7.443645 1.580635 -0.225899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382993 0.000000 3 C 2.402074 2.732738 0.000000 4 C 1.411435 2.401744 1.382571 0.000000 5 H 1.087077 2.145843 3.378001 2.167407 0.000000 6 H 2.167275 3.377723 2.145192 1.087102 2.490801 7 C 2.831273 2.297742 3.014391 3.158723 3.428245 8 H 3.466176 2.517111 3.702261 3.976908 4.082076 9 C 3.158100 3.011304 2.305233 2.833714 3.898497 10 H 3.974451 3.699599 2.518648 3.463792 4.830997 11 H 3.385467 3.814309 1.088917 2.134905 4.268989 12 H 2.135065 1.088934 3.814682 3.385314 2.458577 13 C 2.923275 2.559621 1.514476 2.518849 4.009824 14 H 3.843570 3.322288 2.155618 3.386582 4.921811 15 H 3.503651 3.283511 2.129288 3.008056 4.546167 16 C 2.517952 1.514811 2.559272 2.921672 3.491373 17 H 3.387961 2.156060 3.326664 3.845770 4.290113 18 H 3.001512 2.128860 3.277717 3.495265 3.862968 19 O 3.071236 2.930829 3.858916 3.561225 3.227332 20 O 3.554908 3.850917 2.936400 3.070282 4.010011 21 C 3.693508 3.932106 3.939726 3.696991 3.829548 22 H 4.756896 4.846920 4.853674 4.759718 4.887750 23 H 3.736288 4.293550 4.301554 3.740493 3.602561 6 7 8 9 10 6 H 0.000000 7 C 3.900547 0.000000 8 H 4.834470 1.081471 0.000000 9 C 3.430490 1.383384 2.211526 0.000000 10 H 4.078682 2.212859 2.692245 1.081302 0.000000 11 H 2.457929 3.752853 4.485252 2.706562 2.635291 12 H 4.269025 2.699649 2.635085 3.749753 4.483754 13 C 3.492158 3.200113 3.447938 2.846777 2.776304 14 H 4.288838 3.328028 3.425639 2.803030 2.336140 15 H 3.869526 4.279168 4.497316 3.896028 3.754659 16 C 4.008207 2.844963 2.777315 3.204195 3.452557 17 H 4.924429 2.807921 2.342184 3.339158 3.439138 18 H 4.536969 3.893618 3.757770 4.281946 4.501856 19 O 4.018752 1.393081 2.109433 2.259526 3.257977 20 O 3.227029 2.259447 3.256923 1.392017 2.109262 21 C 3.835396 2.245085 3.162344 2.244246 3.162777 22 H 4.892530 2.867257 3.567634 2.865262 3.567639 23 H 3.610124 3.087697 4.045408 3.087351 4.045450 11 12 13 14 15 11 H 0.000000 12 H 4.890561 0.000000 13 C 2.218805 3.541309 0.000000 14 H 2.505453 4.209064 1.098365 0.000000 15 H 2.585729 4.225734 1.098753 1.746658 0.000000 16 C 3.541344 2.218872 1.557649 2.203965 2.181220 17 H 4.213939 2.504570 2.203717 2.343661 2.894611 18 H 4.220857 2.586428 2.181353 2.899828 2.279616 19 O 4.545219 3.066566 4.375925 4.639951 5.407512 20 O 3.074396 4.536776 3.947723 4.022912 4.900871 21 C 4.316489 4.307124 4.822459 5.001579 5.827374 22 H 5.133521 5.125446 5.641188 5.652550 6.683755 23 H 4.652742 4.642239 5.372830 5.714510 6.289961 16 17 18 19 20 16 C 0.000000 17 H 1.098296 0.000000 18 H 1.098693 1.746952 0.000000 19 O 3.947440 4.027283 4.898553 0.000000 20 O 4.375829 4.647715 5.404390 2.288661 0.000000 21 C 4.821965 5.007652 5.823868 1.420377 1.420775 22 H 5.641536 5.660054 6.682083 2.074878 2.075244 23 H 5.371384 5.719003 6.284061 2.062626 2.062262 21 22 23 21 C 0.000000 22 H 1.104489 0.000000 23 H 1.093577 1.806712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813184 0.701589 1.468881 2 6 0 -1.098812 1.365727 0.289895 3 6 0 -1.107517 -1.366990 0.283847 4 6 0 -0.817172 -0.709835 1.465095 5 1 0 -0.369775 1.237894 2.304046 6 1 0 -0.376714 -1.252889 2.297490 7 6 0 0.755695 0.692594 -0.887948 8 1 0 0.451474 1.347435 -1.693065 9 6 0 0.756986 -0.690786 -0.891088 10 1 0 0.449796 -1.344808 -1.695515 11 1 0 -0.970203 -2.445976 0.232125 12 1 0 -0.958001 2.444555 0.244299 13 6 0 -2.082902 -0.774383 -0.711683 14 1 0 -1.879149 -1.163053 -1.718572 15 1 0 -3.089407 -1.135760 -0.459468 16 6 0 -2.081903 0.783249 -0.704542 17 1 0 -1.884704 1.180582 -1.709278 18 1 0 -3.085812 1.143781 -0.441278 19 8 0 1.799658 1.143908 -0.083504 20 8 0 1.797131 -1.144751 -0.085034 21 6 0 2.587163 -0.001242 0.209650 22 1 0 3.497300 -0.001743 -0.416086 23 1 0 2.850761 -0.002817 1.270980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528769 0.9986165 0.9271176 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 649.0813148944 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001674 -0.000181 0.000655 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584909 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000024370 -0.000039466 -0.000066773 2 6 0.000077168 0.000022987 0.000081406 3 6 -0.000089550 0.000050256 -0.000056798 4 6 0.000032030 -0.000000799 0.000064251 5 1 -0.000034422 0.000006021 -0.000018487 6 1 -0.000005877 0.000000867 -0.000007281 7 6 -0.000120174 0.000013269 -0.000249680 8 1 0.000038190 -0.000003104 0.000020900 9 6 0.000339056 -0.000044856 -0.000043272 10 1 -0.000010098 -0.000022043 -0.000039144 11 1 0.000039554 0.000008195 0.000031050 12 1 -0.000019924 0.000004303 -0.000004779 13 6 0.000051529 -0.000009966 -0.000010770 14 1 -0.000001120 -0.000006340 0.000006774 15 1 -0.000011456 0.000006849 0.000002510 16 6 -0.000082477 -0.000022543 -0.000009723 17 1 -0.000005232 0.000002748 -0.000003807 18 1 0.000004809 -0.000003256 -0.000004734 19 8 0.000160599 0.000038823 0.000108071 20 8 -0.000201598 -0.000049957 0.000077870 21 6 -0.000127812 0.000053958 0.000123991 22 1 0.000021701 0.000017987 -0.000029776 23 1 -0.000030524 -0.000023934 0.000028202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339056 RMS 0.000074269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251732 RMS 0.000032762 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00020 0.00246 0.00403 0.00470 Eigenvalues --- 0.01344 0.01446 0.01499 0.01604 0.02305 Eigenvalues --- 0.02371 0.02528 0.02840 0.03215 0.03500 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09192 0.09439 Eigenvalues --- 0.09559 0.10147 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18980 Eigenvalues --- 0.23122 0.25515 0.25794 0.25891 0.28658 Eigenvalues --- 0.29167 0.29885 0.30412 0.31511 0.31911 Eigenvalues --- 0.31969 0.32752 0.33970 0.35268 0.35269 Eigenvalues --- 0.35974 0.36065 0.37350 0.38791 0.39098 Eigenvalues --- 0.41530 0.41592 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56308 0.56107 -0.17453 0.17416 0.15656 D63 R13 D33 D3 D46 1 -0.15621 -0.12372 0.11810 -0.11693 -0.11238 RFO step: Lambda0=1.192395006D-09 Lambda=-1.96599137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06228955 RMS(Int)= 0.00240487 Iteration 2 RMS(Cart)= 0.00300476 RMS(Int)= 0.00063650 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00063650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 -0.00005 0.00000 -0.00325 -0.00326 2.61022 R2 2.66723 0.00001 0.00000 0.00036 0.00032 2.66754 R3 2.05428 0.00000 0.00000 0.00017 0.00017 2.05445 R4 4.34210 -0.00003 0.00000 0.00169 0.00165 4.34375 R5 2.05779 0.00000 0.00000 -0.00066 -0.00066 2.05713 R6 2.86258 -0.00003 0.00000 -0.00118 -0.00107 2.86150 R7 2.61268 0.00003 0.00000 0.00267 0.00264 2.61532 R8 4.35626 -0.00002 0.00000 -0.01239 -0.01245 4.34381 R9 2.05775 0.00000 0.00000 0.00064 0.00064 2.05840 R10 2.86195 0.00003 0.00000 0.00063 0.00070 2.86265 R11 2.05433 0.00000 0.00000 -0.00048 -0.00048 2.05384 R12 2.04368 0.00000 0.00000 -0.00047 -0.00047 2.04322 R13 2.61422 -0.00007 0.00000 -0.00086 -0.00140 2.61282 R14 2.63254 0.00003 0.00000 0.00380 0.00372 2.63626 R15 2.04336 0.00001 0.00000 0.00065 0.00065 2.04401 R16 2.63053 0.00025 0.00000 0.00920 0.00905 2.63958 R17 2.07561 -0.00001 0.00000 0.00146 0.00146 2.07707 R18 2.07634 -0.00001 0.00000 -0.00085 -0.00085 2.07550 R19 2.94353 0.00003 0.00000 0.00036 0.00057 2.94410 R20 2.07548 0.00000 0.00000 -0.00182 -0.00182 2.07366 R21 2.07623 0.00000 0.00000 0.00088 0.00088 2.07711 R22 2.68412 0.00008 0.00000 0.00183 0.00215 2.68628 R23 2.68488 0.00000 0.00000 -0.00193 -0.00166 2.68322 R24 2.08718 0.00000 0.00000 0.00032 0.00032 2.08750 R25 2.06656 0.00003 0.00000 0.00071 0.00071 2.06727 A1 2.06843 0.00002 0.00000 -0.00109 -0.00189 2.06654 A2 2.09701 -0.00001 0.00000 0.00302 0.00340 2.10041 A3 2.09042 -0.00001 0.00000 -0.00054 -0.00014 2.09029 A4 1.70078 -0.00001 0.00000 0.00166 0.00219 1.70298 A5 2.07687 -0.00001 0.00000 0.00275 0.00275 2.07962 A6 2.10484 0.00002 0.00000 -0.01452 -0.01552 2.08932 A7 1.73595 -0.00001 0.00000 -0.01371 -0.01353 1.72243 A8 1.64550 -0.00001 0.00000 0.02314 0.02239 1.66789 A9 2.02349 0.00000 0.00000 0.00700 0.00799 2.03147 A10 1.69732 -0.00002 0.00000 -0.00847 -0.00792 1.68940 A11 2.07725 -0.00001 0.00000 -0.00465 -0.00462 2.07263 A12 2.10701 -0.00001 0.00000 0.01606 0.01495 2.12197 A13 1.73600 0.00003 0.00000 0.01739 0.01765 1.75365 A14 1.64195 -0.00001 0.00000 -0.02123 -0.02198 1.61997 A15 2.02386 0.00001 0.00000 -0.00605 -0.00502 2.01884 A16 2.06940 -0.00001 0.00000 0.00134 0.00050 2.06990 A17 2.09017 0.00001 0.00000 -0.00015 0.00022 2.09040 A18 2.09653 0.00000 0.00000 -0.00488 -0.00454 2.09199 A19 1.54799 0.00000 0.00000 0.00922 0.00974 1.55772 A20 1.87012 0.00000 0.00000 -0.00297 -0.00415 1.86596 A21 1.78638 -0.00007 0.00000 -0.03362 -0.03303 1.75335 A22 2.21941 0.00001 0.00000 0.00586 0.00542 2.22483 A23 2.03145 0.00002 0.00000 0.00373 0.00375 2.03520 A24 1.90136 0.00000 0.00000 0.00330 0.00341 1.90478 A25 1.86651 0.00002 0.00000 0.00393 0.00272 1.86923 A26 1.54277 0.00002 0.00000 -0.00166 -0.00113 1.54163 A27 1.78602 0.00000 0.00000 0.01608 0.01675 1.80277 A28 2.22216 -0.00002 0.00000 -0.00189 -0.00227 2.21988 A29 1.90234 -0.00005 0.00000 -0.00785 -0.00755 1.89479 A30 2.03288 0.00004 0.00000 0.00114 0.00111 2.03399 A31 1.92267 0.00000 0.00000 -0.00837 -0.00729 1.91538 A32 1.88639 0.00000 0.00000 0.01156 0.01268 1.89907 A33 1.96911 -0.00001 0.00000 -0.00264 -0.00619 1.96292 A34 1.83794 0.00000 0.00000 -0.00370 -0.00421 1.83373 A35 1.93686 0.00000 0.00000 0.00093 0.00181 1.93867 A36 1.90544 0.00001 0.00000 0.00262 0.00379 1.90923 A37 1.96920 0.00001 0.00000 0.00228 -0.00135 1.96784 A38 1.92295 0.00000 0.00000 0.00800 0.00925 1.93220 A39 1.88548 -0.00001 0.00000 -0.01108 -0.01009 1.87539 A40 1.93659 0.00000 0.00000 -0.00147 -0.00045 1.93614 A41 1.90568 0.00000 0.00000 -0.00190 -0.00082 1.90486 A42 1.83853 0.00000 0.00000 0.00385 0.00332 1.84185 A43 1.84780 0.00010 0.00000 -0.00104 -0.00139 1.84642 A44 1.84743 0.00006 0.00000 0.00293 0.00242 1.84985 A45 1.87317 -0.00010 0.00000 -0.00490 -0.00489 1.86828 A46 1.91804 0.00001 0.00000 -0.00113 -0.00106 1.91698 A47 1.91252 0.00003 0.00000 0.00069 0.00061 1.91313 A48 1.91807 0.00000 0.00000 -0.00195 -0.00190 1.91618 A49 1.91152 0.00005 0.00000 0.00473 0.00466 1.91618 A50 1.92965 0.00001 0.00000 0.00238 0.00238 1.93203 D1 -1.15251 -0.00001 0.00000 -0.01941 -0.01902 -1.17153 D2 -2.98841 0.00000 0.00000 -0.00505 -0.00519 -2.99361 D3 0.58379 -0.00002 0.00000 0.00567 0.00507 0.58887 D4 1.73958 -0.00002 0.00000 -0.01328 -0.01282 1.72677 D5 -0.09632 0.00000 0.00000 0.00108 0.00101 -0.09531 D6 -2.80730 -0.00003 0.00000 0.01180 0.01128 -2.79602 D7 -0.00104 0.00002 0.00000 0.04280 0.04282 0.04178 D8 2.89303 0.00000 0.00000 0.02554 0.02561 2.91864 D9 -2.89409 0.00002 0.00000 0.03618 0.03613 -2.85796 D10 -0.00003 0.00001 0.00000 0.01892 0.01892 0.01889 D11 -3.04285 0.00001 0.00000 -0.04754 -0.04767 -3.09052 D12 0.99400 0.00000 0.00000 -0.05663 -0.05623 0.93777 D13 -1.00508 0.00003 0.00000 -0.04440 -0.04443 -1.04950 D14 -0.92824 0.00000 0.00000 -0.04768 -0.04761 -0.97585 D15 3.10862 -0.00002 0.00000 -0.05678 -0.05617 3.05245 D16 1.10954 0.00001 0.00000 -0.04455 -0.04436 1.06517 D17 1.11733 0.00000 0.00000 -0.03759 -0.03679 1.08053 D18 -1.12900 -0.00001 0.00000 -0.04668 -0.04535 -1.17436 D19 -3.12808 0.00002 0.00000 -0.03446 -0.03355 3.12156 D20 -0.55648 0.00002 0.00000 -0.11134 -0.11129 -0.66777 D21 -2.73151 0.00002 0.00000 -0.11722 -0.11681 -2.84832 D22 1.55182 0.00002 0.00000 -0.11987 -0.11998 1.43185 D23 1.21085 0.00001 0.00000 -0.09791 -0.09825 1.11259 D24 -0.96418 0.00000 0.00000 -0.10378 -0.10378 -1.06796 D25 -2.96403 0.00000 0.00000 -0.10644 -0.10694 -3.07097 D26 3.00318 -0.00001 0.00000 -0.10014 -0.10027 2.90291 D27 0.82816 -0.00001 0.00000 -0.10601 -0.10579 0.72237 D28 -1.17169 -0.00001 0.00000 -0.10866 -0.10896 -1.28065 D29 1.15163 -0.00002 0.00000 -0.01648 -0.01690 1.13473 D30 -1.74151 -0.00001 0.00000 0.00015 -0.00037 -1.74188 D31 2.98559 0.00000 0.00000 -0.00247 -0.00224 2.98335 D32 0.09246 0.00002 0.00000 0.01416 0.01428 0.10674 D33 -0.57881 0.00000 0.00000 0.01034 0.01100 -0.56780 D34 2.81124 0.00002 0.00000 0.02697 0.02753 2.83878 D35 -0.99861 0.00000 0.00000 -0.05887 -0.05920 -1.05781 D36 3.03803 0.00001 0.00000 -0.05706 -0.05693 2.98110 D37 1.00003 -0.00004 0.00000 -0.05911 -0.05919 0.94084 D38 -3.11268 0.00001 0.00000 -0.05605 -0.05656 3.11394 D39 0.92395 0.00001 0.00000 -0.05423 -0.05428 0.86967 D40 -1.11405 -0.00004 0.00000 -0.05629 -0.05655 -1.17059 D41 1.12534 -0.00001 0.00000 -0.04795 -0.04916 1.07618 D42 -1.12121 0.00000 0.00000 -0.04614 -0.04689 -1.16809 D43 3.12398 -0.00005 0.00000 -0.04820 -0.04915 3.07483 D44 2.72022 -0.00001 0.00000 -0.12278 -0.12319 2.59703 D45 -1.56347 -0.00001 0.00000 -0.12519 -0.12509 -1.68856 D46 0.54511 -0.00001 0.00000 -0.11565 -0.11556 0.42955 D47 0.95875 0.00002 0.00000 -0.10267 -0.10265 0.85610 D48 2.95825 0.00002 0.00000 -0.10507 -0.10456 2.85370 D49 -1.21635 0.00002 0.00000 -0.09554 -0.09502 -1.31138 D50 -0.83189 -0.00002 0.00000 -0.11023 -0.11042 -0.94231 D51 1.16762 -0.00002 0.00000 -0.11264 -0.11233 1.05529 D52 -3.00699 -0.00001 0.00000 -0.10311 -0.10279 -3.10978 D53 0.00268 0.00001 0.00000 0.06765 0.06765 0.07032 D54 1.77014 0.00004 0.00000 0.06784 0.06735 1.83750 D55 -1.91609 0.00002 0.00000 0.05082 0.05051 -1.86558 D56 -1.77353 0.00000 0.00000 0.05500 0.05548 -1.71805 D57 -0.00606 0.00004 0.00000 0.05519 0.05519 0.04913 D58 2.59089 0.00001 0.00000 0.03817 0.03835 2.62924 D59 1.92313 -0.00007 0.00000 0.02904 0.02933 1.95247 D60 -2.59258 -0.00003 0.00000 0.02924 0.02904 -2.56355 D61 0.00437 -0.00006 0.00000 0.01222 0.01220 0.01656 D62 2.15646 0.00002 0.00000 -0.01452 -0.01521 2.14125 D63 -2.47323 -0.00001 0.00000 -0.02032 -0.02023 -2.49345 D64 0.18037 0.00005 0.00000 0.00327 0.00334 0.18371 D65 -2.15943 0.00004 0.00000 -0.03196 -0.03111 -2.19054 D66 -0.18720 0.00004 0.00000 -0.02304 -0.02317 -0.21037 D67 2.47605 0.00000 0.00000 -0.03865 -0.03880 2.43726 D68 0.00681 -0.00001 0.00000 0.15325 0.15306 0.15987 D69 2.17435 0.00000 0.00000 0.16438 0.16391 2.33826 D70 -2.08994 -0.00001 0.00000 0.16709 0.16720 -1.92275 D71 -2.16052 0.00000 0.00000 0.16555 0.16585 -1.99467 D72 0.00702 0.00000 0.00000 0.17668 0.17670 0.18373 D73 2.02591 0.00000 0.00000 0.17938 0.17999 2.20590 D74 2.10449 -0.00001 0.00000 0.16796 0.16768 2.27217 D75 -2.01115 0.00000 0.00000 0.17909 0.17853 -1.83262 D76 0.00773 -0.00001 0.00000 0.18179 0.18182 0.18955 D77 -0.29468 -0.00001 0.00000 -0.01678 -0.01694 -0.31162 D78 1.79054 -0.00007 0.00000 -0.02266 -0.02269 1.76786 D79 -2.36896 -0.00003 0.00000 -0.01999 -0.02002 -2.38899 D80 0.29727 -0.00004 0.00000 0.02484 0.02503 0.32230 D81 -1.78794 0.00002 0.00000 0.03020 0.03024 -1.75770 D82 2.37219 -0.00002 0.00000 0.02544 0.02550 2.39769 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.300506 0.001800 NO RMS Displacement 0.062259 0.001200 NO Predicted change in Energy=-6.219562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815449 0.882088 0.068979 2 6 0 -3.492238 0.219000 -1.098818 3 6 0 -3.431448 2.949864 -1.095057 4 6 0 -3.758791 2.292524 0.078022 5 1 0 -4.317023 0.356894 0.878005 6 1 0 -4.201455 2.845123 0.902595 7 6 0 -5.277645 0.934352 -2.357473 8 1 0 -4.929573 0.318693 -3.175309 9 6 0 -5.289690 2.315300 -2.290064 10 1 0 -4.990830 3.010257 -3.063157 11 1 0 -3.531679 4.033809 -1.133794 12 1 0 -3.664169 -0.853917 -1.164434 13 6 0 -2.481418 2.342122 -2.106419 14 1 0 -2.757432 2.669665 -3.118661 15 1 0 -1.476089 2.751145 -1.938231 16 6 0 -2.429352 0.787714 -2.015208 17 1 0 -2.493574 0.334114 -3.012337 18 1 0 -1.451924 0.482690 -1.615528 19 8 0 -6.337419 0.430419 -1.603095 20 8 0 -6.349205 2.711286 -1.470496 21 6 0 -7.145698 1.552419 -1.273684 22 1 0 -8.027359 1.587286 -1.938311 23 1 0 -7.453641 1.488217 -0.225931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.403775 2.731543 0.000000 4 C 1.411602 2.399063 1.383967 0.000000 5 H 1.087166 2.146419 3.376494 2.167546 0.000000 6 H 2.167354 3.377154 2.143477 1.086848 2.491033 7 C 2.833446 2.298613 3.010719 3.175403 3.424117 8 H 3.476218 2.527388 3.673539 3.981319 4.099517 9 C 3.129308 3.007387 2.298647 2.819929 3.849429 10 H 3.964959 3.727670 2.511720 3.449647 4.798657 11 H 3.385340 3.815173 1.089258 2.133577 4.264247 12 H 2.134926 1.088585 3.811525 3.384190 2.462487 13 C 2.940016 2.558254 1.514847 2.530994 4.027079 14 H 3.804718 3.259672 2.151228 3.371014 4.873866 15 H 3.604840 3.343835 2.138659 3.079991 4.662031 16 C 2.504796 1.514243 2.554558 2.900599 3.481319 17 H 3.397372 2.161512 3.376051 3.871235 4.296539 18 H 2.929732 2.121179 3.205675 3.386037 3.800305 19 O 3.059439 2.897248 3.879480 3.597625 3.200510 20 O 3.483657 3.809448 2.951471 3.046886 3.897228 21 C 3.652758 3.893116 3.972457 3.721021 3.749727 22 H 4.718760 4.810849 4.867247 4.773220 4.817893 23 H 3.700109 4.250360 4.366902 3.793575 3.512399 6 7 8 9 10 6 H 0.000000 7 C 3.929030 0.000000 8 H 4.852042 1.081224 0.000000 9 C 3.414387 1.382645 2.213545 0.000000 10 H 4.046921 2.211252 2.694596 1.081644 0.000000 11 H 2.451214 3.761970 4.463628 2.716769 2.626636 12 H 4.271322 2.687853 2.649506 3.735412 4.505222 13 C 3.502243 3.140658 3.351157 2.814398 2.767472 14 H 4.276270 3.153124 3.201324 2.687838 2.259900 15 H 3.937861 4.234186 4.401561 3.854517 3.699459 16 C 3.985832 2.872529 2.795876 3.254320 3.549516 17 H 4.954666 2.922359 2.441494 3.502148 3.660685 18 H 4.413836 3.923088 3.814952 4.306031 4.583457 19 O 4.083089 1.395047 2.113379 2.263281 3.255864 20 O 3.203483 2.256649 3.262858 1.396807 2.114506 21 C 3.882762 2.246381 3.170089 2.249396 3.157683 22 H 4.928533 2.857087 3.568720 2.854569 3.537038 23 H 3.700200 3.095997 4.054323 3.102805 4.053627 11 12 13 14 15 11 H 0.000000 12 H 4.889617 0.000000 13 C 2.216044 3.535662 0.000000 14 H 2.529831 4.129989 1.099137 0.000000 15 H 2.552998 4.287532 1.098305 1.744103 0.000000 16 C 3.539653 2.223407 1.557952 2.206125 2.183964 17 H 4.277187 2.489268 2.202937 2.352812 2.833905 18 H 4.143415 2.623743 2.181357 2.957469 2.291421 19 O 4.590951 2.998034 4.333207 4.486364 5.397278 20 O 3.130636 4.473675 3.937062 3.952090 4.895674 21 C 4.386114 4.233608 4.803393 4.889689 5.832927 22 H 5.181106 5.059227 5.599598 5.507894 6.653849 23 H 4.762986 4.552635 5.384087 5.640752 6.344926 16 17 18 19 20 16 C 0.000000 17 H 1.097335 0.000000 18 H 1.099158 1.748767 0.000000 19 O 3.945945 4.095165 4.885790 0.000000 20 O 4.400237 4.784779 5.382474 2.284748 0.000000 21 C 4.835137 5.113652 5.803467 1.421517 1.419897 22 H 5.655343 5.774664 6.675377 2.075236 2.073265 23 H 5.379191 5.805022 6.242008 2.064333 2.065095 21 22 23 21 C 0.000000 22 H 1.104658 0.000000 23 H 1.093954 1.808649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773770 0.658984 1.482185 2 6 0 -1.064593 1.359158 0.327594 3 6 0 -1.137079 -1.370199 0.245837 4 6 0 -0.836639 -0.750764 1.446420 5 1 0 -0.290536 1.156615 2.319309 6 1 0 -0.417274 -1.330587 2.264452 7 6 0 0.748938 0.673738 -0.907284 8 1 0 0.424232 1.315908 -1.714272 9 6 0 0.753402 -0.708670 -0.882098 10 1 0 0.471185 -1.378103 -1.683453 11 1 0 -1.040516 -2.452938 0.176307 12 1 0 -0.886498 2.432704 0.299341 13 6 0 -2.058698 -0.726986 -0.769868 14 1 0 -1.758632 -1.024745 -1.784462 15 1 0 -3.069682 -1.135911 -0.639611 16 6 0 -2.106433 0.824140 -0.632227 17 1 0 -2.015147 1.307749 -1.613009 18 1 0 -3.092326 1.121685 -0.247999 19 8 0 1.791478 1.148986 -0.111416 20 8 0 1.790209 -1.134903 -0.048777 21 6 0 2.586408 0.013370 0.203502 22 1 0 3.484399 -0.005549 -0.439557 23 1 0 2.868092 0.043890 1.260129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567594 1.0019461 0.9303957 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 649.6066054105 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010213 -0.001319 0.002017 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490293262 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000424491 0.000502163 0.000942446 2 6 0.000225033 -0.000571934 -0.000801143 3 6 0.000342855 0.000277478 0.000756595 4 6 0.000004543 0.000014764 -0.000938004 5 1 0.000132786 0.000051922 0.000044088 6 1 0.000190468 0.000060862 0.000181069 7 6 0.000010369 -0.000770469 0.002022089 8 1 -0.000608847 0.000008680 -0.000143197 9 6 -0.003648492 0.000544267 0.001014470 10 1 0.000244814 0.000179686 0.000402547 11 1 -0.000446099 -0.000082204 -0.000249917 12 1 0.000250562 -0.000083918 0.000086083 13 6 -0.000137684 -0.000946124 -0.000030516 14 1 0.000398302 -0.000108199 -0.000116254 15 1 0.000168442 -0.000326649 0.000554770 16 6 0.000496118 0.000835037 -0.000053421 17 1 -0.000358282 0.000138660 -0.000163468 18 1 0.000143663 0.000217895 -0.000318258 19 8 -0.000416265 -0.000165626 -0.000734158 20 8 0.001672954 0.000609591 -0.000787574 21 6 0.001578859 -0.000431483 -0.001668706 22 1 -0.000199499 -0.000222003 0.000296626 23 1 0.000379891 0.000267602 -0.000296170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648492 RMS 0.000739164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002663523 RMS 0.000382250 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00061 0.00266 0.00406 0.00477 Eigenvalues --- 0.01344 0.01447 0.01500 0.01605 0.02304 Eigenvalues --- 0.02372 0.02528 0.02840 0.03216 0.03502 Eigenvalues --- 0.03604 0.04078 0.04362 0.04644 0.05187 Eigenvalues --- 0.05188 0.05473 0.07195 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09179 0.09433 Eigenvalues --- 0.09569 0.10142 0.10658 0.10960 0.11797 Eigenvalues --- 0.11861 0.12622 0.14545 0.18530 0.18973 Eigenvalues --- 0.23076 0.25501 0.25750 0.25825 0.28628 Eigenvalues --- 0.29099 0.29881 0.30408 0.31506 0.31908 Eigenvalues --- 0.31954 0.32753 0.33972 0.35268 0.35269 Eigenvalues --- 0.35973 0.36065 0.37377 0.38791 0.39106 Eigenvalues --- 0.41504 0.41563 0.43833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56249 0.56143 0.17470 -0.17423 -0.15639 D67 R13 D33 D3 D54 1 0.15635 -0.12357 0.11935 -0.11578 -0.11339 RFO step: Lambda0=7.260419686D-07 Lambda=-4.48690894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03914055 RMS(Int)= 0.00097744 Iteration 2 RMS(Cart)= 0.00121383 RMS(Int)= 0.00025871 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00025871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00094 0.00000 0.00403 0.00398 2.61420 R2 2.66754 -0.00005 0.00000 -0.00021 -0.00031 2.66723 R3 2.05445 -0.00005 0.00000 -0.00026 -0.00026 2.05419 R4 4.34375 0.00036 0.00000 -0.01809 -0.01810 4.32565 R5 2.05713 0.00004 0.00000 0.00050 0.00050 2.05763 R6 2.86150 0.00035 0.00000 0.00126 0.00134 2.86285 R7 2.61532 -0.00054 0.00000 -0.00266 -0.00270 2.61262 R8 4.34381 0.00039 0.00000 0.02498 0.02494 4.36875 R9 2.05840 -0.00003 0.00000 -0.00054 -0.00054 2.05786 R10 2.86265 0.00034 0.00000 -0.00059 -0.00054 2.86211 R11 2.05384 0.00009 0.00000 0.00050 0.00050 2.05435 R12 2.04322 -0.00009 0.00000 0.00068 0.00068 2.04389 R13 2.61282 0.00095 0.00000 0.00205 0.00188 2.61470 R14 2.63626 -0.00132 0.00000 -0.00136 -0.00137 2.63488 R15 2.04401 -0.00010 0.00000 -0.00076 -0.00076 2.04325 R16 2.63958 -0.00266 0.00000 -0.00996 -0.01001 2.62957 R17 2.07707 -0.00003 0.00000 -0.00099 -0.00099 2.07607 R18 2.07550 0.00012 0.00000 0.00079 0.00079 2.07628 R19 2.94410 -0.00112 0.00000 -0.00193 -0.00176 2.94234 R20 2.07366 0.00011 0.00000 0.00128 0.00128 2.07494 R21 2.07711 -0.00005 0.00000 -0.00076 -0.00076 2.07635 R22 2.68628 -0.00082 0.00000 -0.00331 -0.00322 2.68306 R23 2.68322 -0.00013 0.00000 0.00213 0.00220 2.68542 R24 2.08750 -0.00003 0.00000 -0.00019 -0.00019 2.08731 R25 2.06727 -0.00041 0.00000 -0.00079 -0.00079 2.06649 A1 2.06654 -0.00025 0.00000 0.00071 0.00039 2.06693 A2 2.10041 0.00018 0.00000 -0.00196 -0.00181 2.09860 A3 2.09029 0.00008 0.00000 0.00002 0.00018 2.09047 A4 1.70298 -0.00015 0.00000 0.00125 0.00148 1.70446 A5 2.07962 0.00013 0.00000 -0.00230 -0.00232 2.07730 A6 2.08932 -0.00019 0.00000 0.00910 0.00870 2.09803 A7 1.72243 0.00002 0.00000 0.00867 0.00873 1.73116 A8 1.66789 0.00025 0.00000 -0.01103 -0.01134 1.65656 A9 2.03147 0.00000 0.00000 -0.00630 -0.00587 2.02560 A10 1.68940 0.00001 0.00000 0.00065 0.00091 1.69031 A11 2.07263 0.00009 0.00000 0.00419 0.00414 2.07676 A12 2.12197 -0.00019 0.00000 -0.00888 -0.00926 2.11271 A13 1.75365 -0.00025 0.00000 -0.01169 -0.01158 1.74207 A14 1.61997 0.00024 0.00000 0.01363 0.01323 1.63320 A15 2.01884 0.00009 0.00000 0.00342 0.00388 2.02271 A16 2.06990 0.00022 0.00000 0.00140 0.00107 2.07097 A17 2.09040 -0.00010 0.00000 -0.00062 -0.00050 2.08990 A18 2.09199 -0.00007 0.00000 0.00262 0.00273 2.09472 A19 1.55772 0.00004 0.00000 -0.00008 0.00016 1.55788 A20 1.86596 -0.00005 0.00000 0.00823 0.00779 1.87375 A21 1.75335 0.00039 0.00000 0.02253 0.02274 1.77609 A22 2.22483 -0.00009 0.00000 -0.00700 -0.00729 2.21754 A23 2.03520 -0.00025 0.00000 -0.00403 -0.00419 2.03102 A24 1.90478 0.00014 0.00000 -0.00377 -0.00378 1.90100 A25 1.86923 -0.00021 0.00000 -0.00598 -0.00643 1.86280 A26 1.54163 -0.00010 0.00000 -0.00581 -0.00558 1.53606 A27 1.80277 -0.00003 0.00000 -0.01143 -0.01120 1.79157 A28 2.21988 -0.00001 0.00000 0.00462 0.00432 2.22420 A29 1.89479 0.00053 0.00000 0.00654 0.00669 1.90149 A30 2.03399 -0.00037 0.00000 0.00105 0.00092 2.03491 A31 1.91538 0.00006 0.00000 0.00480 0.00521 1.92060 A32 1.89907 -0.00009 0.00000 -0.00951 -0.00906 1.89001 A33 1.96292 0.00039 0.00000 0.00703 0.00563 1.96854 A34 1.83373 0.00015 0.00000 0.00323 0.00303 1.83675 A35 1.93867 -0.00028 0.00000 -0.00200 -0.00165 1.93702 A36 1.90923 -0.00025 0.00000 -0.00412 -0.00366 1.90557 A37 1.96784 -0.00002 0.00000 0.00283 0.00144 1.96928 A38 1.93220 0.00005 0.00000 -0.00683 -0.00634 1.92585 A39 1.87539 0.00018 0.00000 0.00635 0.00672 1.88211 A40 1.93614 -0.00005 0.00000 -0.00051 -0.00013 1.93601 A41 1.90486 -0.00020 0.00000 -0.00066 -0.00024 1.90461 A42 1.84185 0.00005 0.00000 -0.00111 -0.00131 1.84054 A43 1.84642 -0.00110 0.00000 0.00078 0.00069 1.84711 A44 1.84985 -0.00097 0.00000 -0.00306 -0.00323 1.84662 A45 1.86828 0.00132 0.00000 0.00396 0.00396 1.87224 A46 1.91698 -0.00017 0.00000 0.00096 0.00098 1.91795 A47 1.91313 -0.00043 0.00000 0.00057 0.00055 1.91367 A48 1.91618 0.00009 0.00000 0.00188 0.00189 1.91807 A49 1.91618 -0.00075 0.00000 -0.00544 -0.00546 1.91072 A50 1.93203 -0.00002 0.00000 -0.00176 -0.00176 1.93027 D1 -1.17153 -0.00013 0.00000 0.01135 0.01148 -1.16005 D2 -2.99361 -0.00010 0.00000 0.00101 0.00094 -2.99267 D3 0.58887 0.00003 0.00000 0.00136 0.00113 0.58999 D4 1.72677 -0.00004 0.00000 0.00570 0.00587 1.73264 D5 -0.09531 -0.00001 0.00000 -0.00464 -0.00467 -0.09998 D6 -2.79602 0.00012 0.00000 -0.00429 -0.00448 -2.80050 D7 0.04178 -0.00006 0.00000 -0.03139 -0.03135 0.01043 D8 2.91864 0.00014 0.00000 -0.01670 -0.01665 2.90198 D9 -2.85796 -0.00016 0.00000 -0.02548 -0.02549 -2.88346 D10 0.01889 0.00004 0.00000 -0.01079 -0.01079 0.00810 D11 -3.09052 -0.00004 0.00000 0.02743 0.02736 -3.06316 D12 0.93777 0.00005 0.00000 0.03305 0.03330 0.97107 D13 -1.04950 -0.00025 0.00000 0.02509 0.02504 -1.02446 D14 -0.97585 0.00007 0.00000 0.02751 0.02753 -0.94832 D15 3.05245 0.00016 0.00000 0.03313 0.03346 3.08591 D16 1.06517 -0.00015 0.00000 0.02517 0.02521 1.09038 D17 1.08053 0.00013 0.00000 0.02020 0.02055 1.10109 D18 -1.17436 0.00022 0.00000 0.02582 0.02649 -1.14787 D19 3.12156 -0.00009 0.00000 0.01786 0.01823 3.13979 D20 -0.66777 0.00008 0.00000 0.06715 0.06712 -0.60065 D21 -2.84832 0.00012 0.00000 0.07099 0.07111 -2.77721 D22 1.43185 -0.00007 0.00000 0.07231 0.07223 1.50408 D23 1.11259 0.00002 0.00000 0.06397 0.06383 1.17643 D24 -1.06796 0.00006 0.00000 0.06781 0.06783 -1.00013 D25 -3.07097 -0.00013 0.00000 0.06912 0.06895 -3.00203 D26 2.90291 0.00017 0.00000 0.06665 0.06657 2.96949 D27 0.72237 0.00021 0.00000 0.07049 0.07057 0.79293 D28 -1.28065 0.00002 0.00000 0.07180 0.07169 -1.20896 D29 1.13473 0.00027 0.00000 0.01107 0.01090 1.14563 D30 -1.74188 0.00007 0.00000 -0.00312 -0.00334 -1.74522 D31 2.98335 0.00001 0.00000 -0.00109 -0.00101 2.98234 D32 0.10674 -0.00019 0.00000 -0.01529 -0.01525 0.09149 D33 -0.56780 0.00002 0.00000 -0.00378 -0.00349 -0.57129 D34 2.83878 -0.00018 0.00000 -0.01798 -0.01773 2.82104 D35 -1.05781 -0.00012 0.00000 0.03551 0.03528 -1.02253 D36 2.98110 -0.00004 0.00000 0.03398 0.03401 3.01511 D37 0.94084 0.00037 0.00000 0.03534 0.03531 0.97615 D38 3.11394 -0.00016 0.00000 0.03386 0.03356 -3.13568 D39 0.86967 -0.00008 0.00000 0.03233 0.03229 0.90196 D40 -1.17059 0.00033 0.00000 0.03369 0.03359 -1.13700 D41 1.07618 -0.00028 0.00000 0.02892 0.02832 1.10450 D42 -1.16809 -0.00019 0.00000 0.02738 0.02705 -1.14104 D43 3.07483 0.00022 0.00000 0.02875 0.02836 3.10319 D44 2.59703 0.00010 0.00000 0.07643 0.07627 2.67330 D45 -1.68856 0.00027 0.00000 0.07764 0.07767 -1.61088 D46 0.42955 0.00014 0.00000 0.07043 0.07044 0.49999 D47 0.85610 -0.00003 0.00000 0.06843 0.06841 0.92451 D48 2.85370 0.00014 0.00000 0.06963 0.06981 2.92351 D49 -1.31138 0.00001 0.00000 0.06243 0.06258 -1.24880 D50 -0.94231 0.00011 0.00000 0.07411 0.07404 -0.86826 D51 1.05529 0.00028 0.00000 0.07531 0.07544 1.13074 D52 -3.10978 0.00015 0.00000 0.06811 0.06821 -3.04158 D53 0.07032 -0.00010 0.00000 -0.04032 -0.04034 0.02999 D54 1.83750 -0.00041 0.00000 -0.05095 -0.05119 1.78631 D55 -1.86558 -0.00021 0.00000 -0.02731 -0.02743 -1.89301 D56 -1.71805 -0.00008 0.00000 -0.04386 -0.04362 -1.76167 D57 0.04913 -0.00039 0.00000 -0.05448 -0.05448 -0.00535 D58 2.62924 -0.00019 0.00000 -0.03085 -0.03072 2.59852 D59 1.95247 0.00039 0.00000 -0.01239 -0.01229 1.94018 D60 -2.56355 0.00008 0.00000 -0.02301 -0.02314 -2.58669 D61 0.01656 0.00028 0.00000 0.00062 0.00061 0.01718 D62 2.14125 0.00000 0.00000 0.01053 0.01028 2.15153 D63 -2.49345 0.00020 0.00000 0.02117 0.02121 -2.47224 D64 0.18371 -0.00017 0.00000 -0.00748 -0.00743 0.17628 D65 -2.19054 -0.00016 0.00000 0.01669 0.01699 -2.17354 D66 -0.21037 -0.00020 0.00000 0.00721 0.00715 -0.20322 D67 2.43726 0.00007 0.00000 0.02905 0.02898 2.46624 D68 0.15987 -0.00009 0.00000 -0.09427 -0.09435 0.06552 D69 2.33826 -0.00008 0.00000 -0.10156 -0.10175 2.23652 D70 -1.92275 -0.00016 0.00000 -0.10359 -0.10356 -2.02630 D71 -1.99467 -0.00024 0.00000 -0.10422 -0.10410 -2.09877 D72 0.18373 -0.00023 0.00000 -0.11151 -0.11150 0.07222 D73 2.20590 -0.00031 0.00000 -0.11354 -0.11331 2.09259 D74 2.27217 -0.00011 0.00000 -0.10455 -0.10466 2.16750 D75 -1.83262 -0.00011 0.00000 -0.11184 -0.11206 -1.94468 D76 0.18955 -0.00019 0.00000 -0.11387 -0.11387 0.07568 D77 -0.31162 -0.00017 0.00000 0.01124 0.01118 -0.30044 D78 1.76786 0.00062 0.00000 0.01634 0.01633 1.78419 D79 -2.38899 0.00020 0.00000 0.01514 0.01512 -2.37386 D80 0.32230 0.00038 0.00000 -0.01155 -0.01149 0.31081 D81 -1.75770 -0.00024 0.00000 -0.01605 -0.01604 -1.77374 D82 2.39769 0.00022 0.00000 -0.01156 -0.01155 2.38614 Item Value Threshold Converged? Maximum Force 0.002664 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.193007 0.001800 NO RMS Displacement 0.039101 0.001200 NO Predicted change in Energy=-2.750493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798162 0.882590 0.073954 2 6 0 -3.480049 0.220895 -1.098516 3 6 0 -3.444763 2.953693 -1.092618 4 6 0 -3.773165 2.293805 0.077046 5 1 0 -4.278310 0.349407 0.890533 6 1 0 -4.227750 2.839462 0.900106 7 6 0 -5.280625 0.907012 -2.334177 8 1 0 -4.949239 0.271407 -3.144122 9 6 0 -5.293660 2.290407 -2.311736 10 1 0 -4.972102 2.963529 -3.094417 11 1 0 -3.568302 4.034535 -1.141353 12 1 0 -3.630706 -0.856010 -1.154872 13 6 0 -2.462354 2.355192 -2.077791 14 1 0 -2.673034 2.724225 -3.090893 15 1 0 -1.458918 2.731874 -1.836096 16 6 0 -2.446443 0.798633 -2.043481 17 1 0 -2.576037 0.382821 -3.051418 18 1 0 -1.457059 0.455974 -1.710358 19 8 0 -6.346611 0.432424 -1.570916 20 8 0 -6.352455 2.719442 -1.517266 21 6 0 -7.148508 1.566871 -1.277895 22 1 0 -8.035939 1.579746 -1.935425 23 1 0 -7.448913 1.543133 -0.226695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383373 0.000000 3 C 2.403175 2.733033 0.000000 4 C 1.411439 2.401004 1.382540 0.000000 5 H 1.087028 2.147103 3.377869 2.167399 0.000000 6 H 2.167123 3.377935 2.144078 1.087114 2.490587 7 C 2.827965 2.289036 3.016747 3.163800 3.422618 8 H 3.471964 2.519042 3.696860 3.981101 4.090803 9 C 3.148011 3.007319 2.311843 2.831642 3.879812 10 H 3.968251 3.705656 2.517948 3.456033 4.816099 11 H 3.385936 3.814902 1.088970 2.134621 4.267651 12 H 2.135600 1.088851 3.814746 3.385152 2.460915 13 C 2.929667 2.559279 1.514561 2.522959 4.016444 14 H 3.830638 3.299621 2.154373 3.381034 4.905958 15 H 3.541215 3.306662 2.132028 3.034429 4.589077 16 C 2.513508 1.514953 2.558332 2.914166 3.487977 17 H 3.392832 2.158074 3.346785 3.856458 4.293930 18 H 2.974312 2.126524 3.251334 3.454965 3.838678 19 O 3.066404 2.912916 3.873795 3.578148 3.216129 20 O 3.525679 3.829987 2.947859 3.061982 3.964421 21 C 3.677031 3.911703 3.959209 3.709076 3.797675 22 H 4.741559 4.827321 4.865897 4.767721 4.859995 23 H 3.722189 4.273203 4.332750 3.763893 3.567338 6 7 8 9 10 6 H 0.000000 7 C 3.911969 0.000000 8 H 4.844712 1.081582 0.000000 9 C 3.428346 1.383638 2.210849 0.000000 10 H 4.065178 2.214139 2.692677 1.081242 0.000000 11 H 2.455733 3.759825 4.480983 2.718205 2.632902 12 H 4.270353 2.687236 2.639453 3.742150 4.488881 13 C 3.495571 3.178933 3.415234 2.841694 2.775327 14 H 4.284682 3.267172 3.346679 2.768206 2.311491 15 H 3.894203 4.264229 4.466226 3.889264 3.738917 16 C 4.000343 2.851111 2.784487 3.225522 3.488580 17 H 4.937387 2.846754 2.377625 3.401690 3.521794 18 H 4.491355 3.900288 3.779560 4.294917 4.534201 19 O 4.048376 1.394320 2.110344 2.260446 3.258346 20 O 3.220631 2.258554 3.257076 1.391510 2.110061 21 C 3.859276 2.245025 3.161932 2.243389 3.160246 22 H 4.912171 2.864146 3.563764 2.857751 3.556011 23 H 3.650485 3.089920 4.046854 3.090458 4.046721 11 12 13 14 15 11 H 0.000000 12 H 4.890962 0.000000 13 C 2.218160 3.539583 0.000000 14 H 2.513787 4.181315 1.098611 0.000000 15 H 2.574704 4.248957 1.098721 1.746039 0.000000 16 C 3.541676 2.220349 1.557018 2.203706 2.180741 17 H 4.238863 2.498783 2.202527 2.343745 2.871064 18 H 4.193712 2.598963 2.180059 2.920520 2.279371 19 O 4.569324 3.034681 4.363647 4.588883 5.408080 20 O 3.101981 4.508115 3.947120 4.001807 4.903928 21 C 4.350389 4.273221 4.818852 4.965511 5.834403 22 H 5.159100 5.093942 5.629071 5.604078 6.677909 23 H 4.701364 4.603922 5.380685 5.692770 6.315324 16 17 18 19 20 16 C 0.000000 17 H 1.098013 0.000000 18 H 1.098757 1.748115 0.000000 19 O 3.945724 4.051120 4.891597 0.000000 20 O 4.384442 4.698378 5.396802 2.287654 0.000000 21 C 4.825529 5.045281 5.814956 1.419814 1.421063 22 H 5.644845 5.699878 6.677963 2.074378 2.075544 23 H 5.373983 5.750679 6.267814 2.062928 2.061916 21 22 23 21 C 0.000000 22 H 1.104556 0.000000 23 H 1.093539 1.807124 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795788 0.677093 1.477757 2 6 0 -1.078386 1.362098 0.309584 3 6 0 -1.126500 -1.370120 0.263346 4 6 0 -0.827408 -0.733787 1.453741 5 1 0 -0.335863 1.192526 2.317060 6 1 0 -0.398220 -1.296984 2.278620 7 6 0 0.752365 0.689797 -0.888769 8 1 0 0.446385 1.342046 -1.695471 9 6 0 0.758358 -0.693825 -0.891882 10 1 0 0.455379 -1.350617 -1.695567 11 1 0 -1.006680 -2.450492 0.197798 12 1 0 -0.921238 2.439073 0.277560 13 6 0 -2.078591 -0.748357 -0.737069 14 1 0 -1.841778 -1.099576 -1.750731 15 1 0 -3.090045 -1.124290 -0.530128 16 6 0 -2.088220 0.807357 -0.674073 17 1 0 -1.928963 1.241159 -1.670108 18 1 0 -3.084811 1.148859 -0.361902 19 8 0 1.799096 1.144617 -0.087757 20 8 0 1.792849 -1.143002 -0.076793 21 6 0 2.587340 0.000803 0.205895 22 1 0 3.492489 -0.004422 -0.427131 23 1 0 2.858760 0.003450 1.265211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546563 0.9995900 0.9277881 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 649.2498981117 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003581 0.000812 -0.000253 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490555110 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000013998 0.000013997 -0.000152127 2 6 0.000017602 0.000154590 0.000131943 3 6 -0.000071251 -0.000116231 -0.000083154 4 6 0.000051129 -0.000035481 0.000099655 5 1 0.000017493 -0.000004649 0.000012810 6 1 0.000017769 -0.000003965 0.000003622 7 6 -0.000156099 0.000041689 0.000005114 8 1 -0.000024648 -0.000024447 0.000009797 9 6 0.000278319 -0.000087494 0.000069537 10 1 0.000016228 -0.000015363 -0.000014428 11 1 -0.000029912 -0.000002123 -0.000009771 12 1 0.000029036 -0.000002413 0.000002765 13 6 0.000018119 0.000178702 -0.000023469 14 1 0.000090826 0.000088978 -0.000006651 15 1 -0.000032736 0.000000091 0.000061303 16 6 -0.000029678 -0.000135280 0.000064031 17 1 -0.000101225 0.000012801 0.000013654 18 1 0.000007766 -0.000101221 -0.000112710 19 8 0.000163350 -0.000117065 -0.000001515 20 8 -0.000288797 0.000000093 -0.000087965 21 6 0.000037698 0.000147014 0.000011580 22 1 0.000000160 0.000050168 0.000008829 23 1 0.000002848 -0.000042393 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288797 RMS 0.000084706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150439 RMS 0.000037236 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00054 0.00283 0.00412 0.00481 Eigenvalues --- 0.01344 0.01448 0.01500 0.01604 0.02304 Eigenvalues --- 0.02374 0.02528 0.02840 0.03217 0.03508 Eigenvalues --- 0.03608 0.04080 0.04363 0.04645 0.05188 Eigenvalues --- 0.05188 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07550 0.07945 0.08524 0.09193 0.09441 Eigenvalues --- 0.09573 0.10145 0.10659 0.10959 0.11803 Eigenvalues --- 0.11867 0.12630 0.14562 0.18587 0.18979 Eigenvalues --- 0.23103 0.25524 0.25775 0.25881 0.28658 Eigenvalues --- 0.29146 0.29884 0.30412 0.31510 0.31911 Eigenvalues --- 0.31968 0.32753 0.33973 0.35268 0.35269 Eigenvalues --- 0.35974 0.36065 0.37397 0.38791 0.39110 Eigenvalues --- 0.41534 0.41585 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56222 0.56177 0.17445 -0.17428 -0.15692 D67 R13 D33 D3 D46 1 0.15577 -0.12368 0.11857 -0.11653 -0.11341 RFO step: Lambda0=2.368460449D-08 Lambda=-7.33972424D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02801740 RMS(Int)= 0.00046091 Iteration 2 RMS(Cart)= 0.00056952 RMS(Int)= 0.00013438 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 -0.00011 0.00000 -0.00285 -0.00279 2.61141 R2 2.66723 -0.00005 0.00000 -0.00024 -0.00012 2.66711 R3 2.05419 0.00000 0.00000 0.00024 0.00024 2.05443 R4 4.32565 -0.00002 0.00000 0.04237 0.04235 4.36800 R5 2.05763 0.00000 0.00000 0.00009 0.00009 2.05772 R6 2.86285 -0.00007 0.00000 -0.00130 -0.00134 2.86151 R7 2.61262 0.00004 0.00000 0.00132 0.00138 2.61400 R8 4.36875 -0.00001 0.00000 -0.03683 -0.03683 4.33192 R9 2.05786 0.00000 0.00000 0.00004 0.00004 2.05790 R10 2.86211 -0.00004 0.00000 0.00059 0.00056 2.86267 R11 2.05435 -0.00001 0.00000 -0.00017 -0.00017 2.05418 R12 2.04389 0.00000 0.00000 -0.00076 -0.00076 2.04313 R13 2.61470 -0.00002 0.00000 -0.00087 -0.00099 2.61370 R14 2.63488 -0.00008 0.00000 -0.00596 -0.00597 2.62891 R15 2.04325 0.00001 0.00000 0.00061 0.00061 2.04386 R16 2.62957 0.00013 0.00000 0.00498 0.00494 2.63451 R17 2.07607 0.00002 0.00000 -0.00045 -0.00045 2.07562 R18 2.07628 -0.00002 0.00000 -0.00023 -0.00023 2.07605 R19 2.94234 0.00015 0.00000 0.00235 0.00227 2.94461 R20 2.07494 -0.00001 0.00000 0.00058 0.00058 2.07552 R21 2.07635 0.00001 0.00000 0.00011 0.00011 2.07646 R22 2.68306 0.00009 0.00000 0.00373 0.00381 2.68687 R23 2.68542 -0.00011 0.00000 -0.00287 -0.00281 2.68260 R24 2.08731 0.00000 0.00000 -0.00020 -0.00020 2.08710 R25 2.06649 0.00000 0.00000 0.00015 0.00015 2.06664 A1 2.06693 0.00003 0.00000 0.00317 0.00302 2.06995 A2 2.09860 -0.00001 0.00000 -0.00219 -0.00213 2.09647 A3 2.09047 -0.00001 0.00000 -0.00040 -0.00033 2.09014 A4 1.70446 0.00005 0.00000 -0.00855 -0.00846 1.69600 A5 2.07730 0.00000 0.00000 0.00025 0.00026 2.07756 A6 2.09803 0.00004 0.00000 0.01006 0.00974 2.10777 A7 1.73116 -0.00002 0.00000 0.00470 0.00475 1.73591 A8 1.65656 -0.00003 0.00000 -0.01620 -0.01625 1.64031 A9 2.02560 -0.00003 0.00000 -0.00163 -0.00156 2.02405 A10 1.69031 0.00003 0.00000 0.01363 0.01370 1.70401 A11 2.07676 0.00000 0.00000 -0.00068 -0.00066 2.07611 A12 2.11271 0.00003 0.00000 -0.00705 -0.00741 2.10530 A13 1.74207 0.00000 0.00000 -0.00624 -0.00618 1.73589 A14 1.63320 -0.00002 0.00000 0.01198 0.01193 1.64513 A15 2.02271 -0.00003 0.00000 -0.00022 -0.00012 2.02259 A16 2.07097 -0.00003 0.00000 -0.00324 -0.00338 2.06759 A17 2.08990 0.00001 0.00000 0.00077 0.00085 2.09075 A18 2.09472 0.00002 0.00000 0.00239 0.00246 2.09718 A19 1.55788 -0.00001 0.00000 -0.01930 -0.01913 1.53876 A20 1.87375 -0.00002 0.00000 -0.01018 -0.01048 1.86328 A21 1.77609 0.00000 0.00000 0.00910 0.00929 1.78538 A22 2.21754 0.00002 0.00000 0.00669 0.00646 2.22400 A23 2.03102 -0.00004 0.00000 0.00271 0.00269 2.03371 A24 1.90100 0.00004 0.00000 0.00298 0.00294 1.90393 A25 1.86280 0.00001 0.00000 0.01056 0.01029 1.87310 A26 1.53606 0.00000 0.00000 0.01443 0.01457 1.55063 A27 1.79157 0.00006 0.00000 -0.00306 -0.00287 1.78870 A28 2.22420 0.00001 0.00000 -0.00636 -0.00652 2.21768 A29 1.90149 -0.00003 0.00000 -0.00117 -0.00128 1.90021 A30 2.03491 -0.00001 0.00000 -0.00490 -0.00495 2.02996 A31 1.92060 -0.00001 0.00000 0.00139 0.00163 1.92222 A32 1.89001 0.00001 0.00000 -0.00405 -0.00385 1.88616 A33 1.96854 -0.00006 0.00000 0.00063 -0.00008 1.96846 A34 1.83675 -0.00003 0.00000 0.00150 0.00139 1.83815 A35 1.93702 0.00006 0.00000 -0.00017 0.00001 1.93703 A36 1.90557 0.00003 0.00000 0.00065 0.00089 1.90646 A37 1.96928 -0.00001 0.00000 0.00053 -0.00020 1.96908 A38 1.92585 -0.00002 0.00000 -0.00332 -0.00309 1.92276 A39 1.88211 -0.00001 0.00000 0.00366 0.00387 1.88599 A40 1.93601 0.00002 0.00000 0.00076 0.00095 1.93696 A41 1.90461 0.00004 0.00000 0.00129 0.00152 1.90613 A42 1.84054 -0.00002 0.00000 -0.00298 -0.00309 1.83745 A43 1.84711 -0.00002 0.00000 -0.00011 -0.00023 1.84687 A44 1.84662 0.00000 0.00000 0.00246 0.00226 1.84889 A45 1.87224 0.00002 0.00000 0.00121 0.00117 1.87341 A46 1.91795 0.00003 0.00000 0.00027 0.00029 1.91824 A47 1.91367 -0.00003 0.00000 -0.00365 -0.00365 1.91002 A48 1.91807 -0.00004 0.00000 -0.00057 -0.00056 1.91751 A49 1.91072 0.00003 0.00000 0.00352 0.00353 1.91425 A50 1.93027 0.00000 0.00000 -0.00072 -0.00072 1.92955 D1 -1.16005 0.00001 0.00000 0.00861 0.00870 -1.15135 D2 -2.99267 0.00000 0.00000 0.00821 0.00819 -2.98448 D3 0.58999 0.00001 0.00000 -0.01337 -0.01351 0.57648 D4 1.73264 0.00001 0.00000 0.01114 0.01124 1.74388 D5 -0.09998 0.00001 0.00000 0.01074 0.01072 -0.08925 D6 -2.80050 0.00001 0.00000 -0.01084 -0.01097 -2.81147 D7 0.01043 0.00000 0.00000 -0.00608 -0.00610 0.00433 D8 2.90198 -0.00001 0.00000 -0.00608 -0.00607 2.89591 D9 -2.88346 0.00000 0.00000 -0.00834 -0.00836 -2.89182 D10 0.00810 -0.00001 0.00000 -0.00833 -0.00833 -0.00023 D11 -3.06316 0.00001 0.00000 0.02566 0.02573 -3.03743 D12 0.97107 0.00001 0.00000 0.02842 0.02829 0.99936 D13 -1.02446 -0.00003 0.00000 0.02489 0.02491 -0.99955 D14 -0.94832 0.00002 0.00000 0.02482 0.02491 -0.92341 D15 3.08591 0.00001 0.00000 0.02757 0.02747 3.11338 D16 1.09038 -0.00002 0.00000 0.02405 0.02409 1.11447 D17 1.10109 -0.00003 0.00000 0.02031 0.02048 1.12157 D18 -1.14787 -0.00003 0.00000 0.02307 0.02304 -1.12483 D19 3.13979 -0.00007 0.00000 0.01954 0.01966 -3.12374 D20 -0.60065 0.00002 0.00000 0.05566 0.05568 -0.54497 D21 -2.77721 0.00001 0.00000 0.05682 0.05695 -2.72025 D22 1.50408 0.00005 0.00000 0.06008 0.06010 1.56418 D23 1.17643 0.00006 0.00000 0.03779 0.03763 1.21406 D24 -1.00013 0.00005 0.00000 0.03896 0.03890 -0.96122 D25 -3.00203 0.00009 0.00000 0.04221 0.04205 -2.95997 D26 2.96949 0.00001 0.00000 0.03435 0.03429 3.00378 D27 0.79293 0.00001 0.00000 0.03551 0.03556 0.82849 D28 -1.20896 0.00004 0.00000 0.03877 0.03871 -1.17025 D29 1.14563 -0.00003 0.00000 0.00640 0.00632 1.15195 D30 -1.74522 -0.00002 0.00000 0.00663 0.00653 -1.73869 D31 2.98234 0.00000 0.00000 0.00715 0.00719 2.98953 D32 0.09149 0.00000 0.00000 0.00738 0.00740 0.09889 D33 -0.57129 -0.00003 0.00000 -0.01486 -0.01474 -0.58603 D34 2.82104 -0.00002 0.00000 -0.01463 -0.01453 2.80652 D35 -1.02253 0.00003 0.00000 0.02965 0.02976 -0.99277 D36 3.01511 0.00002 0.00000 0.02918 0.02916 3.04426 D37 0.97615 0.00003 0.00000 0.03107 0.03104 1.00720 D38 -3.13568 0.00003 0.00000 0.02815 0.02823 -3.10745 D39 0.90196 0.00001 0.00000 0.02768 0.02763 0.92958 D40 -1.13700 0.00002 0.00000 0.02957 0.02951 -1.10749 D41 1.10450 0.00007 0.00000 0.02665 0.02667 1.13118 D42 -1.14104 0.00005 0.00000 0.02619 0.02607 -1.11497 D43 3.10319 0.00006 0.00000 0.02808 0.02795 3.13114 D44 2.67330 0.00006 0.00000 0.05774 0.05764 2.73094 D45 -1.61088 0.00003 0.00000 0.05802 0.05803 -1.55286 D46 0.49999 0.00003 0.00000 0.05645 0.05645 0.55644 D47 0.92451 0.00003 0.00000 0.03541 0.03544 0.95994 D48 2.92351 0.00000 0.00000 0.03569 0.03582 2.95933 D49 -1.24880 0.00000 0.00000 0.03412 0.03424 -1.21456 D50 -0.86826 0.00004 0.00000 0.03633 0.03630 -0.83197 D51 1.13074 0.00001 0.00000 0.03661 0.03668 1.16742 D52 -3.04158 0.00002 0.00000 0.03504 0.03510 -3.00647 D53 0.02999 -0.00001 0.00000 -0.03376 -0.03374 -0.00375 D54 1.78631 -0.00001 0.00000 -0.00851 -0.00863 1.77767 D55 -1.89301 -0.00006 0.00000 -0.03475 -0.03478 -1.92779 D56 -1.76167 0.00001 0.00000 -0.00248 -0.00232 -1.76399 D57 -0.00535 0.00002 0.00000 0.02277 0.02279 0.01744 D58 2.59852 -0.00004 0.00000 -0.00347 -0.00336 2.59516 D59 1.94018 -0.00001 0.00000 -0.02677 -0.02672 1.91345 D60 -2.58669 0.00000 0.00000 -0.00152 -0.00162 -2.58831 D61 0.01718 -0.00006 0.00000 -0.02777 -0.02776 -0.01059 D62 2.15153 0.00002 0.00000 0.00735 0.00716 2.15869 D63 -2.47224 0.00000 0.00000 -0.00935 -0.00927 -2.48151 D64 0.17628 0.00003 0.00000 0.01345 0.01350 0.18979 D65 -2.17354 0.00003 0.00000 0.01978 0.01999 -2.15355 D66 -0.20322 0.00005 0.00000 0.02979 0.02974 -0.17347 D67 2.46624 0.00001 0.00000 0.00608 0.00605 2.47229 D68 0.06552 -0.00004 0.00000 -0.07140 -0.07139 -0.00587 D69 2.23652 -0.00005 0.00000 -0.07480 -0.07488 2.16164 D70 -2.02630 -0.00004 0.00000 -0.07723 -0.07719 -2.10349 D71 -2.09877 -0.00002 0.00000 -0.07356 -0.07347 -2.17225 D72 0.07222 -0.00004 0.00000 -0.07697 -0.07697 -0.00474 D73 2.09259 -0.00003 0.00000 -0.07939 -0.07928 2.01331 D74 2.16750 -0.00004 0.00000 -0.07567 -0.07569 2.09181 D75 -1.94468 -0.00006 0.00000 -0.07908 -0.07919 -2.02387 D76 0.07568 -0.00005 0.00000 -0.08150 -0.08150 -0.00582 D77 -0.30044 -0.00001 0.00000 0.00494 0.00492 -0.29551 D78 1.78419 -0.00003 0.00000 0.00511 0.00511 1.78929 D79 -2.37386 -0.00004 0.00000 0.00203 0.00204 -2.37182 D80 0.31081 -0.00003 0.00000 -0.02145 -0.02142 0.28939 D81 -1.77374 -0.00005 0.00000 -0.02217 -0.02215 -1.79589 D82 2.38614 -0.00004 0.00000 -0.02317 -0.02317 2.36297 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.128028 0.001800 NO RMS Displacement 0.028024 0.001200 NO Predicted change in Energy=-4.095931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.782749 0.876316 0.077749 2 6 0 -3.457188 0.215781 -1.091587 3 6 0 -3.468130 2.947921 -1.095231 4 6 0 -3.786162 2.287688 0.077962 5 1 0 -4.246908 0.335500 0.898714 6 1 0 -4.252905 2.826514 0.898597 7 6 0 -5.290299 0.893388 -2.325823 8 1 0 -4.957352 0.235556 -3.116615 9 6 0 -5.283060 2.276481 -2.324086 10 1 0 -4.955418 2.927644 -3.123098 11 1 0 -3.606190 4.026886 -1.147006 12 1 0 -3.594419 -0.863117 -1.144916 13 6 0 -2.456746 2.363539 -2.059805 14 1 0 -2.627309 2.757178 -3.070932 15 1 0 -1.461010 2.726917 -1.771039 16 6 0 -2.454123 0.805321 -2.060730 17 1 0 -2.628153 0.412388 -3.071485 18 1 0 -1.455198 0.445228 -1.778107 19 8 0 -6.353120 0.443050 -1.549333 20 8 0 -6.352952 2.732108 -1.555114 21 6 0 -7.149455 1.589726 -1.279918 22 1 0 -8.042031 1.588990 -1.930390 23 1 0 -7.442227 1.590064 -0.226214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381898 0.000000 3 C 2.401336 2.732164 0.000000 4 C 1.411376 2.401846 1.383270 0.000000 5 H 1.087156 2.144595 3.377433 2.167247 0.000000 6 H 2.167513 3.377858 2.146151 1.087025 2.491021 7 C 2.837280 2.311447 3.009280 3.159855 3.434755 8 H 3.463268 2.520242 3.696038 3.973444 4.078919 9 C 3.159147 3.016512 2.292354 2.830312 3.902238 10 H 3.978507 3.704852 2.514892 3.467490 4.836958 11 H 3.384862 3.814419 1.088994 2.134888 4.268702 12 H 2.134480 1.088898 3.813453 3.385228 2.457407 13 C 2.922201 2.559530 1.514860 2.518562 4.008798 14 H 3.845371 3.326440 2.155634 3.388052 4.923994 15 H 3.497602 3.279053 2.129340 3.003009 4.539569 16 C 2.518607 1.514244 2.559518 2.923311 3.491865 17 H 3.386148 2.155446 3.322659 3.844054 4.288211 18 H 3.007912 2.128831 3.283547 3.503291 3.869245 19 O 3.072771 2.940681 3.847565 3.555285 3.231196 20 O 3.565971 3.864222 2.929209 3.074550 4.024975 21 C 3.699584 3.944113 3.928226 3.693607 3.839831 22 H 4.762563 4.859020 4.844043 4.757528 4.896736 23 H 3.740803 4.303261 4.288638 3.734436 3.612403 6 7 8 9 10 6 H 0.000000 7 C 3.900006 0.000000 8 H 4.830242 1.081180 0.000000 9 C 3.427746 1.383112 2.213496 0.000000 10 H 4.083844 2.210427 2.692097 1.081564 0.000000 11 H 2.458379 3.747618 4.480980 2.694685 2.633190 12 H 4.268832 2.712169 2.636714 3.754867 4.487247 13 C 3.491802 3.203300 3.449375 2.839977 2.773475 14 H 4.290051 3.334729 3.433623 2.800333 2.334925 15 H 3.864137 4.281714 4.499096 3.888036 3.752232 16 C 4.009795 2.849900 2.775911 3.199461 3.448094 17 H 4.922334 2.806136 2.336338 3.328960 3.427147 18 H 4.545595 3.899852 3.755083 4.278330 4.496991 19 O 4.010507 1.391160 2.108932 2.259809 3.256303 20 O 3.231070 2.259229 3.258644 1.394125 2.109481 21 C 3.829566 2.243940 3.164262 2.246186 3.162457 22 H 4.887956 2.865703 3.571297 2.870464 3.569556 23 H 3.600803 3.086179 4.045208 3.087756 4.045401 11 12 13 14 15 11 H 0.000000 12 H 4.890018 0.000000 13 C 2.218366 3.541558 0.000000 14 H 2.504368 4.213238 1.098371 0.000000 15 H 2.584789 4.222773 1.098599 1.746680 0.000000 16 C 3.541275 2.218711 1.558221 2.204597 2.182367 17 H 4.210080 2.504446 2.204510 2.344790 2.900073 18 H 4.225320 2.586303 2.182286 2.896611 2.281708 19 O 4.533362 3.078969 4.373853 4.642426 5.403512 20 O 3.063936 4.550100 3.946008 4.022282 4.896708 21 C 4.302574 4.321220 4.819599 5.002048 5.821754 22 H 5.121885 5.139168 5.640220 5.655503 6.680577 23 H 4.636932 4.654861 5.367992 5.712969 6.281232 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098815 1.746346 0.000000 19 O 3.949043 4.024085 4.903262 0.000000 20 O 4.378245 4.642695 5.409948 2.289066 0.000000 21 C 4.824013 5.003800 5.829463 1.421830 1.419573 22 H 5.644098 5.656551 6.687133 2.076248 2.073774 23 H 5.372378 5.714700 6.289955 2.062144 2.063192 21 22 23 21 C 0.000000 22 H 1.104448 0.000000 23 H 1.093620 1.806649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820709 0.716148 1.462504 2 6 0 -1.112986 1.367741 0.279438 3 6 0 -1.094166 -1.364314 0.294893 4 6 0 -0.813288 -0.695174 1.472515 5 1 0 -0.382884 1.263932 2.293256 6 1 0 -0.369798 -1.226996 2.310432 7 6 0 0.758185 0.687373 -0.894703 8 1 0 0.447197 1.338809 -1.699605 9 6 0 0.754832 -0.695691 -0.883682 10 1 0 0.453118 -1.353254 -1.687648 11 1 0 -0.951547 -2.443180 0.254686 12 1 0 -0.977290 2.446666 0.222829 13 6 0 -2.077869 -0.789575 -0.703508 14 1 0 -1.875984 -1.189540 -1.706349 15 1 0 -3.080768 -1.154022 -0.442180 16 6 0 -2.084897 0.768586 -0.715215 17 1 0 -1.881796 1.155184 -1.722985 18 1 0 -3.092858 1.127539 -0.465093 19 8 0 1.795990 1.146206 -0.089867 20 8 0 1.802509 -1.142829 -0.079925 21 6 0 2.587160 0.003818 0.211130 22 1 0 3.498809 0.002865 -0.412329 23 1 0 2.848246 0.011519 1.273100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520568 0.9982795 0.9269938 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 649.0243763915 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011326 0.000748 -0.003448 Ang= 1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576657 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000029990 0.000029003 0.000382605 2 6 -0.000046901 -0.000300392 -0.000307402 3 6 0.000133120 0.000183126 0.000222359 4 6 -0.000020954 0.000100201 -0.000270925 5 1 -0.000026854 0.000012965 -0.000028474 6 1 -0.000039805 0.000009270 -0.000007253 7 6 0.000768015 -0.000136578 0.000061760 8 1 -0.000054170 0.000035456 -0.000063891 9 6 -0.000833352 0.000114319 -0.000305584 10 1 0.000081351 0.000019232 0.000065859 11 1 -0.000063224 -0.000017987 -0.000028283 12 1 0.000072293 -0.000021663 0.000048867 13 6 -0.000128672 -0.000252445 -0.000023336 14 1 0.000025657 -0.000094582 -0.000001989 15 1 0.000040294 -0.000057929 0.000080299 16 6 0.000109185 0.000236566 -0.000073414 17 1 -0.000018298 0.000031241 -0.000028272 18 1 0.000011580 0.000100806 0.000009045 19 8 -0.000603716 0.000407861 0.000045313 20 8 0.000746313 0.000152829 0.000160744 21 6 -0.000111149 -0.000537365 0.000062759 22 1 0.000005173 -0.000146612 -0.000020972 23 1 -0.000015896 0.000132677 0.000020186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833352 RMS 0.000229715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382764 RMS 0.000085616 Search for a saddle point. Step number 11 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 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00067 0.00282 0.00411 0.00499 Eigenvalues --- 0.01346 0.01452 0.01499 0.01609 0.02305 Eigenvalues --- 0.02407 0.02528 0.02850 0.03209 0.03560 Eigenvalues --- 0.03634 0.04080 0.04362 0.04645 0.05189 Eigenvalues --- 0.05189 0.05476 0.07196 0.07206 0.07504 Eigenvalues --- 0.07553 0.07948 0.08525 0.09196 0.09537 Eigenvalues --- 0.09604 0.10206 0.10659 0.10986 0.11805 Eigenvalues --- 0.11869 0.12657 0.14571 0.18603 0.18985 Eigenvalues --- 0.23143 0.25525 0.25819 0.25893 0.28666 Eigenvalues --- 0.29266 0.29885 0.30414 0.31512 0.31913 Eigenvalues --- 0.31980 0.32763 0.33985 0.35268 0.35270 Eigenvalues --- 0.35975 0.36066 0.37632 0.38792 0.39171 Eigenvalues --- 0.41558 0.41594 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56492 0.55961 -0.17409 0.17400 0.15621 D63 R13 D33 D3 D46 1 -0.15463 -0.12363 0.11835 -0.11685 -0.11275 RFO step: Lambda0=4.268812079D-08 Lambda=-1.92397315D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398965 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 0.00030 0.00000 0.00166 0.00166 2.61307 R2 2.66711 0.00008 0.00000 0.00011 0.00012 2.66723 R3 2.05443 -0.00002 0.00000 -0.00014 -0.00014 2.05429 R4 4.36800 0.00001 0.00000 -0.02024 -0.02025 4.34776 R5 2.05772 0.00001 0.00000 0.00005 0.00005 2.05777 R6 2.86151 0.00012 0.00000 0.00074 0.00074 2.86225 R7 2.61400 -0.00016 0.00000 -0.00100 -0.00100 2.61300 R8 4.33192 0.00001 0.00000 0.01820 0.01820 4.35013 R9 2.05790 -0.00001 0.00000 -0.00013 -0.00013 2.05777 R10 2.86267 0.00006 0.00000 -0.00046 -0.00046 2.86221 R11 2.05418 0.00002 0.00000 0.00011 0.00011 2.05429 R12 2.04313 0.00001 0.00000 0.00042 0.00042 2.04356 R13 2.61370 0.00003 0.00000 0.00048 0.00048 2.61418 R14 2.62891 0.00034 0.00000 0.00312 0.00312 2.63203 R15 2.04386 -0.00001 0.00000 -0.00035 -0.00035 2.04351 R16 2.63451 -0.00029 0.00000 -0.00259 -0.00259 2.63192 R17 2.07562 -0.00004 0.00000 -0.00007 -0.00007 2.07555 R18 2.07605 0.00004 0.00000 0.00023 0.00023 2.07629 R19 2.94461 -0.00022 0.00000 -0.00098 -0.00098 2.94363 R20 2.07552 0.00002 0.00000 -0.00001 -0.00001 2.07552 R21 2.07646 -0.00002 0.00000 -0.00017 -0.00017 2.07628 R22 2.68687 -0.00032 0.00000 -0.00235 -0.00236 2.68451 R23 2.68260 0.00038 0.00000 0.00185 0.00184 2.68445 R24 2.08710 0.00001 0.00000 0.00009 0.00009 2.08720 R25 2.06664 0.00002 0.00000 -0.00006 -0.00006 2.06658 A1 2.06995 -0.00008 0.00000 -0.00110 -0.00110 2.06885 A2 2.09647 0.00003 0.00000 0.00029 0.00029 2.09676 A3 2.09014 0.00004 0.00000 0.00012 0.00012 2.09026 A4 1.69600 -0.00008 0.00000 0.00322 0.00322 1.69922 A5 2.07756 0.00000 0.00000 -0.00058 -0.00059 2.07697 A6 2.10777 -0.00006 0.00000 -0.00194 -0.00195 2.10581 A7 1.73591 0.00007 0.00000 0.00008 0.00008 1.73599 A8 1.64031 0.00003 0.00000 0.00378 0.00379 1.64410 A9 2.02405 0.00006 0.00000 -0.00039 -0.00040 2.02365 A10 1.70401 -0.00004 0.00000 -0.00543 -0.00543 1.69858 A11 2.07611 0.00000 0.00000 0.00097 0.00096 2.07707 A12 2.10530 -0.00005 0.00000 0.00099 0.00097 2.10627 A13 1.73589 -0.00003 0.00000 0.00031 0.00032 1.73621 A14 1.64513 0.00003 0.00000 -0.00187 -0.00187 1.64326 A15 2.02259 0.00007 0.00000 0.00104 0.00104 2.02363 A16 2.06759 0.00008 0.00000 0.00139 0.00139 2.06898 A17 2.09075 -0.00003 0.00000 -0.00048 -0.00049 2.09026 A18 2.09718 -0.00005 0.00000 -0.00052 -0.00052 2.09666 A19 1.53876 0.00002 0.00000 0.00730 0.00732 1.54607 A20 1.86328 0.00006 0.00000 0.00530 0.00530 1.86857 A21 1.78538 0.00006 0.00000 0.00014 0.00015 1.78553 A22 2.22400 -0.00002 0.00000 -0.00324 -0.00329 2.22072 A23 2.03371 0.00010 0.00000 -0.00148 -0.00151 2.03220 A24 1.90393 -0.00014 0.00000 -0.00222 -0.00224 1.90169 A25 1.87310 -0.00003 0.00000 -0.00499 -0.00500 1.86810 A26 1.55063 0.00000 0.00000 -0.00557 -0.00555 1.54508 A27 1.78870 -0.00015 0.00000 -0.00274 -0.00273 1.78597 A28 2.21768 -0.00002 0.00000 0.00350 0.00346 2.22114 A29 1.90021 0.00009 0.00000 0.00152 0.00149 1.90171 A30 2.02996 0.00002 0.00000 0.00245 0.00241 2.03237 A31 1.92222 0.00002 0.00000 0.00046 0.00046 1.92268 A32 1.88616 -0.00004 0.00000 -0.00010 -0.00010 1.88606 A33 1.96846 0.00013 0.00000 0.00068 0.00068 1.96914 A34 1.83815 0.00005 0.00000 -0.00001 -0.00001 1.83814 A35 1.93703 -0.00011 0.00000 -0.00026 -0.00026 1.93677 A36 1.90646 -0.00006 0.00000 -0.00084 -0.00084 1.90562 A37 1.96908 -0.00001 0.00000 0.00008 0.00007 1.96915 A38 1.92276 0.00003 0.00000 0.00007 0.00007 1.92284 A39 1.88599 0.00004 0.00000 -0.00015 -0.00015 1.88583 A40 1.93696 -0.00002 0.00000 -0.00029 -0.00029 1.93667 A41 1.90613 -0.00005 0.00000 -0.00049 -0.00048 1.90565 A42 1.83745 0.00002 0.00000 0.00083 0.00083 1.83828 A43 1.84687 0.00010 0.00000 0.00068 0.00068 1.84755 A44 1.84889 0.00003 0.00000 -0.00131 -0.00132 1.84756 A45 1.87341 -0.00008 0.00000 -0.00053 -0.00054 1.87287 A46 1.91824 -0.00009 0.00000 -0.00035 -0.00035 1.91790 A47 1.91002 0.00011 0.00000 0.00221 0.00221 1.91223 A48 1.91751 0.00011 0.00000 0.00032 0.00032 1.91784 A49 1.91425 -0.00006 0.00000 -0.00201 -0.00201 1.91224 A50 1.92955 0.00000 0.00000 0.00034 0.00034 1.92989 D1 -1.15135 0.00002 0.00000 -0.00100 -0.00100 -1.15235 D2 -2.98448 -0.00001 0.00000 -0.00289 -0.00289 -2.98737 D3 0.57648 -0.00001 0.00000 0.00506 0.00505 0.58154 D4 1.74388 0.00000 0.00000 -0.00412 -0.00412 1.73976 D5 -0.08925 -0.00003 0.00000 -0.00601 -0.00601 -0.09526 D6 -2.81147 -0.00003 0.00000 0.00194 0.00193 -2.80954 D7 0.00433 -0.00002 0.00000 -0.00427 -0.00427 0.00005 D8 2.89591 -0.00001 0.00000 -0.00265 -0.00265 2.89326 D9 -2.89182 0.00000 0.00000 -0.00119 -0.00119 -2.89301 D10 -0.00023 0.00001 0.00000 0.00043 0.00043 0.00020 D11 -3.03743 -0.00001 0.00000 -0.00335 -0.00334 -3.04076 D12 0.99936 -0.00001 0.00000 -0.00360 -0.00361 0.99575 D13 -0.99955 0.00010 0.00000 -0.00319 -0.00319 -1.00274 D14 -0.92341 -0.00002 0.00000 -0.00307 -0.00306 -0.92646 D15 3.11338 -0.00002 0.00000 -0.00332 -0.00333 3.11005 D16 1.11447 0.00009 0.00000 -0.00291 -0.00291 1.11156 D17 1.12157 0.00006 0.00000 -0.00261 -0.00260 1.11896 D18 -1.12483 0.00006 0.00000 -0.00286 -0.00288 -1.12771 D19 -3.12374 0.00017 0.00000 -0.00245 -0.00246 -3.12620 D20 -0.54497 0.00003 0.00000 -0.00707 -0.00707 -0.55204 D21 -2.72025 0.00004 0.00000 -0.00680 -0.00680 -2.72705 D22 1.56418 -0.00002 0.00000 -0.00774 -0.00773 1.55645 D23 1.21406 -0.00006 0.00000 -0.00129 -0.00129 1.21276 D24 -0.96122 -0.00005 0.00000 -0.00102 -0.00103 -0.96225 D25 -2.95997 -0.00011 0.00000 -0.00196 -0.00196 -2.96193 D26 3.00378 0.00004 0.00000 0.00067 0.00067 3.00445 D27 0.82849 0.00005 0.00000 0.00094 0.00094 0.82944 D28 -1.17025 -0.00001 0.00000 0.00001 0.00001 -1.17025 D29 1.15195 0.00006 0.00000 -0.00002 -0.00002 1.15193 D30 -1.73869 0.00004 0.00000 -0.00165 -0.00165 -1.74034 D31 2.98953 0.00000 0.00000 -0.00268 -0.00268 2.98685 D32 0.09889 -0.00002 0.00000 -0.00432 -0.00432 0.09458 D33 -0.58603 0.00006 0.00000 0.00535 0.00535 -0.58068 D34 2.80652 0.00004 0.00000 0.00372 0.00372 2.81024 D35 -0.99277 -0.00005 0.00000 -0.00421 -0.00420 -0.99697 D36 3.04426 -0.00002 0.00000 -0.00471 -0.00471 3.03955 D37 1.00720 -0.00003 0.00000 -0.00566 -0.00565 1.00154 D38 -3.10745 -0.00003 0.00000 -0.00380 -0.00380 -3.11125 D39 0.92958 0.00000 0.00000 -0.00430 -0.00431 0.92528 D40 -1.10749 0.00000 0.00000 -0.00525 -0.00525 -1.11274 D41 1.13118 -0.00010 0.00000 -0.00450 -0.00449 1.12668 D42 -1.11497 -0.00007 0.00000 -0.00500 -0.00500 -1.11998 D43 3.13114 -0.00007 0.00000 -0.00595 -0.00594 3.12520 D44 2.73094 -0.00004 0.00000 -0.00674 -0.00674 2.72420 D45 -1.55286 0.00001 0.00000 -0.00656 -0.00656 -1.55942 D46 0.55644 -0.00001 0.00000 -0.00725 -0.00725 0.54918 D47 0.95994 0.00000 0.00000 0.00063 0.00063 0.96057 D48 2.95933 0.00004 0.00000 0.00081 0.00081 2.96014 D49 -1.21456 0.00002 0.00000 0.00012 0.00012 -1.21444 D50 -0.83197 0.00000 0.00000 0.00104 0.00105 -0.83092 D51 1.16742 0.00005 0.00000 0.00122 0.00122 1.16864 D52 -3.00647 0.00003 0.00000 0.00053 0.00053 -3.00594 D53 -0.00375 -0.00001 0.00000 0.00447 0.00447 0.00072 D54 1.77767 -0.00004 0.00000 -0.00551 -0.00553 1.77215 D55 -1.92779 0.00014 0.00000 0.00932 0.00933 -1.91846 D56 -1.76399 -0.00008 0.00000 -0.00827 -0.00825 -1.77224 D57 0.01744 -0.00011 0.00000 -0.01825 -0.01825 -0.00081 D58 2.59516 0.00007 0.00000 -0.00342 -0.00340 2.59176 D59 1.91345 0.00002 0.00000 0.00617 0.00616 1.91961 D60 -2.58831 -0.00001 0.00000 -0.00382 -0.00384 -2.59214 D61 -0.01059 0.00017 0.00000 0.01102 0.01102 0.00043 D62 2.15869 -0.00006 0.00000 0.00011 0.00010 2.15880 D63 -2.48151 0.00002 0.00000 0.00817 0.00818 -2.47332 D64 0.18979 -0.00010 0.00000 -0.00507 -0.00506 0.18472 D65 -2.15355 -0.00005 0.00000 -0.00562 -0.00561 -2.15917 D66 -0.17347 -0.00012 0.00000 -0.01193 -0.01194 -0.18541 D67 2.47229 0.00002 0.00000 0.00153 0.00153 2.47382 D68 -0.00587 0.00000 0.00000 0.00765 0.00766 0.00179 D69 2.16164 0.00001 0.00000 0.00758 0.00758 2.16922 D70 -2.10349 0.00000 0.00000 0.00813 0.00813 -2.09536 D71 -2.17225 -0.00004 0.00000 0.00674 0.00674 -2.16551 D72 -0.00474 -0.00003 0.00000 0.00667 0.00667 0.00192 D73 2.01331 -0.00004 0.00000 0.00722 0.00722 2.02053 D74 2.09181 0.00000 0.00000 0.00739 0.00739 2.09920 D75 -2.02387 0.00001 0.00000 0.00732 0.00732 -2.01656 D76 -0.00582 -0.00001 0.00000 0.00787 0.00787 0.00205 D77 -0.29551 0.00005 0.00000 -0.00239 -0.00239 -0.29790 D78 1.78929 0.00009 0.00000 -0.00251 -0.00251 1.78678 D79 -2.37182 0.00011 0.00000 -0.00090 -0.00089 -2.37271 D80 0.28939 0.00006 0.00000 0.00878 0.00877 0.29816 D81 -1.79589 0.00015 0.00000 0.00933 0.00933 -1.78656 D82 2.36297 0.00011 0.00000 0.01000 0.01000 2.37297 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.013674 0.001800 NO RMS Displacement 0.003989 0.001200 NO Predicted change in Energy=-9.633803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785257 0.878767 0.076829 2 6 0 -3.463243 0.218136 -1.094471 3 6 0 -3.461814 2.950874 -1.094075 4 6 0 -3.784471 2.290206 0.076984 5 1 0 -4.252102 0.339293 0.897055 6 1 0 -4.250554 2.830025 0.897422 7 6 0 -5.286789 0.893067 -2.324317 8 1 0 -4.958250 0.239023 -3.120384 9 6 0 -5.287150 2.276434 -2.323881 10 1 0 -4.958422 2.931504 -3.118992 11 1 0 -3.598954 4.029851 -1.146631 12 1 0 -3.601114 -0.860741 -1.147145 13 6 0 -2.454940 2.362983 -2.060851 14 1 0 -2.627256 2.755492 -3.072079 15 1 0 -1.457373 2.724285 -1.775346 16 6 0 -2.454764 0.805282 -2.060054 17 1 0 -2.625051 0.411801 -3.071228 18 1 0 -1.457714 0.444467 -1.772137 19 8 0 -6.351656 0.440034 -1.549238 20 8 0 -6.351868 2.728423 -1.548094 21 6 0 -7.149299 1.584042 -1.278925 22 1 0 -8.039567 1.584332 -1.932634 23 1 0 -7.445494 1.583487 -0.226213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401928 2.732738 0.000000 4 C 1.411440 2.401868 1.382740 0.000000 5 H 1.087082 2.145496 3.377797 2.167316 0.000000 6 H 2.167321 3.377789 2.145408 1.087085 2.490733 7 C 2.832014 2.300733 3.013071 3.158355 3.428481 8 H 3.465163 2.517897 3.701268 3.975962 4.080259 9 C 3.157937 3.012420 2.301987 2.832382 3.898496 10 H 3.975338 3.700893 2.518035 3.464634 4.831881 11 H 3.385394 3.814487 1.088927 2.134951 4.268896 12 H 2.134926 1.088926 3.814529 3.385348 2.458174 13 C 2.922724 2.559479 1.514618 2.518589 4.009279 14 H 3.844305 3.323850 2.155727 3.387069 4.922618 15 H 3.500790 3.281445 2.129144 3.005817 4.543173 16 C 2.518308 1.514635 2.559459 2.922337 3.491713 17 H 3.387388 2.155838 3.325086 3.844984 4.289501 18 H 3.004121 2.128991 3.279978 3.498543 3.865779 19 O 3.069688 2.932402 3.855214 3.557832 3.225310 20 O 3.556556 3.853760 2.933944 3.069925 4.011946 21 C 3.694897 3.935319 3.936997 3.695839 3.831194 22 H 4.757617 4.848891 4.850406 4.758431 4.888983 23 H 3.739760 4.298416 4.300307 3.740918 3.606592 6 7 8 9 10 6 H 0.000000 7 C 3.899383 0.000000 8 H 4.832896 1.081404 0.000000 9 C 3.428963 1.383366 2.212156 0.000000 10 H 4.079578 2.212364 2.692481 1.081378 0.000000 11 H 2.458113 3.751685 4.484837 2.703775 2.635285 12 H 4.268932 2.702421 2.635332 3.750906 4.484595 13 C 3.491953 3.201474 3.449692 2.845714 2.776743 14 H 4.289241 3.331800 3.430522 2.804342 2.338272 15 H 3.867393 4.280088 4.499088 3.894695 3.755751 16 C 4.008878 2.845682 2.777119 3.202547 3.451156 17 H 4.923438 2.806126 2.340104 3.334989 3.434502 18 H 4.540637 3.894606 3.756824 4.280783 4.500481 19 O 4.014078 1.392813 2.109617 2.259559 3.257705 20 O 3.225893 2.259523 3.257511 1.392754 2.109657 21 C 3.832973 2.244824 3.162395 2.244758 3.162505 22 H 4.890561 2.865144 3.565826 2.864939 3.565917 23 H 3.608885 3.088483 4.046010 3.088501 4.046090 11 12 13 14 15 11 H 0.000000 12 H 4.890593 0.000000 13 C 2.218787 3.541323 0.000000 14 H 2.505103 4.210809 1.098334 0.000000 15 H 2.585760 4.224059 1.098723 1.746745 0.000000 16 C 3.541378 2.218818 1.557701 2.203921 2.181380 17 H 4.212226 2.504827 2.203839 2.343692 2.896612 18 H 4.222694 2.586184 2.181402 2.898019 2.279820 19 O 4.541612 3.069068 4.375371 4.642364 5.405823 20 O 3.071388 4.539770 3.947469 4.024425 4.899769 21 C 4.313285 4.310911 4.822361 5.003655 5.826200 22 H 5.130050 5.127889 5.640106 5.653588 6.682028 23 H 4.650563 4.647755 5.373932 5.717339 6.289581 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098723 1.746820 0.000000 19 O 3.947164 4.025523 4.899017 0.000000 20 O 4.375842 4.644980 5.405496 2.288389 0.000000 21 C 4.822374 5.005529 5.825464 1.420584 1.420547 22 H 5.640317 5.655812 6.681754 2.074958 2.074884 23 H 5.373636 5.718709 6.288144 2.062611 2.062587 21 22 23 21 C 0.000000 22 H 1.104496 0.000000 23 H 1.093588 1.806875 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814267 0.704886 1.467291 2 6 0 -1.102224 1.366229 0.287556 3 6 0 -1.104032 -1.366508 0.286349 4 6 0 -0.815246 -0.706554 1.466617 5 1 0 -0.371237 1.243824 2.300967 6 1 0 -0.373129 -1.246907 2.299867 7 6 0 0.755995 0.691720 -0.889489 8 1 0 0.450675 1.346265 -1.694340 9 6 0 0.756157 -0.691647 -0.889833 10 1 0 0.450445 -1.346216 -1.694481 11 1 0 -0.965576 -2.445476 0.237160 12 1 0 -0.962744 2.445115 0.239503 13 6 0 -2.082481 -0.777917 -0.708771 14 1 0 -1.881080 -1.169879 -1.714824 15 1 0 -3.087927 -1.139230 -0.452406 16 6 0 -2.082470 0.779783 -0.707089 17 1 0 -1.882993 1.173811 -1.712698 18 1 0 -3.087372 1.140585 -0.447887 19 8 0 1.798090 1.144152 -0.083716 20 8 0 1.797961 -1.144236 -0.083873 21 6 0 2.587438 -0.000129 0.208871 22 1 0 3.496217 -0.000182 -0.418850 23 1 0 2.853102 -0.000215 1.269700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530349 0.9987246 0.9272009 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 649.0949665951 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003644 -0.000319 0.001295 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586354 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000017409 -0.000010896 -0.000000366 2 6 0.000015128 -0.000027116 0.000011745 3 6 -0.000008716 0.000016979 -0.000000334 4 6 -0.000003333 0.000014631 -0.000007798 5 1 -0.000005233 0.000000548 -0.000003768 6 1 -0.000005978 -0.000000922 -0.000003775 7 6 -0.000009082 0.000009322 -0.000058845 8 1 0.000015960 0.000006378 0.000000890 9 6 -0.000019833 -0.000005707 -0.000030864 10 1 0.000000164 -0.000010705 -0.000008399 11 1 0.000005632 0.000001328 0.000012131 12 1 -0.000000243 -0.000000803 0.000003860 13 6 -0.000000491 -0.000013946 -0.000001897 14 1 0.000000265 -0.000008457 -0.000001623 15 1 0.000000145 -0.000002350 0.000003795 16 6 -0.000007497 0.000018732 -0.000009701 17 1 -0.000003929 0.000004346 -0.000001589 18 1 0.000000699 0.000005116 -0.000002150 19 8 0.000021107 0.000036057 0.000055148 20 8 0.000063095 -0.000007130 0.000044943 21 6 -0.000031985 -0.000023544 -0.000010936 22 1 -0.000007172 -0.000004166 0.000000069 23 1 -0.000001294 0.000002304 0.000009466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063095 RMS 0.000017659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036026 RMS 0.000009596 Search for a saddle point. Step number 12 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00083 0.00297 0.00305 0.00484 Eigenvalues --- 0.01345 0.01452 0.01498 0.01610 0.02304 Eigenvalues --- 0.02407 0.02529 0.02841 0.03200 0.03553 Eigenvalues --- 0.03631 0.04080 0.04362 0.04641 0.05179 Eigenvalues --- 0.05190 0.05475 0.07048 0.07201 0.07504 Eigenvalues --- 0.07505 0.07949 0.08524 0.09156 0.09525 Eigenvalues --- 0.09590 0.10219 0.10658 0.10987 0.11806 Eigenvalues --- 0.11868 0.12655 0.14570 0.18602 0.18973 Eigenvalues --- 0.23129 0.25510 0.25808 0.25893 0.28666 Eigenvalues --- 0.29240 0.29885 0.30414 0.31512 0.31911 Eigenvalues --- 0.31934 0.32769 0.33992 0.35268 0.35270 Eigenvalues --- 0.35974 0.36065 0.37722 0.38792 0.39201 Eigenvalues --- 0.41554 0.41579 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56594 0.55897 -0.17438 0.17329 0.15564 D63 R13 D33 D3 D46 1 -0.15405 -0.12330 0.11857 -0.11642 -0.11367 RFO step: Lambda0=4.347441473D-09 Lambda=-3.66008055D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056794 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61305 R2 2.66723 0.00001 0.00000 0.00002 0.00002 2.66725 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34776 -0.00001 0.00000 0.00032 0.00032 4.34807 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86225 0.00001 0.00000 -0.00001 -0.00001 2.86224 R7 2.61300 -0.00001 0.00000 0.00005 0.00005 2.61305 R8 4.35013 -0.00001 0.00000 -0.00120 -0.00120 4.34893 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86221 0.00001 0.00000 0.00001 0.00001 2.86222 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R13 2.61418 -0.00003 0.00000 0.00003 0.00003 2.61421 R14 2.63203 0.00001 0.00000 0.00019 0.00019 2.63222 R15 2.04351 0.00000 0.00000 0.00004 0.00004 2.04355 R16 2.63192 -0.00001 0.00000 0.00016 0.00016 2.63208 R17 2.07555 0.00000 0.00000 -0.00001 -0.00001 2.07554 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R19 2.94363 -0.00001 0.00000 -0.00007 -0.00007 2.94356 R20 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68451 -0.00001 0.00000 -0.00018 -0.00018 2.68433 R23 2.68445 0.00002 0.00000 0.00006 0.00006 2.68450 R24 2.08720 0.00001 0.00000 0.00005 0.00005 2.08724 R25 2.06658 0.00001 0.00000 -0.00002 -0.00002 2.06656 A1 2.06885 0.00000 0.00000 0.00004 0.00004 2.06889 A2 2.09676 0.00000 0.00000 -0.00002 -0.00002 2.09673 A3 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A4 1.69922 -0.00002 0.00000 -0.00046 -0.00046 1.69875 A5 2.07697 0.00000 0.00000 0.00003 0.00003 2.07701 A6 2.10581 0.00000 0.00000 0.00004 0.00004 2.10586 A7 1.73599 0.00001 0.00000 0.00002 0.00002 1.73600 A8 1.64410 0.00000 0.00000 0.00006 0.00006 1.64416 A9 2.02365 0.00001 0.00000 0.00009 0.00009 2.02374 A10 1.69858 -0.00001 0.00000 -0.00015 -0.00015 1.69843 A11 2.07707 0.00000 0.00000 -0.00012 -0.00012 2.07695 A12 2.10627 0.00000 0.00000 -0.00004 -0.00004 2.10623 A13 1.73621 0.00001 0.00000 0.00019 0.00019 1.73639 A14 1.64326 0.00000 0.00000 0.00033 0.00033 1.64359 A15 2.02363 0.00001 0.00000 0.00002 0.00002 2.02365 A16 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A17 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A18 2.09666 0.00000 0.00000 -0.00003 -0.00003 2.09663 A19 1.54607 0.00001 0.00000 0.00001 0.00001 1.54608 A20 1.86857 0.00001 0.00000 -0.00010 -0.00010 1.86848 A21 1.78553 -0.00003 0.00000 -0.00073 -0.00073 1.78480 A22 2.22072 0.00000 0.00000 0.00021 0.00021 2.22092 A23 2.03220 0.00002 0.00000 0.00035 0.00035 2.03255 A24 1.90169 0.00000 0.00000 -0.00013 -0.00013 1.90156 A25 1.86810 0.00000 0.00000 0.00018 0.00018 1.86828 A26 1.54508 0.00001 0.00000 0.00059 0.00059 1.54567 A27 1.78597 -0.00003 0.00000 -0.00068 -0.00068 1.78529 A28 2.22114 -0.00001 0.00000 -0.00019 -0.00019 2.22095 A29 1.90171 0.00000 0.00000 -0.00013 -0.00013 1.90158 A30 2.03237 0.00001 0.00000 0.00023 0.00023 2.03261 A31 1.92268 0.00000 0.00000 0.00000 0.00000 1.92269 A32 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A33 1.96914 0.00000 0.00000 0.00002 0.00002 1.96916 A34 1.83814 0.00000 0.00000 0.00006 0.00006 1.83820 A35 1.93677 -0.00001 0.00000 -0.00008 -0.00008 1.93669 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96915 0.00000 0.00000 0.00005 0.00005 1.96920 A38 1.92284 0.00000 0.00000 -0.00001 -0.00001 1.92282 A39 1.88583 0.00000 0.00000 0.00002 0.00002 1.88585 A40 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93666 A41 1.90565 0.00000 0.00000 -0.00006 -0.00006 1.90559 A42 1.83828 0.00000 0.00000 0.00002 0.00002 1.83829 A43 1.84755 0.00001 0.00000 -0.00021 -0.00021 1.84734 A44 1.84756 0.00001 0.00000 -0.00026 -0.00026 1.84730 A45 1.87287 -0.00002 0.00000 -0.00026 -0.00026 1.87261 A46 1.91790 0.00001 0.00000 0.00003 0.00003 1.91793 A47 1.91223 0.00000 0.00000 0.00006 0.00006 1.91229 A48 1.91784 0.00001 0.00000 0.00008 0.00008 1.91792 A49 1.91224 0.00000 0.00000 -0.00006 -0.00006 1.91218 A50 1.92989 0.00000 0.00000 0.00014 0.00014 1.93003 D1 -1.15235 0.00000 0.00000 -0.00016 -0.00016 -1.15251 D2 -2.98737 0.00000 0.00000 0.00010 0.00010 -2.98727 D3 0.58154 -0.00001 0.00000 -0.00037 -0.00037 0.58117 D4 1.73976 0.00000 0.00000 -0.00015 -0.00015 1.73961 D5 -0.09526 0.00000 0.00000 0.00011 0.00011 -0.09516 D6 -2.80954 -0.00001 0.00000 -0.00036 -0.00036 -2.80990 D7 0.00005 0.00000 0.00000 0.00032 0.00032 0.00037 D8 2.89326 0.00000 0.00000 0.00003 0.00003 2.89329 D9 -2.89301 0.00000 0.00000 0.00032 0.00032 -2.89269 D10 0.00020 0.00000 0.00000 0.00003 0.00003 0.00022 D11 -3.04076 0.00000 0.00000 0.00019 0.00019 -3.04057 D12 0.99575 0.00000 0.00000 -0.00001 -0.00001 0.99574 D13 -1.00274 0.00002 0.00000 0.00049 0.00049 -1.00224 D14 -0.92646 0.00000 0.00000 0.00010 0.00010 -0.92636 D15 3.11005 0.00000 0.00000 -0.00010 -0.00010 3.10995 D16 1.11156 0.00001 0.00000 0.00040 0.00040 1.11197 D17 1.11896 0.00000 0.00000 0.00021 0.00021 1.11918 D18 -1.12771 0.00001 0.00000 0.00001 0.00001 -1.12770 D19 -3.12620 0.00002 0.00000 0.00051 0.00051 -3.12568 D20 -0.55204 0.00001 0.00000 0.00021 0.00021 -0.55182 D21 -2.72705 0.00001 0.00000 0.00021 0.00021 -2.72684 D22 1.55645 0.00001 0.00000 0.00019 0.00019 1.55664 D23 1.21276 -0.00001 0.00000 -0.00029 -0.00029 1.21248 D24 -0.96225 -0.00001 0.00000 -0.00029 -0.00029 -0.96254 D25 -2.96193 -0.00001 0.00000 -0.00031 -0.00031 -2.96225 D26 3.00445 0.00000 0.00000 -0.00022 -0.00022 3.00423 D27 0.82944 0.00000 0.00000 -0.00023 -0.00023 0.82921 D28 -1.17025 0.00000 0.00000 -0.00025 -0.00025 -1.17050 D29 1.15193 0.00000 0.00000 0.00013 0.00013 1.15206 D30 -1.74034 0.00000 0.00000 0.00043 0.00043 -1.73991 D31 2.98685 0.00000 0.00000 0.00023 0.00023 2.98708 D32 0.09458 0.00000 0.00000 0.00052 0.00052 0.09510 D33 -0.58068 0.00001 0.00000 -0.00015 -0.00015 -0.58083 D34 2.81024 0.00001 0.00000 0.00014 0.00014 2.81038 D35 -0.99697 0.00000 0.00000 -0.00022 -0.00022 -0.99719 D36 3.03955 0.00000 0.00000 -0.00027 -0.00027 3.03928 D37 1.00154 -0.00001 0.00000 -0.00060 -0.00060 1.00094 D38 -3.11125 0.00000 0.00000 -0.00010 -0.00010 -3.11135 D39 0.92528 0.00001 0.00000 -0.00016 -0.00016 0.92512 D40 -1.11274 -0.00001 0.00000 -0.00048 -0.00048 -1.11321 D41 1.12668 -0.00001 0.00000 -0.00023 -0.00023 1.12646 D42 -1.11998 0.00000 0.00000 -0.00028 -0.00028 -1.12026 D43 3.12520 -0.00002 0.00000 -0.00060 -0.00060 3.12460 D44 2.72420 -0.00001 0.00000 -0.00007 -0.00007 2.72413 D45 -1.55942 0.00000 0.00000 0.00001 0.00001 -1.55941 D46 0.54918 0.00000 0.00000 0.00002 0.00002 0.54920 D47 0.96057 0.00001 0.00000 -0.00008 -0.00008 0.96049 D48 2.96014 0.00001 0.00000 -0.00001 -0.00001 2.96013 D49 -1.21444 0.00001 0.00000 0.00000 0.00000 -1.21444 D50 -0.83092 -0.00001 0.00000 -0.00046 -0.00046 -0.83139 D51 1.16864 0.00000 0.00000 -0.00039 -0.00039 1.16825 D52 -3.00594 0.00000 0.00000 -0.00038 -0.00038 -3.00632 D53 0.00072 0.00000 0.00000 0.00013 0.00013 0.00085 D54 1.77215 0.00002 0.00000 0.00099 0.00099 1.77314 D55 -1.91846 0.00004 0.00000 0.00089 0.00089 -1.91757 D56 -1.77224 -0.00001 0.00000 0.00011 0.00011 -1.77213 D57 -0.00081 0.00000 0.00000 0.00096 0.00096 0.00015 D58 2.59176 0.00002 0.00000 0.00087 0.00087 2.59263 D59 1.91961 -0.00003 0.00000 -0.00081 -0.00081 1.91880 D60 -2.59214 -0.00002 0.00000 0.00004 0.00004 -2.59210 D61 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D62 2.15880 0.00000 0.00000 0.00124 0.00124 2.16004 D63 -2.47332 0.00000 0.00000 0.00097 0.00097 -2.47236 D64 0.18472 0.00001 0.00000 0.00174 0.00174 0.18647 D65 -2.15917 0.00000 0.00000 -0.00147 -0.00147 -2.16064 D66 -0.18541 -0.00001 0.00000 -0.00164 -0.00164 -0.18705 D67 2.47382 0.00000 0.00000 -0.00186 -0.00186 2.47196 D68 0.00179 0.00000 0.00000 -0.00005 -0.00005 0.00173 D69 2.16922 0.00000 0.00000 -0.00005 -0.00005 2.16917 D70 -2.09536 0.00000 0.00000 -0.00007 -0.00007 -2.09543 D71 -2.16551 0.00000 0.00000 -0.00001 -0.00001 -2.16552 D72 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D73 2.02053 0.00000 0.00000 -0.00003 -0.00003 2.02050 D74 2.09920 0.00000 0.00000 -0.00004 -0.00004 2.09916 D75 -2.01656 0.00000 0.00000 -0.00003 -0.00003 -2.01659 D76 0.00205 0.00000 0.00000 -0.00006 -0.00006 0.00200 D77 -0.29790 -0.00001 0.00000 -0.00275 -0.00275 -0.30065 D78 1.78678 0.00000 0.00000 -0.00279 -0.00279 1.78399 D79 -2.37271 0.00000 0.00000 -0.00256 -0.00256 -2.37527 D80 0.29816 0.00001 0.00000 0.00272 0.00272 0.30088 D81 -1.78656 0.00001 0.00000 0.00279 0.00279 -1.78377 D82 2.37297 0.00000 0.00000 0.00260 0.00260 2.37557 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-1.808127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785385 0.878716 0.076617 2 6 0 -3.463020 0.218006 -1.094532 3 6 0 -3.461951 2.950804 -1.094382 4 6 0 -3.784597 2.290166 0.076726 5 1 0 -4.252479 0.339281 0.896723 6 1 0 -4.250911 2.829978 0.897028 7 6 0 -5.286854 0.893191 -2.324125 8 1 0 -4.958560 0.239093 -3.120243 9 6 0 -5.287081 2.276572 -2.323423 10 1 0 -4.959130 2.931609 -3.118907 11 1 0 -3.598931 4.029810 -1.146781 12 1 0 -3.600961 -0.860858 -1.147238 13 6 0 -2.454939 2.362916 -2.061026 14 1 0 -2.627258 2.755248 -3.072316 15 1 0 -1.457429 2.724343 -1.775480 16 6 0 -2.454599 0.805251 -2.060108 17 1 0 -2.624808 0.411694 -3.071261 18 1 0 -1.457493 0.444621 -1.772144 19 8 0 -6.351050 0.440257 -1.547891 20 8 0 -6.351068 2.728372 -1.546371 21 6 0 -7.149188 1.584075 -1.278738 22 1 0 -8.038331 1.584495 -1.934019 23 1 0 -7.447078 1.583427 -0.226514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401957 2.732798 0.000000 4 C 1.411450 2.401896 1.382764 0.000000 5 H 1.087079 2.145472 3.377793 2.167316 0.000000 6 H 2.167305 3.377792 2.145407 1.087079 2.490698 7 C 2.831640 2.300901 3.012691 3.157911 3.427917 8 H 3.464877 2.518053 3.700990 3.975638 4.079780 9 C 3.157417 3.012485 2.301353 2.831670 3.897799 10 H 3.975352 3.701362 2.518058 3.464541 4.831647 11 H 3.385390 3.814584 1.088928 2.134901 4.268845 12 H 2.134936 1.088923 3.814562 3.385375 2.458167 13 C 2.922748 2.559487 1.514624 2.518584 4.009305 14 H 3.844270 3.323812 2.155732 3.387064 4.922552 15 H 3.500855 3.281434 2.129152 3.005809 4.543291 16 C 2.518329 1.514630 2.559450 2.922315 3.491754 17 H 3.387357 2.155823 3.325047 3.844944 4.289459 18 H 3.004236 2.129002 3.279964 3.498538 3.865992 19 O 3.068210 2.931834 3.854271 3.556434 3.223405 20 O 3.555003 3.853170 2.932706 3.068100 4.010055 21 C 3.694549 3.935468 3.936706 3.695445 3.830544 22 H 4.756925 4.848247 4.849231 4.757659 4.888388 23 H 3.741190 4.300063 4.301645 3.742352 3.607634 6 7 8 9 10 6 H 0.000000 7 C 3.898737 0.000000 8 H 4.832382 1.081399 0.000000 9 C 3.428004 1.383382 2.212277 0.000000 10 H 4.079171 2.212291 2.692517 1.081397 0.000000 11 H 2.458013 3.751480 4.484717 2.703364 2.635425 12 H 4.268926 2.702590 2.635473 3.750984 4.484966 13 C 3.491954 3.201415 3.449737 2.845582 2.777319 14 H 4.289234 3.331742 3.430497 2.804395 2.338996 15 H 3.867428 4.280027 4.499197 3.894479 3.756283 16 C 4.008854 2.845893 2.777452 3.202666 3.451830 17 H 4.923376 2.806518 2.340639 3.335376 3.435303 18 H 4.540660 3.894856 3.757271 4.280852 4.501149 19 O 4.012354 1.392911 2.109925 2.259543 3.257663 20 O 3.223536 2.259500 3.257708 1.392839 2.109897 21 C 3.832264 2.244648 3.162115 2.244630 3.162029 22 H 4.889848 2.863688 3.564018 2.863562 3.563728 23 H 3.609948 3.089169 4.046433 3.089185 4.046408 11 12 13 14 15 11 H 0.000000 12 H 4.890669 0.000000 13 C 2.218806 3.541341 0.000000 14 H 2.505264 4.210731 1.098329 0.000000 15 H 2.585641 4.224108 1.098722 1.746779 0.000000 16 C 3.541390 2.218872 1.557665 2.203830 2.181348 17 H 4.212280 2.504822 2.203792 2.343556 2.896579 18 H 4.222608 2.586356 2.181331 2.897895 2.279725 19 O 4.540918 3.068618 4.374884 4.642164 5.405217 20 O 3.070451 4.539270 3.946929 4.024425 4.899001 21 C 4.313161 4.311022 4.822297 5.003642 5.826070 22 H 5.129092 5.127283 5.638825 5.652088 6.680768 23 H 4.651872 4.649181 5.375360 5.718603 6.291016 16 17 18 19 20 16 C 0.000000 17 H 1.098312 0.000000 18 H 1.098725 1.746830 0.000000 19 O 3.946887 4.025712 4.898695 0.000000 20 O 4.375476 4.645137 5.404958 2.288116 0.000000 21 C 4.822476 5.005760 5.825564 1.420488 1.420577 22 H 5.639254 5.654646 6.680789 2.074920 2.074990 23 H 5.375171 5.720125 6.289752 2.062560 2.062562 21 22 23 21 C 0.000000 22 H 1.104522 0.000000 23 H 1.093578 1.806974 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813489 0.704970 1.467110 2 6 0 -1.102307 1.366299 0.287586 3 6 0 -1.103535 -1.366498 0.286309 4 6 0 -0.814360 -0.706480 1.466474 5 1 0 -0.369928 1.243954 2.300470 6 1 0 -0.371645 -1.246743 2.299457 7 6 0 0.755792 0.691611 -0.889872 8 1 0 0.450358 1.346138 -1.694688 9 6 0 0.755920 -0.691771 -0.889871 10 1 0 0.450737 -1.346379 -1.694713 11 1 0 -0.965178 -2.445487 0.237284 12 1 0 -0.962859 2.445180 0.239385 13 6 0 -2.082555 -0.778046 -0.708342 14 1 0 -1.881506 -1.169875 -1.714511 15 1 0 -3.087818 -1.139548 -0.451527 16 6 0 -2.082832 0.779619 -0.706638 17 1 0 -1.883852 1.173678 -1.712328 18 1 0 -3.087720 1.140173 -0.447025 19 8 0 1.797458 1.144074 -0.083392 20 8 0 1.797303 -1.144042 -0.083042 21 6 0 2.587536 0.000062 0.207815 22 1 0 3.494994 -0.000088 -0.421859 23 1 0 2.855316 0.000152 1.268101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533487 0.9989680 0.9273686 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 649.1323800733 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000113 -0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586514 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000002315 0.000002137 -0.000001176 2 6 0.000001534 -0.000000743 0.000002863 3 6 0.000004373 0.000000709 0.000009571 4 6 -0.000005076 -0.000001525 -0.000004247 5 1 0.000000090 0.000001136 -0.000000644 6 1 -0.000000391 -0.000000488 -0.000000492 7 6 -0.000029359 0.000002010 0.000015412 8 1 -0.000006011 0.000002761 -0.000003422 9 6 -0.000021530 -0.000000543 -0.000007266 10 1 0.000002313 -0.000000124 0.000001180 11 1 -0.000000834 0.000000259 -0.000000344 12 1 0.000004711 -0.000000993 0.000003928 13 6 -0.000001801 -0.000001379 -0.000002782 14 1 0.000001194 0.000000525 -0.000001380 15 1 -0.000001045 -0.000000276 0.000000290 16 6 0.000001371 0.000000332 -0.000001719 17 1 -0.000003866 0.000001205 -0.000001683 18 1 -0.000000252 -0.000001750 -0.000004765 19 8 0.000032692 -0.000018256 0.000002762 20 8 0.000007397 -0.000009723 0.000008098 21 6 0.000016095 0.000023629 -0.000018821 22 1 -0.000002959 0.000002710 0.000004082 23 1 0.000003668 -0.000001613 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032692 RMS 0.000008355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028220 RMS 0.000004625 Search for a saddle point. Step number 13 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 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00080 0.00221 0.00328 0.00492 Eigenvalues --- 0.01345 0.01451 0.01497 0.01609 0.02304 Eigenvalues --- 0.02408 0.02530 0.02819 0.03196 0.03549 Eigenvalues --- 0.03629 0.04080 0.04361 0.04643 0.05161 Eigenvalues --- 0.05190 0.05473 0.06816 0.07201 0.07479 Eigenvalues --- 0.07504 0.07951 0.08524 0.09127 0.09530 Eigenvalues --- 0.09576 0.10238 0.10657 0.10988 0.11806 Eigenvalues --- 0.11868 0.12655 0.14570 0.18601 0.18951 Eigenvalues --- 0.23126 0.25503 0.25809 0.25893 0.28665 Eigenvalues --- 0.29232 0.29885 0.30413 0.31512 0.31907 Eigenvalues --- 0.31922 0.32774 0.33993 0.35268 0.35270 Eigenvalues --- 0.35974 0.36065 0.37716 0.38792 0.39198 Eigenvalues --- 0.41554 0.41578 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56410 0.56021 0.17455 -0.17414 0.15165 D63 R13 D33 D3 D46 1 -0.15158 -0.12294 0.11805 -0.11730 -0.11334 RFO step: Lambda0=1.081013470D-09 Lambda=-6.91986197D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056963 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34807 0.00000 0.00000 -0.00002 -0.00002 4.34806 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R8 4.34893 0.00000 0.00000 -0.00023 -0.00023 4.34869 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86222 0.00000 0.00000 0.00000 0.00000 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61421 0.00000 0.00000 0.00003 0.00003 2.61424 R14 2.63222 -0.00003 0.00000 -0.00007 -0.00007 2.63215 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R16 2.63208 -0.00002 0.00000 0.00004 0.00004 2.63213 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68433 0.00001 0.00000 0.00010 0.00010 2.68444 R23 2.68450 -0.00002 0.00000 -0.00016 -0.00016 2.68434 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 A1 2.06889 0.00000 0.00000 0.00003 0.00003 2.06892 A2 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69875 -0.00001 0.00000 -0.00018 -0.00018 1.69858 A5 2.07701 0.00000 0.00000 -0.00005 -0.00005 2.07695 A6 2.10586 0.00000 0.00000 0.00016 0.00016 2.10602 A7 1.73600 0.00000 0.00000 0.00019 0.00019 1.73620 A8 1.64416 0.00000 0.00000 -0.00012 -0.00012 1.64403 A9 2.02374 0.00000 0.00000 -0.00006 -0.00006 2.02369 A10 1.69843 0.00000 0.00000 -0.00001 -0.00001 1.69842 A11 2.07695 0.00000 0.00000 0.00002 0.00002 2.07697 A12 2.10623 0.00000 0.00000 -0.00009 -0.00009 2.10613 A13 1.73639 0.00000 0.00000 -0.00009 -0.00009 1.73630 A14 1.64359 0.00000 0.00000 0.00022 0.00022 1.64381 A15 2.02365 0.00000 0.00000 0.00002 0.00002 2.02367 A16 2.06898 0.00000 0.00000 -0.00003 -0.00003 2.06895 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09663 0.00000 0.00000 0.00004 0.00004 2.09667 A19 1.54608 0.00001 0.00000 0.00007 0.00007 1.54615 A20 1.86848 0.00000 0.00000 -0.00002 -0.00002 1.86845 A21 1.78480 -0.00001 0.00000 -0.00004 -0.00004 1.78476 A22 2.22092 0.00000 0.00000 -0.00009 -0.00009 2.22083 A23 2.03255 0.00000 0.00000 0.00010 0.00010 2.03264 A24 1.90156 0.00001 0.00000 -0.00001 -0.00001 1.90155 A25 1.86828 0.00000 0.00000 0.00003 0.00003 1.86830 A26 1.54567 0.00000 0.00000 0.00023 0.00023 1.54590 A27 1.78529 -0.00001 0.00000 -0.00037 -0.00037 1.78491 A28 2.22095 0.00000 0.00000 0.00002 0.00002 2.22097 A29 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A30 2.03261 0.00000 0.00000 0.00006 0.00006 2.03267 A31 1.92269 0.00000 0.00000 0.00003 0.00003 1.92272 A32 1.88606 0.00000 0.00000 -0.00007 -0.00007 1.88599 A33 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A34 1.83820 0.00000 0.00000 0.00002 0.00002 1.83822 A35 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A36 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A37 1.96920 0.00000 0.00000 -0.00003 -0.00003 1.96917 A38 1.92282 0.00000 0.00000 -0.00007 -0.00007 1.92276 A39 1.88585 0.00000 0.00000 0.00009 0.00009 1.88594 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90559 0.00000 0.00000 0.00003 0.00003 1.90563 A42 1.83829 0.00000 0.00000 -0.00004 -0.00004 1.83826 A43 1.84734 -0.00002 0.00000 -0.00019 -0.00019 1.84715 A44 1.84730 -0.00001 0.00000 -0.00012 -0.00012 1.84718 A45 1.87261 0.00001 0.00000 -0.00003 -0.00003 1.87258 A46 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A47 1.91229 -0.00001 0.00000 -0.00011 -0.00011 1.91218 A48 1.91792 0.00000 0.00000 0.00001 0.00001 1.91794 A49 1.91218 -0.00001 0.00000 0.00005 0.00005 1.91223 A50 1.93003 0.00000 0.00000 0.00005 0.00005 1.93007 D1 -1.15251 0.00000 0.00000 0.00011 0.00011 -1.15240 D2 -2.98727 0.00000 0.00000 0.00000 0.00000 -2.98727 D3 0.58117 0.00000 0.00000 -0.00011 -0.00011 0.58106 D4 1.73961 0.00000 0.00000 -0.00003 -0.00003 1.73958 D5 -0.09516 0.00000 0.00000 -0.00013 -0.00013 -0.09529 D6 -2.80990 0.00000 0.00000 -0.00024 -0.00024 -2.81014 D7 0.00037 0.00000 0.00000 -0.00035 -0.00035 0.00003 D8 2.89329 0.00000 0.00000 -0.00028 -0.00028 2.89301 D9 -2.89269 0.00000 0.00000 -0.00021 -0.00021 -2.89291 D10 0.00022 0.00000 0.00000 -0.00014 -0.00014 0.00008 D11 -3.04057 0.00000 0.00000 0.00054 0.00054 -3.04003 D12 0.99574 0.00000 0.00000 0.00061 0.00061 0.99635 D13 -1.00224 0.00000 0.00000 0.00065 0.00065 -1.00159 D14 -0.92636 0.00000 0.00000 0.00048 0.00048 -0.92588 D15 3.10995 0.00000 0.00000 0.00056 0.00056 3.11051 D16 1.11197 0.00000 0.00000 0.00059 0.00059 1.11256 D17 1.11918 0.00000 0.00000 0.00043 0.00043 1.11960 D18 -1.12770 0.00000 0.00000 0.00050 0.00050 -1.12720 D19 -3.12568 0.00000 0.00000 0.00054 0.00054 -3.12514 D20 -0.55182 0.00000 0.00000 0.00097 0.00097 -0.55085 D21 -2.72684 0.00000 0.00000 0.00103 0.00103 -2.72581 D22 1.55664 0.00000 0.00000 0.00106 0.00106 1.55770 D23 1.21248 0.00000 0.00000 0.00072 0.00072 1.21320 D24 -0.96254 0.00000 0.00000 0.00078 0.00078 -0.96176 D25 -2.96225 0.00000 0.00000 0.00081 0.00081 -2.96144 D26 3.00423 0.00000 0.00000 0.00086 0.00086 3.00509 D27 0.82921 0.00000 0.00000 0.00092 0.00092 0.83013 D28 -1.17050 0.00000 0.00000 0.00095 0.00095 -1.16954 D29 1.15206 0.00000 0.00000 0.00022 0.00022 1.15228 D30 -1.73991 0.00000 0.00000 0.00015 0.00015 -1.73976 D31 2.98708 0.00000 0.00000 0.00011 0.00011 2.98719 D32 0.09510 0.00000 0.00000 0.00004 0.00004 0.09514 D33 -0.58083 0.00000 0.00000 -0.00001 -0.00001 -0.58084 D34 2.81038 0.00000 0.00000 -0.00008 -0.00008 2.81030 D35 -0.99719 0.00000 0.00000 0.00053 0.00053 -0.99666 D36 3.03928 0.00000 0.00000 0.00042 0.00042 3.03970 D37 1.00094 0.00000 0.00000 0.00034 0.00034 1.00128 D38 -3.11135 0.00000 0.00000 0.00053 0.00053 -3.11082 D39 0.92512 0.00000 0.00000 0.00043 0.00043 0.92555 D40 -1.11321 0.00000 0.00000 0.00034 0.00034 -1.11287 D41 1.12646 0.00000 0.00000 0.00048 0.00048 1.12693 D42 -1.12026 0.00000 0.00000 0.00037 0.00037 -1.11989 D43 3.12460 0.00000 0.00000 0.00028 0.00028 3.12488 D44 2.72413 0.00000 0.00000 0.00090 0.00090 2.72503 D45 -1.55941 0.00000 0.00000 0.00090 0.00090 -1.55851 D46 0.54920 0.00000 0.00000 0.00088 0.00088 0.55008 D47 0.96049 0.00000 0.00000 0.00079 0.00079 0.96128 D48 2.96013 0.00000 0.00000 0.00079 0.00079 2.96093 D49 -1.21444 0.00000 0.00000 0.00077 0.00077 -1.21367 D50 -0.83139 0.00000 0.00000 0.00078 0.00078 -0.83061 D51 1.16825 0.00000 0.00000 0.00078 0.00078 1.16904 D52 -3.00632 0.00000 0.00000 0.00076 0.00076 -3.00556 D53 0.00085 0.00000 0.00000 -0.00067 -0.00067 0.00018 D54 1.77314 0.00000 0.00000 -0.00033 -0.00033 1.77280 D55 -1.91757 0.00001 0.00000 -0.00023 -0.00023 -1.91780 D56 -1.77213 -0.00001 0.00000 -0.00070 -0.00070 -1.77283 D57 0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00021 D58 2.59263 0.00000 0.00000 -0.00026 -0.00026 2.59237 D59 1.91880 -0.00001 0.00000 -0.00073 -0.00073 1.91807 D60 -2.59210 -0.00001 0.00000 -0.00040 -0.00040 -2.59250 D61 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00008 D62 2.16004 0.00000 0.00000 0.00083 0.00083 2.16087 D63 -2.47236 0.00000 0.00000 0.00091 0.00091 -2.47145 D64 0.18647 0.00000 0.00000 0.00088 0.00088 0.18734 D65 -2.16064 0.00000 0.00000 -0.00027 -0.00027 -2.16091 D66 -0.18705 0.00000 0.00000 -0.00043 -0.00043 -0.18748 D67 2.47196 0.00000 0.00000 -0.00036 -0.00036 2.47161 D68 0.00173 0.00000 0.00000 -0.00125 -0.00125 0.00049 D69 2.16917 0.00000 0.00000 -0.00135 -0.00135 2.16782 D70 -2.09543 0.00000 0.00000 -0.00137 -0.00137 -2.09680 D71 -2.16552 0.00000 0.00000 -0.00129 -0.00129 -2.16681 D72 0.00192 0.00000 0.00000 -0.00139 -0.00139 0.00052 D73 2.02050 0.00000 0.00000 -0.00141 -0.00141 2.01909 D74 2.09916 0.00000 0.00000 -0.00132 -0.00132 2.09784 D75 -2.01659 0.00000 0.00000 -0.00142 -0.00142 -2.01801 D76 0.00200 0.00000 0.00000 -0.00144 -0.00144 0.00056 D77 -0.30065 -0.00001 0.00000 -0.00116 -0.00116 -0.30181 D78 1.78399 0.00000 0.00000 -0.00114 -0.00114 1.78285 D79 -2.37527 0.00000 0.00000 -0.00114 -0.00114 -2.37641 D80 0.30088 0.00001 0.00000 0.00098 0.00098 0.30187 D81 -1.78377 0.00000 0.00000 0.00096 0.00096 -1.78281 D82 2.37557 0.00000 0.00000 0.00087 0.00087 2.37644 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002584 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-3.405986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785112 0.878652 0.076621 2 6 0 -3.462694 0.217984 -1.094544 3 6 0 -3.462195 2.950771 -1.094404 4 6 0 -3.784834 2.290092 0.076680 5 1 0 -4.251997 0.339090 0.896759 6 1 0 -4.251440 2.829771 0.896901 7 6 0 -5.286967 0.892850 -2.323647 8 1 0 -4.959098 0.238445 -3.119698 9 6 0 -5.287007 2.276248 -2.323526 10 1 0 -4.959044 2.930923 -3.119307 11 1 0 -3.599441 4.029738 -1.146881 12 1 0 -3.600281 -0.860936 -1.147109 13 6 0 -2.454755 2.363076 -2.060722 14 1 0 -2.626348 2.755899 -3.071938 15 1 0 -1.457354 2.724157 -1.774355 16 6 0 -2.454770 0.805409 -2.060525 17 1 0 -2.625842 0.412347 -3.071732 18 1 0 -1.457535 0.444384 -1.773512 19 8 0 -6.350820 0.440408 -1.546721 20 8 0 -6.350815 2.728477 -1.546436 21 6 0 -7.149157 1.584442 -1.278791 22 1 0 -8.037822 1.584547 -1.934734 23 1 0 -7.447773 1.584291 -0.226786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401926 2.732787 0.000000 4 C 1.411441 2.401910 1.382761 0.000000 5 H 1.087076 2.145449 3.377779 2.167298 0.000000 6 H 2.167300 3.377782 2.145424 1.087078 2.490681 7 C 2.831440 2.300893 3.012618 3.157571 3.427656 8 H 3.464760 2.518113 3.701249 3.975548 4.079467 9 C 3.157478 3.012468 2.301230 2.831555 3.897956 10 H 3.975411 3.701185 2.518171 3.464645 4.831801 11 H 3.385377 3.814566 1.088927 2.134910 4.268861 12 H 2.134910 1.088927 3.814571 3.385365 2.458087 13 C 2.922601 2.559465 1.514626 2.518516 4.009151 14 H 3.844505 3.324241 2.155750 3.387161 4.922831 15 H 3.500065 3.280920 2.129102 3.005313 4.542403 16 C 2.518445 1.514629 2.559467 2.922499 3.491849 17 H 3.387252 2.155777 3.324592 3.844696 4.289367 18 H 3.004862 2.129065 3.280522 3.499453 3.866582 19 O 3.067598 2.931758 3.853656 3.555425 3.222719 20 O 3.555137 3.853313 2.932212 3.067726 4.010412 21 C 3.694872 3.935882 3.936311 3.695121 3.831117 22 H 4.757034 4.848217 4.848616 4.757256 4.888863 23 H 3.742334 4.301238 4.301727 3.742642 3.609136 6 7 8 9 10 6 H 0.000000 7 C 3.898193 0.000000 8 H 4.832062 1.081407 0.000000 9 C 3.427818 1.383398 2.212251 0.000000 10 H 4.079322 2.212318 2.692478 1.081400 0.000000 11 H 2.458063 3.751345 4.484928 2.703164 2.635599 12 H 4.268876 2.702760 2.635551 3.751123 4.484863 13 C 3.491907 3.201892 3.450684 2.845743 2.777502 14 H 4.289297 3.333134 3.432431 2.805226 2.339732 15 H 3.866999 4.280343 4.500103 3.894670 3.756792 16 C 4.009045 2.845737 2.777581 3.202203 3.451119 17 H 4.923064 2.805727 2.340220 3.334028 3.433558 18 H 4.541705 3.894653 3.757070 4.280549 4.500513 19 O 4.010953 1.392875 2.109961 2.259521 3.257719 20 O 3.222969 2.259504 3.257651 1.392862 2.109961 21 C 3.831612 2.244499 3.161804 2.244475 3.161820 22 H 4.889318 2.863023 3.562958 2.862969 3.562978 23 H 3.609770 3.089336 4.046448 3.089341 4.046463 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218823 3.541352 0.000000 14 H 2.505079 4.211296 1.098323 0.000000 15 H 2.585886 4.223561 1.098724 1.746791 0.000000 16 C 3.541373 2.218836 1.557667 2.203817 2.181358 17 H 4.211706 2.504987 2.203805 2.343552 2.897070 18 H 4.223174 2.586040 2.181357 2.897437 2.279773 19 O 4.540182 3.068982 4.374948 4.643219 5.404936 20 O 3.069687 4.539690 3.946807 4.024868 4.898767 21 C 4.312465 4.311813 4.822354 5.004347 5.825904 22 H 5.128245 5.127622 5.638494 5.652375 6.680343 23 H 4.651499 4.650733 5.375876 5.719588 6.291215 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098724 1.746810 0.000000 19 O 3.946699 4.025160 4.898540 0.000000 20 O 4.375117 4.643965 5.404890 2.288070 0.000000 21 C 4.822372 5.004880 5.825723 1.420543 1.420493 22 H 5.638559 5.652995 6.680280 2.074990 2.074933 23 H 5.375810 5.719982 6.290842 2.062523 2.062512 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093565 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813610 0.705534 1.466825 2 6 0 -1.102651 1.366359 0.287068 3 6 0 -1.103109 -1.366427 0.286818 4 6 0 -0.813866 -0.705907 1.466682 5 1 0 -0.370211 1.244988 2.299965 6 1 0 -0.370731 -1.245693 2.299749 7 6 0 0.755799 0.691686 -0.889829 8 1 0 0.450658 1.346196 -1.694779 9 6 0 0.755859 -0.691712 -0.889897 10 1 0 0.450637 -1.346281 -1.694761 11 1 0 -0.964410 -2.445386 0.238111 12 1 0 -0.963645 2.445288 0.238580 13 6 0 -2.082712 -0.778613 -0.707638 14 1 0 -1.882466 -1.171294 -1.713628 15 1 0 -3.087837 -1.139745 -0.449759 16 6 0 -2.082729 0.779055 -0.707226 17 1 0 -1.883018 1.172258 -1.713114 18 1 0 -3.087718 1.140028 -0.448597 19 8 0 1.797154 1.144035 -0.082944 20 8 0 1.797178 -1.144035 -0.082974 21 6 0 2.587580 -0.000027 0.207391 22 1 0 3.494513 -0.000030 -0.423052 23 1 0 2.856201 -0.000017 1.267451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534395 0.9990430 0.9274192 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 649.1450100065 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000024 -0.000038 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 -0.000002854 0.000000908 -0.000002462 2 6 0.000003704 -0.000002845 0.000003350 3 6 0.000000635 0.000001560 -0.000000656 4 6 0.000000154 -0.000000911 -0.000000890 5 1 0.000002088 -0.000000192 0.000000435 6 1 0.000001333 -0.000000254 -0.000000063 7 6 -0.000001184 0.000001813 -0.000004346 8 1 0.000001543 -0.000001302 0.000002235 9 6 -0.000007126 -0.000002465 0.000003713 10 1 -0.000001973 -0.000001290 -0.000000421 11 1 -0.000000177 0.000000070 0.000000977 12 1 0.000000096 -0.000000106 0.000000153 13 6 0.000000515 -0.000002010 -0.000002021 14 1 -0.000000473 -0.000000680 -0.000001459 15 1 0.000000022 -0.000001054 -0.000000533 16 6 -0.000000326 0.000003616 -0.000001891 17 1 -0.000001696 0.000000958 -0.000001259 18 1 0.000000219 0.000000734 -0.000001855 19 8 -0.000010407 0.000011808 0.000000032 20 8 0.000012520 0.000012668 -0.000000224 21 6 0.000003915 -0.000020156 0.000001802 22 1 -0.000001361 -0.000002742 0.000003180 23 1 0.000000835 0.000001872 0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020156 RMS 0.000004216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012881 RMS 0.000001758 Search for a saddle point. Step number 14 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 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00046 0.00261 0.00320 0.00487 Eigenvalues --- 0.01345 0.01447 0.01496 0.01608 0.02300 Eigenvalues --- 0.02410 0.02531 0.02791 0.03190 0.03548 Eigenvalues --- 0.03629 0.04080 0.04360 0.04641 0.05132 Eigenvalues --- 0.05190 0.05468 0.06553 0.07201 0.07466 Eigenvalues --- 0.07504 0.07951 0.08524 0.09101 0.09522 Eigenvalues --- 0.09563 0.10270 0.10657 0.10990 0.11806 Eigenvalues --- 0.11868 0.12656 0.14570 0.18601 0.18922 Eigenvalues --- 0.23114 0.25495 0.25818 0.25893 0.28664 Eigenvalues --- 0.29224 0.29885 0.30413 0.31512 0.31888 Eigenvalues --- 0.31917 0.32782 0.33998 0.35268 0.35270 Eigenvalues --- 0.35974 0.36065 0.37738 0.38792 0.39206 Eigenvalues --- 0.41553 0.41575 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56402 0.55999 -0.17491 0.17421 0.15129 D63 R13 D33 D3 D46 1 -0.15036 -0.12259 0.11788 -0.11768 -0.11206 RFO step: Lambda0=1.892032087D-10 Lambda=-1.34212205D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030959 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61305 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34806 0.00000 0.00000 0.00057 0.00057 4.34863 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61304 0.00000 0.00000 0.00003 0.00003 2.61307 R8 4.34869 0.00000 0.00000 -0.00062 -0.00062 4.34808 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63215 0.00000 0.00000 -0.00004 -0.00004 2.63212 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94356 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68444 -0.00001 0.00000 -0.00010 -0.00010 2.68434 R23 2.68434 0.00001 0.00000 0.00010 0.00010 2.68445 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 A2 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09667 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69858 0.00000 0.00000 -0.00014 -0.00014 1.69844 A5 2.07695 0.00000 0.00000 0.00001 0.00001 2.07697 A6 2.10602 0.00000 0.00000 0.00010 0.00010 2.10611 A7 1.73620 0.00000 0.00000 0.00008 0.00008 1.73627 A8 1.64403 0.00000 0.00000 -0.00020 -0.00020 1.64383 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69842 0.00000 0.00000 0.00015 0.00015 1.69857 A11 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07694 A12 2.10613 0.00000 0.00000 -0.00011 -0.00011 2.10602 A13 1.73630 0.00000 0.00000 -0.00007 -0.00007 1.73623 A14 1.64381 0.00000 0.00000 0.00021 0.00021 1.64402 A15 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A16 2.06895 0.00000 0.00000 -0.00003 -0.00003 2.06892 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00003 0.00003 2.09669 A19 1.54615 0.00000 0.00000 -0.00024 -0.00024 1.54590 A20 1.86845 0.00000 0.00000 -0.00014 -0.00014 1.86832 A21 1.78476 0.00000 0.00000 0.00014 0.00014 1.78490 A22 2.22083 0.00000 0.00000 0.00013 0.00013 2.22096 A23 2.03264 0.00000 0.00000 0.00002 0.00002 2.03266 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A25 1.86830 0.00000 0.00000 0.00014 0.00014 1.86844 A26 1.54590 0.00000 0.00000 0.00024 0.00024 1.54614 A27 1.78491 0.00000 0.00000 -0.00011 -0.00011 1.78480 A28 2.22097 0.00000 0.00000 -0.00014 -0.00014 2.22083 A29 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A30 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A31 1.92272 0.00000 0.00000 0.00004 0.00004 1.92275 A32 1.88599 0.00000 0.00000 -0.00005 -0.00005 1.88595 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83822 0.00000 0.00000 0.00004 0.00004 1.83826 A35 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93666 A36 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92272 A39 1.88594 0.00000 0.00000 0.00005 0.00005 1.88599 A40 1.93667 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 -0.00003 -0.00003 1.83823 A43 1.84715 0.00000 0.00000 0.00006 0.00006 1.84720 A44 1.84718 0.00000 0.00000 -0.00001 -0.00001 1.84717 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A47 1.91218 0.00000 0.00000 0.00005 0.00005 1.91223 A48 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A49 1.91223 0.00000 0.00000 -0.00005 -0.00005 1.91218 A50 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 D1 -1.15240 0.00000 0.00000 0.00010 0.00010 -1.15230 D2 -2.98727 0.00000 0.00000 0.00009 0.00009 -2.98719 D3 0.58106 0.00000 0.00000 -0.00020 -0.00020 0.58086 D4 1.73958 0.00000 0.00000 0.00020 0.00020 1.73978 D5 -0.09529 0.00000 0.00000 0.00019 0.00019 -0.09510 D6 -2.81014 0.00000 0.00000 -0.00010 -0.00010 -2.81024 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.89301 0.00000 0.00000 -0.00004 -0.00004 2.89298 D9 -2.89291 0.00000 0.00000 -0.00011 -0.00011 -2.89301 D10 0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00005 D11 -3.04003 0.00000 0.00000 0.00026 0.00026 -3.03977 D12 0.99635 0.00000 0.00000 0.00024 0.00024 0.99660 D13 -1.00159 0.00000 0.00000 0.00024 0.00024 -1.00136 D14 -0.92588 0.00000 0.00000 0.00026 0.00026 -0.92562 D15 3.11051 0.00000 0.00000 0.00024 0.00024 3.11075 D16 1.11256 0.00000 0.00000 0.00024 0.00024 1.11280 D17 1.11960 0.00000 0.00000 0.00023 0.00023 1.11983 D18 -1.12720 0.00000 0.00000 0.00021 0.00021 -1.12699 D19 -3.12514 0.00000 0.00000 0.00020 0.00020 -3.12494 D20 -0.55085 0.00000 0.00000 0.00066 0.00066 -0.55019 D21 -2.72581 0.00000 0.00000 0.00067 0.00067 -2.72514 D22 1.55770 0.00000 0.00000 0.00069 0.00069 1.55839 D23 1.21320 0.00000 0.00000 0.00039 0.00039 1.21359 D24 -0.96176 0.00000 0.00000 0.00040 0.00040 -0.96136 D25 -2.96144 0.00000 0.00000 0.00042 0.00042 -2.96101 D26 3.00509 0.00000 0.00000 0.00038 0.00038 3.00547 D27 0.83013 0.00000 0.00000 0.00039 0.00039 0.83052 D28 -1.16954 0.00000 0.00000 0.00041 0.00041 -1.16913 D29 1.15228 0.00000 0.00000 0.00009 0.00009 1.15237 D30 -1.73976 0.00000 0.00000 0.00012 0.00012 -1.73964 D31 2.98719 0.00000 0.00000 0.00009 0.00009 2.98728 D32 0.09514 0.00000 0.00000 0.00012 0.00012 0.09526 D33 -0.58084 0.00000 0.00000 -0.00023 -0.00023 -0.58107 D34 2.81030 0.00000 0.00000 -0.00020 -0.00020 2.81010 D35 -0.99666 0.00000 0.00000 0.00025 0.00025 -0.99641 D36 3.03970 0.00000 0.00000 0.00028 0.00028 3.03998 D37 1.00128 0.00000 0.00000 0.00027 0.00027 1.00155 D38 -3.11082 0.00000 0.00000 0.00025 0.00025 -3.11056 D39 0.92555 0.00000 0.00000 0.00028 0.00028 0.92583 D40 -1.11287 0.00000 0.00000 0.00027 0.00027 -1.11260 D41 1.12693 0.00000 0.00000 0.00020 0.00020 1.12714 D42 -1.11989 0.00000 0.00000 0.00023 0.00023 -1.11966 D43 3.12488 0.00000 0.00000 0.00022 0.00022 3.12510 D44 2.72503 0.00000 0.00000 0.00069 0.00069 2.72572 D45 -1.55851 0.00000 0.00000 0.00073 0.00073 -1.55778 D46 0.55008 0.00000 0.00000 0.00069 0.00069 0.55077 D47 0.96128 0.00000 0.00000 0.00041 0.00041 0.96169 D48 2.96093 0.00000 0.00000 0.00044 0.00044 2.96137 D49 -1.21367 0.00000 0.00000 0.00040 0.00040 -1.21327 D50 -0.83061 0.00000 0.00000 0.00037 0.00037 -0.83024 D51 1.16904 0.00000 0.00000 0.00041 0.00041 1.16944 D52 -3.00556 0.00000 0.00000 0.00037 0.00037 -3.00519 D53 0.00018 0.00000 0.00000 -0.00029 -0.00029 -0.00011 D54 1.77280 0.00000 0.00000 0.00008 0.00008 1.77288 D55 -1.91780 0.00000 0.00000 -0.00023 -0.00023 -1.91804 D56 -1.77283 0.00000 0.00000 0.00009 0.00009 -1.77274 D57 -0.00021 0.00000 0.00000 0.00046 0.00046 0.00025 D58 2.59237 0.00000 0.00000 0.00015 0.00015 2.59252 D59 1.91807 0.00000 0.00000 -0.00020 -0.00020 1.91787 D60 -2.59250 0.00000 0.00000 0.00017 0.00017 -2.59233 D61 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D62 2.16087 0.00000 0.00000 -0.00010 -0.00010 2.16077 D63 -2.47145 0.00000 0.00000 -0.00030 -0.00030 -2.47175 D64 0.18734 0.00000 0.00000 -0.00001 -0.00001 0.18734 D65 -2.16091 0.00000 0.00000 0.00014 0.00014 -2.16077 D66 -0.18748 0.00000 0.00000 0.00025 0.00025 -0.18723 D67 2.47161 0.00000 0.00000 -0.00006 -0.00006 2.47154 D68 0.00049 0.00000 0.00000 -0.00084 -0.00084 -0.00035 D69 2.16782 0.00000 0.00000 -0.00087 -0.00087 2.16695 D70 -2.09680 0.00000 0.00000 -0.00090 -0.00090 -2.09770 D71 -2.16681 0.00000 0.00000 -0.00087 -0.00087 -2.16768 D72 0.00052 0.00000 0.00000 -0.00090 -0.00090 -0.00038 D73 2.01909 0.00000 0.00000 -0.00093 -0.00093 2.01815 D74 2.09784 0.00000 0.00000 -0.00090 -0.00090 2.09694 D75 -2.01801 0.00000 0.00000 -0.00094 -0.00094 -2.01894 D76 0.00056 0.00000 0.00000 -0.00097 -0.00097 -0.00041 D77 -0.30181 0.00000 0.00000 0.00016 0.00016 -0.30165 D78 1.78285 0.00000 0.00000 0.00019 0.00019 1.78304 D79 -2.37641 0.00000 0.00000 0.00018 0.00018 -2.37623 D80 0.30187 0.00000 0.00000 -0.00026 -0.00026 0.30161 D81 -1.78281 0.00000 0.00000 -0.00026 -0.00026 -1.78307 D82 2.37644 0.00000 0.00000 -0.00022 -0.00022 2.37622 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-6.615947D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5401 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1316 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7617 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3213 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6659 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4767 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1962 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9486 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3124 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0015 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6726 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1832 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9477 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5423 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1301 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5877 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0546 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2591 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2443 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4619 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9507 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0459 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5735 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2679 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.252 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9503 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4634 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1636 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0595 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8255 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3224 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9635 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1845 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8252 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1658 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0565 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1845 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3244 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8337 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8355 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2909 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8907 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5599 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5625 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5851 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0278 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1582 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2923 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6708 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4597 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0091 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7574 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7513 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0046 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.181 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0867 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3871 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0489 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2188 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.745 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1486 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5837 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0575 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5616 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1774 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2495 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5111 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1048 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6779 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1791 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5632 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0099 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0209 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6811 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1532 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4512 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2797 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0183 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1046 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1621 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3692 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2367 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0299 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7629 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5686 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1647 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0424 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1327 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2961 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5173 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0774 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6486 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.538 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5904 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9808 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2058 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0106 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5741 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.882 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5756 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0121 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5318 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8974 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5391 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8089 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6036 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7339 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8111 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.742 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6127 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0279 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.207 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1377 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1492 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0299 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6852 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1974 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6234 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0319 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2925 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1496 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1584 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2956 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1472 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785112 0.878652 0.076621 2 6 0 -3.462694 0.217984 -1.094544 3 6 0 -3.462195 2.950771 -1.094404 4 6 0 -3.784834 2.290092 0.076680 5 1 0 -4.251997 0.339090 0.896759 6 1 0 -4.251440 2.829771 0.896901 7 6 0 -5.286967 0.892850 -2.323647 8 1 0 -4.959098 0.238445 -3.119698 9 6 0 -5.287007 2.276248 -2.323526 10 1 0 -4.959044 2.930923 -3.119307 11 1 0 -3.599441 4.029738 -1.146881 12 1 0 -3.600281 -0.860936 -1.147109 13 6 0 -2.454755 2.363076 -2.060722 14 1 0 -2.626348 2.755899 -3.071938 15 1 0 -1.457354 2.724157 -1.774355 16 6 0 -2.454770 0.805409 -2.060525 17 1 0 -2.625842 0.412347 -3.071732 18 1 0 -1.457535 0.444384 -1.773512 19 8 0 -6.350820 0.440408 -1.546721 20 8 0 -6.350815 2.728477 -1.546436 21 6 0 -7.149157 1.584442 -1.278791 22 1 0 -8.037822 1.584547 -1.934734 23 1 0 -7.447773 1.584291 -0.226786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401926 2.732787 0.000000 4 C 1.411441 2.401910 1.382761 0.000000 5 H 1.087076 2.145449 3.377779 2.167298 0.000000 6 H 2.167300 3.377782 2.145424 1.087078 2.490681 7 C 2.831440 2.300893 3.012618 3.157571 3.427656 8 H 3.464760 2.518113 3.701249 3.975548 4.079467 9 C 3.157478 3.012468 2.301230 2.831555 3.897956 10 H 3.975411 3.701185 2.518171 3.464645 4.831801 11 H 3.385377 3.814566 1.088927 2.134910 4.268861 12 H 2.134910 1.088927 3.814571 3.385365 2.458087 13 C 2.922601 2.559465 1.514626 2.518516 4.009151 14 H 3.844505 3.324241 2.155750 3.387161 4.922831 15 H 3.500065 3.280920 2.129102 3.005313 4.542403 16 C 2.518445 1.514629 2.559467 2.922499 3.491849 17 H 3.387252 2.155777 3.324592 3.844696 4.289367 18 H 3.004862 2.129065 3.280522 3.499453 3.866582 19 O 3.067598 2.931758 3.853656 3.555425 3.222719 20 O 3.555137 3.853313 2.932212 3.067726 4.010412 21 C 3.694872 3.935882 3.936311 3.695121 3.831117 22 H 4.757034 4.848217 4.848616 4.757256 4.888863 23 H 3.742334 4.301238 4.301727 3.742642 3.609136 6 7 8 9 10 6 H 0.000000 7 C 3.898193 0.000000 8 H 4.832062 1.081407 0.000000 9 C 3.427818 1.383398 2.212251 0.000000 10 H 4.079322 2.212318 2.692478 1.081400 0.000000 11 H 2.458063 3.751345 4.484928 2.703164 2.635599 12 H 4.268876 2.702760 2.635551 3.751123 4.484863 13 C 3.491907 3.201892 3.450684 2.845743 2.777502 14 H 4.289297 3.333134 3.432431 2.805226 2.339732 15 H 3.866999 4.280343 4.500103 3.894670 3.756792 16 C 4.009045 2.845737 2.777581 3.202203 3.451119 17 H 4.923064 2.805727 2.340220 3.334028 3.433558 18 H 4.541705 3.894653 3.757070 4.280549 4.500513 19 O 4.010953 1.392875 2.109961 2.259521 3.257719 20 O 3.222969 2.259504 3.257651 1.392862 2.109961 21 C 3.831612 2.244499 3.161804 2.244475 3.161820 22 H 4.889318 2.863023 3.562958 2.862969 3.562978 23 H 3.609770 3.089336 4.046448 3.089341 4.046463 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218823 3.541352 0.000000 14 H 2.505079 4.211296 1.098323 0.000000 15 H 2.585886 4.223561 1.098724 1.746791 0.000000 16 C 3.541373 2.218836 1.557667 2.203817 2.181358 17 H 4.211706 2.504987 2.203805 2.343552 2.897070 18 H 4.223174 2.586040 2.181357 2.897437 2.279773 19 O 4.540182 3.068982 4.374948 4.643219 5.404936 20 O 3.069687 4.539690 3.946807 4.024868 4.898767 21 C 4.312465 4.311813 4.822354 5.004347 5.825904 22 H 5.128245 5.127622 5.638494 5.652375 6.680343 23 H 4.651499 4.650733 5.375876 5.719588 6.291215 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098724 1.746810 0.000000 19 O 3.946699 4.025160 4.898540 0.000000 20 O 4.375117 4.643965 5.404890 2.288070 0.000000 21 C 4.822372 5.004880 5.825723 1.420543 1.420493 22 H 5.638559 5.652995 6.680280 2.074990 2.074933 23 H 5.375810 5.719982 6.290842 2.062523 2.062512 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093565 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813610 0.705534 1.466825 2 6 0 -1.102651 1.366359 0.287068 3 6 0 -1.103109 -1.366427 0.286818 4 6 0 -0.813866 -0.705907 1.466682 5 1 0 -0.370211 1.244988 2.299965 6 1 0 -0.370731 -1.245693 2.299749 7 6 0 0.755799 0.691686 -0.889829 8 1 0 0.450658 1.346196 -1.694779 9 6 0 0.755859 -0.691712 -0.889897 10 1 0 0.450637 -1.346281 -1.694761 11 1 0 -0.964410 -2.445386 0.238111 12 1 0 -0.963645 2.445288 0.238580 13 6 0 -2.082712 -0.778613 -0.707638 14 1 0 -1.882466 -1.171294 -1.713628 15 1 0 -3.087837 -1.139745 -0.449759 16 6 0 -2.082729 0.779055 -0.707226 17 1 0 -1.883018 1.172258 -1.713114 18 1 0 -3.087718 1.140028 -0.448597 19 8 0 1.797154 1.144035 -0.082944 20 8 0 1.797178 -1.144035 -0.082974 21 6 0 2.587580 -0.000027 0.207391 22 1 0 3.494513 -0.000030 -0.423052 23 1 0 2.856201 -0.000017 1.267451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534395 0.9990430 0.9274192 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07615 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41502 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56392 1.58414 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67980 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80346 2.88870 2.89678 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 3 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00072 -0.00065 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0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01217 -0.00008 0.00063 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00066 -0.00045 -0.00420 0.00001 189 2S -0.00661 0.00501 -0.00346 -0.01725 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 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0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 189 2S 0.02206 0.00352 0.00000 0.03578 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12519 0.21158 188 23 H 1S -0.00071 -0.01251 0.22384 189 2S -0.01130 -0.04312 0.11187 0.15545 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72574 20 2PZ 0.69716 21 3S 0.58680 22 3PX 0.33967 23 3PY 0.24545 24 3PZ 0.24619 25 4XX -0.01606 26 4YY 0.01165 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60223 34 2PY 0.72574 35 2PZ 0.69720 36 3S 0.58676 37 3PX 0.33977 38 3PY 0.24540 39 3PZ 0.24614 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60694 49 2PY 0.74878 50 2PZ 0.72130 51 3S 0.49774 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70367 67 2PX 0.60645 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48908 71 3PX 0.27375 72 3PY 0.17608 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31108 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75458 86 2PZ 0.64390 87 3S 0.48906 88 3PX 0.27376 89 3PY 0.17607 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71023 108 3S 0.58577 109 3PX 0.31163 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00751 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71025 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30474 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33923 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96624 145 2PZ 1.04404 146 3S 1.01132 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60068 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90461 159 2PY 0.96626 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48631 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77485 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863786 0.567546 -0.040451 0.513829 0.366955 -0.050070 2 C 0.567546 4.996772 -0.023077 -0.040453 -0.049075 0.005863 3 C -0.040451 -0.023077 4.996703 0.567597 0.005862 -0.049075 4 C 0.513829 -0.040453 0.567597 4.863673 -0.050067 0.366952 5 H 0.366955 -0.049075 0.005862 -0.050067 0.612025 -0.007056 6 H -0.050070 0.005863 -0.049075 0.366952 -0.007056 0.612032 7 C -0.014288 0.108681 -0.005095 -0.027127 0.000046 0.000247 8 H -0.000240 -0.025390 0.001566 0.001155 -0.000105 0.000012 9 C -0.027144 -0.005097 0.108652 -0.014266 0.000247 0.000047 10 H 0.001156 0.001566 -0.025380 -0.000243 0.000012 -0.000105 11 H 0.007058 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038391 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030122 -0.035086 0.371254 -0.024796 -0.000116 0.005622 14 H 0.000900 0.001627 -0.037714 0.003488 0.000016 -0.000185 15 H 0.001825 0.002208 -0.034289 -0.005802 -0.000002 -0.000064 16 C -0.024795 0.371227 -0.035095 -0.030113 0.005622 -0.000116 17 H 0.003491 -0.037703 0.001631 0.000899 -0.000185 0.000016 18 H -0.005810 -0.034292 0.002202 0.001829 -0.000064 -0.000002 19 O 0.001624 -0.020451 -0.000062 0.002492 0.000456 -0.000013 20 O 0.002497 -0.000064 -0.020431 0.001624 -0.000013 0.000454 21 C 0.002095 0.001063 0.001061 0.002092 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000222 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014288 -0.000240 -0.027144 0.001156 0.007058 -0.038391 2 C 0.108681 -0.025390 -0.005097 0.001566 0.000197 0.361729 3 C -0.005095 0.001566 0.108652 -0.025380 0.361728 0.000197 4 C -0.027127 0.001155 -0.014266 -0.000243 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925870 0.363409 0.511386 -0.045553 0.000944 -0.008929 8 H 0.363409 0.566970 -0.045552 -0.000241 -0.000045 0.000006 9 C 0.511386 -0.045552 4.925833 0.363409 -0.008921 0.000945 10 H -0.045553 -0.000241 0.363409 0.566945 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008921 0.000008 0.610158 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610151 13 C -0.008674 0.000176 -0.016318 -0.002069 -0.053195 0.005215 14 H 0.000464 -0.000511 -0.005292 0.007917 -0.001209 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016342 -0.002063 -0.008678 0.000178 0.005215 -0.053190 17 H -0.005284 0.007909 0.000463 -0.000510 -0.000165 -0.001214 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232639 -0.034868 -0.040900 0.002095 -0.000014 0.000695 20 O -0.040901 0.002095 0.232652 -0.034865 0.000694 -0.000014 21 C -0.062518 0.005511 -0.062517 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005086 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030122 0.000900 0.001825 -0.024795 0.003491 -0.005810 2 C -0.035086 0.001627 0.002208 0.371227 -0.037703 -0.034292 3 C 0.371254 -0.037714 -0.034289 -0.035095 0.001631 0.002202 4 C -0.024796 0.003488 -0.005802 -0.030113 0.000899 0.001829 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008674 0.000464 0.000388 -0.016342 -0.005284 0.002107 8 H 0.000176 -0.000511 0.000014 -0.002063 0.007909 -0.000275 9 C -0.016318 -0.005292 0.002106 -0.008678 0.000463 0.000388 10 H -0.002069 0.007917 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053195 -0.001209 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053190 -0.001214 -0.000541 13 C 5.075076 0.356905 0.368643 0.329146 -0.028745 -0.035153 14 H 0.356905 0.625262 -0.043454 -0.028742 -0.011486 0.004713 15 H 0.368643 -0.043454 0.601474 -0.035152 0.004709 -0.010679 16 C 0.329146 -0.028742 -0.035152 5.075085 0.356916 0.368643 17 H -0.028745 -0.011486 0.004709 0.356916 0.625228 -0.043446 18 H -0.035153 0.004713 -0.010679 0.368643 -0.043446 0.601467 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002497 0.002095 0.000173 -0.000026 2 C -0.020451 -0.000064 0.001063 -0.000104 0.000223 3 C -0.000062 -0.020431 0.001061 -0.000104 0.000222 4 C 0.002492 0.001624 0.002092 0.000173 -0.000026 5 H 0.000456 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000454 0.000109 0.000002 0.000087 7 C 0.232639 -0.040901 -0.062518 0.005054 0.005086 8 H -0.034868 0.002095 0.005511 0.000722 -0.000316 9 C -0.040900 0.232652 -0.062517 0.005053 0.005088 10 H 0.002095 -0.034865 0.005511 0.000722 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000171 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198915 -0.046025 0.265666 -0.050479 -0.034073 20 O -0.046025 8.198843 0.265679 -0.050484 -0.034072 21 C 0.265666 0.265679 4.653418 0.344918 0.370050 22 H -0.050479 -0.050484 0.344918 0.685976 -0.067634 23 H -0.034073 -0.034072 0.370050 -0.067634 0.603034 Mulliken charges: 1 1 C -0.101596 2 C -0.147911 3 C -0.147902 4 C -0.101579 5 H 0.123302 6 H 0.123302 7 C 0.078392 8 H 0.160061 9 C 0.078417 10 H 0.160071 11 H 0.124721 12 H 0.124731 13 C -0.278304 14 H 0.127343 15 H 0.149024 16 C -0.278289 17 H 0.127349 18 H 0.149032 19 O -0.478349 20 O -0.478320 21 C 0.207915 22 H 0.126004 23 H 0.152586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C -0.023181 3 C -0.023181 4 C 0.021723 7 C 0.238453 9 C 0.238488 13 C -0.001936 16 C -0.001908 19 O -0.478349 20 O -0.478320 21 C 0.486505 Electronic spatial extent (au): = 1485.1766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0002 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3028 ZZ= -62.1438 XY= -0.0001 XZ= 2.8234 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= -0.0001 XZ= 2.8234 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7732 YYY= -0.0015 ZZZ= -0.9010 XYY= -4.0794 XXY= -0.0009 XXZ= 0.4489 XZZ= 11.0204 YZZ= -0.0010 YYZ= -2.8065 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9116 YYYY= -453.5175 ZZZZ= -374.8159 XXXY= -0.0031 XXXZ= 18.8641 YYYX= 0.0029 YYYZ= -0.0003 ZZZX= 10.3963 ZZZY= -0.0040 XXYY= -281.2246 XXZZ= -255.2282 YYZZ= -134.5001 XXYZ= 0.0025 YYXZ= 1.1858 ZZXY= 0.0002 N-N= 6.491450100065D+02 E-N=-2.463397844877D+03 KE= 4.958692861467D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026277 2 O -19.168136 29.026343 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184999 15.891278 9 O -10.184983 15.885135 10 O -10.169179 15.876565 11 O -10.168690 15.886138 12 O -1.102111 2.290454 13 O -1.006401 2.783780 14 O -0.830584 1.393776 15 O -0.761094 1.732924 16 O -0.735993 1.473513 17 O -0.729961 1.511910 18 O -0.641461 1.871422 19 O -0.607844 1.695385 20 O -0.606735 1.506488 21 O -0.585295 1.405901 22 O -0.528806 1.344207 23 O -0.500672 1.235707 24 O -0.494694 0.988502 25 O -0.470844 1.372462 26 O -0.453090 1.129633 27 O -0.451444 1.558080 28 O -0.439885 1.455842 29 O -0.408474 1.373778 30 O -0.397520 1.222890 31 O -0.388482 1.335023 32 O -0.379524 1.738328 33 O -0.362688 1.577812 34 O -0.351212 2.029535 35 O -0.345822 1.372098 36 O -0.328484 2.079967 37 O -0.322521 1.475158 38 O -0.317248 1.376127 39 O -0.274648 1.485761 40 O -0.196484 1.364433 41 O -0.190525 1.731208 42 V -0.004622 1.485906 43 V 0.015428 1.609499 44 V 0.081002 0.915254 45 V 0.109308 1.687688 46 V 0.112676 1.183803 47 V 0.119658 0.934104 48 V 0.130576 1.027779 49 V 0.133830 1.168427 50 V 0.145674 1.769717 51 V 0.154505 1.476363 52 V 0.169648 1.340593 53 V 0.171646 1.166227 54 V 0.175195 1.480411 55 V 0.180017 1.673799 56 V 0.197233 1.280043 57 V 0.202999 1.210232 58 V 0.212518 2.247458 59 V 0.242897 1.377392 60 V 0.243183 1.426364 61 V 0.247892 1.298402 62 V 0.305767 1.659868 63 V 0.317432 1.461575 64 V 0.328663 1.784579 65 V 0.375847 2.420431 66 V 0.435524 1.974859 67 V 0.470783 1.836094 68 V 0.482680 1.849458 69 V 0.487323 1.723622 70 V 0.505739 1.943793 71 V 0.530411 2.088025 72 V 0.534110 2.109756 73 V 0.546826 2.682791 74 V 0.570173 2.010569 75 V 0.573646 2.105216 76 V 0.582492 1.893261 77 V 0.582918 2.332762 78 V 0.605967 2.037517 79 V 0.626453 1.941506 80 V 0.646684 2.544738 81 V 0.651715 2.585718 82 V 0.680280 2.396428 83 V 0.691764 2.207360 84 V 0.725479 2.420009 85 V 0.738150 2.502923 86 V 0.747071 2.102174 87 V 0.763055 2.595489 88 V 0.804860 2.689973 89 V 0.813008 2.493192 90 V 0.824746 2.636408 91 V 0.835673 2.550307 92 V 0.847827 2.544034 93 V 0.849115 2.717465 94 V 0.859135 2.467467 95 V 0.866606 2.758916 96 V 0.882318 2.477241 97 V 0.888053 2.763373 98 V 0.891083 2.716589 99 V 0.897256 2.421014 100 V 0.904022 2.640304 101 V 0.919494 2.645922 102 V 0.950564 2.581721 103 V 0.962271 2.723155 104 V 0.973374 2.502488 105 V 0.985596 2.702300 106 V 1.011335 2.626551 107 V 1.053433 2.444078 108 V 1.076147 2.863353 109 V 1.120398 2.670417 110 V 1.129685 2.448614 111 V 1.140315 2.491331 112 V 1.148124 2.912345 113 V 1.199604 2.731384 114 V 1.202989 2.410146 115 V 1.251526 2.442996 116 V 1.289961 2.615319 117 V 1.314300 3.087689 118 V 1.329336 2.513757 119 V 1.399904 2.550927 120 V 1.415021 2.593749 121 V 1.441385 2.613852 122 V 1.462967 2.614748 123 V 1.486721 2.665773 124 V 1.533132 2.751258 125 V 1.563918 2.815426 126 V 1.584143 2.784697 127 V 1.628983 2.826439 128 V 1.644048 2.794704 129 V 1.679804 2.874978 130 V 1.732448 2.883962 131 V 1.746844 2.873354 132 V 1.759792 3.108721 133 V 1.792185 3.008136 134 V 1.857991 3.081139 135 V 1.870872 3.167652 136 V 1.893836 3.375158 137 V 1.898626 3.265946 138 V 1.944164 3.272807 139 V 1.961287 3.454033 140 V 1.963139 3.440138 141 V 1.988867 3.731107 142 V 2.013193 3.677452 143 V 2.015463 3.676534 144 V 2.023231 3.500498 145 V 2.059295 3.569042 146 V 2.077823 3.498445 147 V 2.098787 3.469651 148 V 2.113553 3.535502 149 V 2.181182 3.674546 150 V 2.183671 3.631444 151 V 2.237858 3.551346 152 V 2.261898 3.625812 153 V 2.278280 3.581108 154 V 2.279635 3.533982 155 V 2.316288 3.724511 156 V 2.318619 3.591499 157 V 2.372404 3.754124 158 V 2.414594 3.847211 159 V 2.448609 3.809429 160 V 2.459892 3.794898 161 V 2.464055 3.874351 162 V 2.482322 3.840129 163 V 2.510888 4.035238 164 V 2.550376 3.953477 165 V 2.590767 4.382776 166 V 2.633655 4.414850 167 V 2.648751 4.252936 168 V 2.674125 4.230531 169 V 2.691909 4.389539 170 V 2.701523 4.314764 171 V 2.754779 4.306918 172 V 2.767545 4.287499 173 V 2.803458 4.638584 174 V 2.888701 4.501867 175 V 2.896777 4.660131 176 V 2.943395 4.756902 177 V 3.132758 4.935480 178 V 3.137583 4.878400 179 V 4.011831 10.923763 180 V 4.124340 10.774120 181 V 4.127729 10.127369 182 V 4.223106 10.317852 183 V 4.288378 10.231876 184 V 4.360763 10.435639 185 V 4.379904 10.329746 186 V 4.448622 10.394589 187 V 4.508999 10.502707 188 V 4.603252 10.567459 189 V 4.870956 11.529673 Total kinetic energy from orbitals= 4.958692861467D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C9H12O2|RWZ15|14-No v-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-3.7851118545,0.8786515006,0.076620595|C,-3.4626944129,0.2179837872 ,-1.0945437056|C,-3.4621951242,2.9507705939,-1.0944035895|C,-3.7848338 241,2.2900922605,0.0766797564|H,-4.2519971898,0.3390904758,0.896759139 7|H,-4.2514401502,2.8297713156,0.8969014953|C,-5.2869667065,0.89284986 6,-2.3236466333|H,-4.9590984807,0.2384452251,-3.1196980195|C,-5.287007 0851,2.2762483484,-2.3235255593|H,-4.9590443337,2.9309228262,-3.119307 3745|H,-3.5994413899,4.0297384888,-1.1468812433|H,-3.6002814716,-0.860 9359757,-1.1471086224|C,-2.4547554197,2.3630760965,-2.0607219196|H,-2. 6263482475,2.755899411,-3.0719384338|H,-1.4573539686,2.7241565252,-1.7 743552315|C,-2.4547697945,0.8054087677,-2.0605248341|H,-2.6258415994,0 .4123472982,-3.071732337|H,-1.4575346491,0.4443836116,-1.7735115431|O, -6.3508202476,0.4404077299,-1.5467208402|O,-6.3508145419,2.7284772986, -1.5464357464|C,-7.1491572513,1.5844420706,-1.278791144|H,-8.037821790 6,1.5845469059,-1.9347338741|H,-7.4477727165,1.5842907527,-0.226786335 ||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.949e-009|R MSF=4.216e-006|Dipole=0.0623142,0.0001343,-0.4249974|Quadrupole=0.4504 502,-1.71128,1.2608298,0.0001574,-2.1255566,-0.0003228|PG=C01 [X(C9H12 O2)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 30 minutes 46.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:40:33 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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7851118545,0.8786515006,0.076620595 C,0,-3.4626944129,0.2179837872,-1.0945437056 C,0,-3.4621951242,2.9507705939,-1.0944035895 C,0,-3.7848338241,2.2900922605,0.0766797564 H,0,-4.2519971898,0.3390904758,0.8967591397 H,0,-4.2514401502,2.8297713156,0.8969014953 C,0,-5.2869667065,0.892849866,-2.3236466333 H,0,-4.9590984807,0.2384452251,-3.1196980195 C,0,-5.2870070851,2.2762483484,-2.3235255593 H,0,-4.9590443337,2.9309228262,-3.1193073745 H,0,-3.5994413899,4.0297384888,-1.1468812433 H,0,-3.6002814716,-0.8609359757,-1.1471086224 C,0,-2.4547554197,2.3630760965,-2.0607219196 H,0,-2.6263482475,2.755899411,-3.0719384338 H,0,-1.4573539686,2.7241565252,-1.7743552315 C,0,-2.4547697945,0.8054087677,-2.0605248341 H,0,-2.6258415994,0.4123472982,-3.071732337 H,0,-1.4575346491,0.4443836116,-1.7735115431 O,0,-6.3508202476,0.4404077299,-1.5467208402 O,0,-6.3508145419,2.7284772986,-1.5464357464 C,0,-7.1491572513,1.5844420706,-1.278791144 H,0,-8.0378217906,1.5845469059,-1.9347338741 H,0,-7.4477727165,1.5842907527,-0.226786335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3009 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5401 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1316 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7617 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3213 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6659 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4767 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1962 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9486 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3124 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0015 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6726 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1832 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9477 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5423 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7619 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1301 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5877 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0546 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2591 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2443 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4619 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9507 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0459 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5735 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2679 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.252 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9503 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4634 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1636 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0595 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8255 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3224 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9635 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1845 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8252 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1658 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0565 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9627 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1845 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3244 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8337 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8355 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2909 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8907 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5599 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8896 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5625 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5851 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0278 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1582 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2923 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6708 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4597 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0091 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7574 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7513 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0046 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.181 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0867 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3871 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0489 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2188 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.745 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1486 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5837 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0575 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5616 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1774 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2495 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5111 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.1048 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6779 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1791 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5632 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.0099 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0209 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6811 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1532 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4512 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2797 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0183 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.1046 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1621 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3692 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2367 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0299 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7629 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5686 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1647 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0424 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1327 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2961 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5173 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0774 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6486 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.538 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5904 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9808 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.2058 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0106 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5741 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.882 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5756 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0121 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5318 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8974 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5391 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0048 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8089 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6036 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7339 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8111 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.742 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6127 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0279 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.207 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1377 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1492 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0299 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6852 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1974 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6234 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0319 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2925 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1496 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1584 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2956 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1472 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1598 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 -3.785112 0.878652 0.076621 2 6 0 -3.462694 0.217984 -1.094544 3 6 0 -3.462195 2.950771 -1.094404 4 6 0 -3.784834 2.290092 0.076680 5 1 0 -4.251997 0.339090 0.896759 6 1 0 -4.251440 2.829771 0.896901 7 6 0 -5.286967 0.892850 -2.323647 8 1 0 -4.959098 0.238445 -3.119698 9 6 0 -5.287007 2.276248 -2.323526 10 1 0 -4.959044 2.930923 -3.119307 11 1 0 -3.599441 4.029738 -1.146881 12 1 0 -3.600281 -0.860936 -1.147109 13 6 0 -2.454755 2.363076 -2.060722 14 1 0 -2.626348 2.755899 -3.071938 15 1 0 -1.457354 2.724157 -1.774355 16 6 0 -2.454770 0.805409 -2.060525 17 1 0 -2.625842 0.412347 -3.071732 18 1 0 -1.457535 0.444384 -1.773512 19 8 0 -6.350820 0.440408 -1.546721 20 8 0 -6.350815 2.728477 -1.546436 21 6 0 -7.149157 1.584442 -1.278791 22 1 0 -8.037822 1.584547 -1.934734 23 1 0 -7.447773 1.584291 -0.226786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401926 2.732787 0.000000 4 C 1.411441 2.401910 1.382761 0.000000 5 H 1.087076 2.145449 3.377779 2.167298 0.000000 6 H 2.167300 3.377782 2.145424 1.087078 2.490681 7 C 2.831440 2.300893 3.012618 3.157571 3.427656 8 H 3.464760 2.518113 3.701249 3.975548 4.079467 9 C 3.157478 3.012468 2.301230 2.831555 3.897956 10 H 3.975411 3.701185 2.518171 3.464645 4.831801 11 H 3.385377 3.814566 1.088927 2.134910 4.268861 12 H 2.134910 1.088927 3.814571 3.385365 2.458087 13 C 2.922601 2.559465 1.514626 2.518516 4.009151 14 H 3.844505 3.324241 2.155750 3.387161 4.922831 15 H 3.500065 3.280920 2.129102 3.005313 4.542403 16 C 2.518445 1.514629 2.559467 2.922499 3.491849 17 H 3.387252 2.155777 3.324592 3.844696 4.289367 18 H 3.004862 2.129065 3.280522 3.499453 3.866582 19 O 3.067598 2.931758 3.853656 3.555425 3.222719 20 O 3.555137 3.853313 2.932212 3.067726 4.010412 21 C 3.694872 3.935882 3.936311 3.695121 3.831117 22 H 4.757034 4.848217 4.848616 4.757256 4.888863 23 H 3.742334 4.301238 4.301727 3.742642 3.609136 6 7 8 9 10 6 H 0.000000 7 C 3.898193 0.000000 8 H 4.832062 1.081407 0.000000 9 C 3.427818 1.383398 2.212251 0.000000 10 H 4.079322 2.212318 2.692478 1.081400 0.000000 11 H 2.458063 3.751345 4.484928 2.703164 2.635599 12 H 4.268876 2.702760 2.635551 3.751123 4.484863 13 C 3.491907 3.201892 3.450684 2.845743 2.777502 14 H 4.289297 3.333134 3.432431 2.805226 2.339732 15 H 3.866999 4.280343 4.500103 3.894670 3.756792 16 C 4.009045 2.845737 2.777581 3.202203 3.451119 17 H 4.923064 2.805727 2.340220 3.334028 3.433558 18 H 4.541705 3.894653 3.757070 4.280549 4.500513 19 O 4.010953 1.392875 2.109961 2.259521 3.257719 20 O 3.222969 2.259504 3.257651 1.392862 2.109961 21 C 3.831612 2.244499 3.161804 2.244475 3.161820 22 H 4.889318 2.863023 3.562958 2.862969 3.562978 23 H 3.609770 3.089336 4.046448 3.089341 4.046463 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218823 3.541352 0.000000 14 H 2.505079 4.211296 1.098323 0.000000 15 H 2.585886 4.223561 1.098724 1.746791 0.000000 16 C 3.541373 2.218836 1.557667 2.203817 2.181358 17 H 4.211706 2.504987 2.203805 2.343552 2.897070 18 H 4.223174 2.586040 2.181357 2.897437 2.279773 19 O 4.540182 3.068982 4.374948 4.643219 5.404936 20 O 3.069687 4.539690 3.946807 4.024868 4.898767 21 C 4.312465 4.311813 4.822354 5.004347 5.825904 22 H 5.128245 5.127622 5.638494 5.652375 6.680343 23 H 4.651499 4.650733 5.375876 5.719588 6.291215 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098724 1.746810 0.000000 19 O 3.946699 4.025160 4.898540 0.000000 20 O 4.375117 4.643965 5.404890 2.288070 0.000000 21 C 4.822372 5.004880 5.825723 1.420543 1.420493 22 H 5.638559 5.652995 6.680280 2.074990 2.074933 23 H 5.375810 5.719982 6.290842 2.062523 2.062512 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.093565 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813610 0.705534 1.466825 2 6 0 -1.102651 1.366359 0.287068 3 6 0 -1.103109 -1.366427 0.286818 4 6 0 -0.813866 -0.705907 1.466682 5 1 0 -0.370211 1.244988 2.299965 6 1 0 -0.370731 -1.245693 2.299749 7 6 0 0.755799 0.691686 -0.889829 8 1 0 0.450658 1.346196 -1.694779 9 6 0 0.755859 -0.691712 -0.889897 10 1 0 0.450637 -1.346281 -1.694761 11 1 0 -0.964410 -2.445386 0.238111 12 1 0 -0.963645 2.445288 0.238580 13 6 0 -2.082712 -0.778613 -0.707638 14 1 0 -1.882466 -1.171294 -1.713628 15 1 0 -3.087837 -1.139745 -0.449759 16 6 0 -2.082729 0.779055 -0.707226 17 1 0 -1.883018 1.172258 -1.713114 18 1 0 -3.087718 1.140028 -0.448597 19 8 0 1.797154 1.144035 -0.082944 20 8 0 1.797178 -1.144035 -0.082974 21 6 0 2.587580 -0.000027 0.207391 22 1 0 3.494513 -0.000030 -0.423052 23 1 0 2.856201 -0.000017 1.267451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534395 0.9990430 0.9274192 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537500092721 1.333266495741 2.771897384205 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537500092721 1.333266495741 2.771897384205 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537500092721 1.333266495741 2.771897384205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537500092721 1.333266495741 2.771897384205 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083708757539 2.582044971460 0.542480192077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.083708757539 2.582044971460 0.542480192077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.083708757539 2.582044971460 0.542480192077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083708757539 2.582044971460 0.542480192077 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084573495384 -2.582173671832 0.542008078719 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 -2.084573495384 -2.582173671832 0.542008078719 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 -2.084573495384 -2.582173671832 0.542008078719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084573495384 -2.582173671832 0.542008078719 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537984080748 -1.333969989756 2.771627517266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537984080748 -1.333969989756 2.771627517266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537984080748 -1.333969989756 2.771627517266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537984080748 -1.333969989756 2.771627517266 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699597744478 2.352686560071 4.346303813174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699597744478 2.352686560071 4.346303813174 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700579303594 -2.354018116911 4.345895731588 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 -0.700579303594 -2.354018116911 4.345895731588 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428253442167 1.307097089138 -1.681532200402 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428253442167 1.307097089138 -1.681532200402 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428253442167 1.307097089138 -1.681532200402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428253442167 1.307097089138 -1.681532200402 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851619313567 2.543942189947 -3.202668710726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851619313567 2.543942189947 -3.202668710726 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428366713238 -1.307147180706 -1.681660744646 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 28 SP 3 bf 83 - 86 1.428366713238 -1.307147180706 -1.681660744646 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 29 SP 1 bf 87 - 90 1.428366713238 -1.307147180706 -1.681660744646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428366713238 -1.307147180706 -1.681660744646 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851580721282 -2.544103149324 -3.202633224379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851580721282 -2.544103149324 -3.202633224379 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.822470250160 -4.621110503615 0.449964270150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.822470250160 -4.621110503615 0.449964270150 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821024928620 4.620924830239 0.450850467279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821024928620 4.620924830239 0.450850467279 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935754757827 -1.471364444496 -1.337241094900 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935754757827 -1.471364444496 -1.337241094900 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935754757827 -1.471364444496 -1.337241094900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935754757827 -1.471364444496 -1.337241094900 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.557345778580 -2.213425276364 -3.238286770723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.557345778580 -2.213425276364 -3.238286770723 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835165926879 -2.153806173009 -0.849921129939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835165926879 -2.153806173009 -0.849921129939 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935787153872 1.472200133924 -1.336463344431 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 -3.935787153872 1.472200133924 -1.336463344431 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 -3.935787153872 1.472200133924 -1.336463344431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935787153872 1.472200133924 -1.336463344431 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.558387560208 2.215246286669 -3.237315779653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.558387560208 2.215246286669 -3.237315779653 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834941578620 2.154340021878 -0.847725437941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.834941578620 2.154340021878 -0.847725437941 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396128902838 2.161911932491 -0.156741204316 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396128902838 2.161911932491 -0.156741204316 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396128902838 2.161911932491 -0.156741204316 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396128902838 2.161911932491 -0.156741204316 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396174763941 -2.161912958235 -0.156797433259 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396174763941 -2.161912958235 -0.156797433259 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396174763941 -2.161912958235 -0.156797433259 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396174763941 -2.161912958235 -0.156797433259 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889817129376 -0.000050258328 0.391911528791 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889817129376 -0.000050258328 0.391911528791 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889817129376 -0.000050258328 0.391911528791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889817129376 -0.000050258328 0.391911528791 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603671740336 -0.000056060969 -0.799453175763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603671740336 -0.000056060969 -0.799453175763 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.397438281582 -0.000031273534 2.395135147468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.397438281582 -0.000031273534 2.395135147468 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1450100065 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= 1.09D-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\rwz15\Desktop\Zcomp\Exercise2\endo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 1 cycles NFock= 1 Conv=0.74D-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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07615 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31430 1.32934 1.39990 1.41502 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56392 1.58414 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67980 1.73245 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18118 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67412 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80346 2.88870 2.89678 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12434 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 3 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00072 -0.00064 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0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01217 -0.00008 0.00063 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00066 -0.00045 -0.00420 0.00001 189 2S -0.00661 0.00501 -0.00346 -0.01725 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38990 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46074 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06346 0.00000 0.03570 187 2S -0.00075 0.01103 0.03861 0.00000 0.02493 188 23 H 1S -0.00195 0.03454 0.00451 0.00000 0.09810 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 189 2S 0.02206 0.00352 0.00000 0.03578 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12519 0.21158 188 23 H 1S -0.00071 -0.01251 0.22384 189 2S -0.01130 -0.04312 0.11187 0.15545 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72574 20 2PZ 0.69716 21 3S 0.58680 22 3PX 0.33967 23 3PY 0.24545 24 3PZ 0.24619 25 4XX -0.01606 26 4YY 0.01165 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60223 34 2PY 0.72574 35 2PZ 0.69720 36 3S 0.58676 37 3PX 0.33977 38 3PY 0.24540 39 3PZ 0.24614 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60694 49 2PY 0.74878 50 2PZ 0.72130 51 3S 0.49774 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70367 67 2PX 0.60645 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48908 71 3PX 0.27375 72 3PY 0.17608 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31108 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75458 86 2PZ 0.64390 87 3S 0.48906 88 3PX 0.27376 89 3PY 0.17607 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71023 108 3S 0.58577 109 3PX 0.31163 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00751 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71025 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30474 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33923 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96624 145 2PZ 1.04404 146 3S 1.01132 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60068 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90461 159 2PY 0.96626 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48631 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77485 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28848 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863786 0.567546 -0.040451 0.513829 0.366955 -0.050070 2 C 0.567546 4.996774 -0.023077 -0.040453 -0.049075 0.005863 3 C -0.040451 -0.023077 4.996703 0.567597 0.005862 -0.049075 4 C 0.513829 -0.040453 0.567597 4.863671 -0.050067 0.366952 5 H 0.366955 -0.049075 0.005862 -0.050067 0.612025 -0.007056 6 H -0.050070 0.005863 -0.049075 0.366952 -0.007056 0.612032 7 C -0.014288 0.108681 -0.005095 -0.027127 0.000046 0.000247 8 H -0.000240 -0.025390 0.001566 0.001155 -0.000105 0.000012 9 C -0.027144 -0.005097 0.108652 -0.014266 0.000247 0.000047 10 H 0.001156 0.001566 -0.025380 -0.000243 0.000012 -0.000105 11 H 0.007058 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038391 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030122 -0.035086 0.371254 -0.024797 -0.000116 0.005622 14 H 0.000900 0.001627 -0.037714 0.003488 0.000016 -0.000185 15 H 0.001825 0.002208 -0.034289 -0.005802 -0.000002 -0.000064 16 C -0.024795 0.371227 -0.035095 -0.030113 0.005622 -0.000116 17 H 0.003491 -0.037703 0.001631 0.000899 -0.000185 0.000016 18 H -0.005810 -0.034292 0.002202 0.001829 -0.000064 -0.000002 19 O 0.001624 -0.020451 -0.000062 0.002492 0.000456 -0.000013 20 O 0.002497 -0.000064 -0.020431 0.001624 -0.000013 0.000454 21 C 0.002095 0.001063 0.001061 0.002092 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000222 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014288 -0.000240 -0.027144 0.001156 0.007058 -0.038391 2 C 0.108681 -0.025390 -0.005097 0.001566 0.000197 0.361729 3 C -0.005095 0.001566 0.108652 -0.025380 0.361728 0.000197 4 C -0.027127 0.001155 -0.014266 -0.000243 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925872 0.363409 0.511385 -0.045553 0.000944 -0.008929 8 H 0.363409 0.566970 -0.045552 -0.000241 -0.000045 0.000006 9 C 0.511385 -0.045552 4.925832 0.363409 -0.008921 0.000945 10 H -0.045553 -0.000241 0.363409 0.566945 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008921 0.000008 0.610158 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610150 13 C -0.008674 0.000176 -0.016318 -0.002069 -0.053195 0.005215 14 H 0.000464 -0.000511 -0.005292 0.007917 -0.001209 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016342 -0.002063 -0.008678 0.000178 0.005215 -0.053190 17 H -0.005284 0.007909 0.000463 -0.000510 -0.000165 -0.001214 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232639 -0.034868 -0.040900 0.002095 -0.000014 0.000695 20 O -0.040901 0.002095 0.232652 -0.034865 0.000694 -0.000014 21 C -0.062518 0.005511 -0.062517 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000722 0.005053 0.000722 0.000000 0.000000 23 H 0.005086 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030122 0.000900 0.001825 -0.024795 0.003491 -0.005810 2 C -0.035086 0.001627 0.002208 0.371227 -0.037703 -0.034292 3 C 0.371254 -0.037714 -0.034289 -0.035095 0.001631 0.002202 4 C -0.024797 0.003488 -0.005802 -0.030113 0.000899 0.001829 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008674 0.000464 0.000388 -0.016342 -0.005284 0.002107 8 H 0.000176 -0.000511 0.000014 -0.002063 0.007909 -0.000275 9 C -0.016318 -0.005292 0.002106 -0.008678 0.000463 0.000388 10 H -0.002069 0.007917 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053195 -0.001209 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053190 -0.001214 -0.000541 13 C 5.075075 0.356905 0.368643 0.329146 -0.028745 -0.035153 14 H 0.356905 0.625262 -0.043454 -0.028742 -0.011486 0.004713 15 H 0.368643 -0.043454 0.601474 -0.035152 0.004709 -0.010679 16 C 0.329146 -0.028742 -0.035152 5.075085 0.356916 0.368643 17 H -0.028745 -0.011486 0.004709 0.356916 0.625228 -0.043446 18 H -0.035153 0.004713 -0.010679 0.368643 -0.043446 0.601467 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002497 0.002095 0.000173 -0.000026 2 C -0.020451 -0.000064 0.001063 -0.000104 0.000223 3 C -0.000062 -0.020431 0.001061 -0.000104 0.000222 4 C 0.002492 0.001624 0.002092 0.000173 -0.000026 5 H 0.000456 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000454 0.000109 0.000002 0.000087 7 C 0.232639 -0.040901 -0.062518 0.005054 0.005086 8 H -0.034868 0.002095 0.005511 0.000722 -0.000316 9 C -0.040900 0.232652 -0.062517 0.005053 0.005088 10 H 0.002095 -0.034865 0.005511 0.000722 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000171 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198916 -0.046025 0.265666 -0.050479 -0.034073 20 O -0.046025 8.198842 0.265679 -0.050484 -0.034072 21 C 0.265666 0.265679 4.653417 0.344918 0.370050 22 H -0.050479 -0.050484 0.344918 0.685976 -0.067634 23 H -0.034073 -0.034072 0.370050 -0.067634 0.603034 Mulliken charges: 1 1 C -0.101596 2 C -0.147913 3 C -0.147901 4 C -0.101578 5 H 0.123302 6 H 0.123302 7 C 0.078390 8 H 0.160062 9 C 0.078418 10 H 0.160071 11 H 0.124721 12 H 0.124731 13 C -0.278304 14 H 0.127343 15 H 0.149024 16 C -0.278289 17 H 0.127349 18 H 0.149032 19 O -0.478349 20 O -0.478320 21 C 0.207915 22 H 0.126004 23 H 0.152586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C -0.023182 3 C -0.023181 4 C 0.021724 7 C 0.238452 9 C 0.238488 13 C -0.001936 16 C -0.001908 19 O -0.478349 20 O -0.478320 21 C 0.486505 APT charges: 1 1 C -0.068131 2 C 0.096400 3 C 0.096312 4 C -0.067964 5 H 0.007993 6 H 0.007988 7 C 0.311483 8 H 0.010279 9 C 0.311557 10 H 0.010272 11 H -0.023352 12 H -0.023335 13 C 0.094287 14 H -0.045914 15 H -0.051909 16 C 0.094284 17 H -0.045907 18 H -0.051916 19 O -0.647089 20 O -0.647166 21 C 0.812950 22 H -0.128402 23 H -0.052719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060138 2 C 0.073065 3 C 0.072961 4 C -0.059976 7 C 0.321762 9 C 0.321829 13 C -0.003537 16 C -0.003540 19 O -0.647089 20 O -0.647166 21 C 0.631829 Electronic spatial extent (au): = 1485.1766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0002 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= -0.0001 XZ= 2.8234 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= -0.0001 XZ= 2.8234 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7732 YYY= -0.0015 ZZZ= -0.9009 XYY= -4.0794 XXY= -0.0010 XXZ= 0.4489 XZZ= 11.0204 YZZ= -0.0010 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9115 YYYY= -453.5174 ZZZZ= -374.8158 XXXY= -0.0031 XXXZ= 18.8642 YYYX= 0.0029 YYYZ= -0.0003 ZZZX= 10.3963 ZZZY= -0.0040 XXYY= -281.2245 XXZZ= -255.2281 YYZZ= -134.5001 XXYZ= 0.0025 YYXZ= 1.1858 ZZXY= 0.0002 N-N= 6.491450100065D+02 E-N=-2.463397850012D+03 KE= 4.958692868298D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026276 2 O -19.168136 29.026344 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881677 7 O -10.185615 15.887770 8 O -10.184999 15.891289 9 O -10.184984 15.885125 10 O -10.169179 15.876565 11 O -10.168690 15.886139 12 O -1.102111 2.290454 13 O -1.006401 2.783780 14 O -0.830584 1.393776 15 O -0.761094 1.732924 16 O -0.735993 1.473513 17 O -0.729961 1.511910 18 O -0.641461 1.871422 19 O -0.607844 1.695386 20 O -0.606735 1.506487 21 O -0.585295 1.405901 22 O -0.528807 1.344207 23 O -0.500672 1.235707 24 O -0.494694 0.988502 25 O -0.470844 1.372462 26 O -0.453090 1.129632 27 O -0.451444 1.558080 28 O -0.439885 1.455843 29 O -0.408474 1.373778 30 O -0.397520 1.222889 31 O -0.388482 1.335024 32 O -0.379524 1.738328 33 O -0.362688 1.577809 34 O -0.351212 2.029537 35 O -0.345822 1.372097 36 O -0.328484 2.079966 37 O -0.322521 1.475159 38 O -0.317248 1.376127 39 O -0.274648 1.485761 40 O -0.196484 1.364434 41 O -0.190525 1.731209 42 V -0.004622 1.485907 43 V 0.015428 1.609499 44 V 0.081002 0.915254 45 V 0.109308 1.687687 46 V 0.112676 1.183804 47 V 0.119658 0.934104 48 V 0.130576 1.027779 49 V 0.133830 1.168428 50 V 0.145674 1.769717 51 V 0.154505 1.476363 52 V 0.169648 1.340593 53 V 0.171646 1.166228 54 V 0.175195 1.480409 55 V 0.180017 1.673797 56 V 0.197233 1.280044 57 V 0.202999 1.210232 58 V 0.212518 2.247459 59 V 0.242897 1.377392 60 V 0.243183 1.426364 61 V 0.247892 1.298402 62 V 0.305767 1.659868 63 V 0.317432 1.461575 64 V 0.328663 1.784579 65 V 0.375847 2.420431 66 V 0.435524 1.974859 67 V 0.470783 1.836093 68 V 0.482680 1.849458 69 V 0.487323 1.723622 70 V 0.505739 1.943793 71 V 0.530411 2.088027 72 V 0.534110 2.109755 73 V 0.546826 2.682791 74 V 0.570173 2.010569 75 V 0.573646 2.105216 76 V 0.582492 1.893260 77 V 0.582918 2.332764 78 V 0.605967 2.037517 79 V 0.626453 1.941506 80 V 0.646684 2.544738 81 V 0.651715 2.585718 82 V 0.680280 2.396428 83 V 0.691764 2.207360 84 V 0.725479 2.420008 85 V 0.738150 2.502922 86 V 0.747071 2.102174 87 V 0.763055 2.595488 88 V 0.804860 2.689973 89 V 0.813008 2.493191 90 V 0.824746 2.636409 91 V 0.835673 2.550307 92 V 0.847827 2.544034 93 V 0.849115 2.717464 94 V 0.859135 2.467467 95 V 0.866606 2.758916 96 V 0.882318 2.477241 97 V 0.888053 2.763374 98 V 0.891083 2.716589 99 V 0.897256 2.421014 100 V 0.904022 2.640304 101 V 0.919494 2.645922 102 V 0.950564 2.581721 103 V 0.962271 2.723155 104 V 0.973374 2.502488 105 V 0.985596 2.702299 106 V 1.011335 2.626552 107 V 1.053433 2.444078 108 V 1.076147 2.863353 109 V 1.120398 2.670416 110 V 1.129684 2.448615 111 V 1.140315 2.491331 112 V 1.148124 2.912345 113 V 1.199604 2.731384 114 V 1.202989 2.410146 115 V 1.251526 2.442996 116 V 1.289961 2.615319 117 V 1.314300 3.087689 118 V 1.329336 2.513757 119 V 1.399904 2.550927 120 V 1.415021 2.593749 121 V 1.441385 2.613852 122 V 1.462967 2.614748 123 V 1.486721 2.665773 124 V 1.533132 2.751258 125 V 1.563918 2.815426 126 V 1.584143 2.784697 127 V 1.628983 2.826439 128 V 1.644048 2.794704 129 V 1.679804 2.874978 130 V 1.732448 2.883962 131 V 1.746844 2.873354 132 V 1.759792 3.108721 133 V 1.792185 3.008136 134 V 1.857991 3.081139 135 V 1.870872 3.167652 136 V 1.893836 3.375158 137 V 1.898626 3.265946 138 V 1.944164 3.272807 139 V 1.961287 3.454032 140 V 1.963139 3.440138 141 V 1.988867 3.731107 142 V 2.013193 3.677452 143 V 2.015463 3.676535 144 V 2.023231 3.500498 145 V 2.059295 3.569042 146 V 2.077823 3.498445 147 V 2.098787 3.469651 148 V 2.113553 3.535502 149 V 2.181182 3.674546 150 V 2.183671 3.631444 151 V 2.237858 3.551346 152 V 2.261898 3.625812 153 V 2.278280 3.581108 154 V 2.279635 3.533982 155 V 2.316288 3.724511 156 V 2.318619 3.591499 157 V 2.372404 3.754124 158 V 2.414594 3.847211 159 V 2.448609 3.809429 160 V 2.459892 3.794897 161 V 2.464054 3.874351 162 V 2.482322 3.840129 163 V 2.510888 4.035239 164 V 2.550376 3.953477 165 V 2.590767 4.382776 166 V 2.633655 4.414850 167 V 2.648751 4.252936 168 V 2.674125 4.230531 169 V 2.691909 4.389539 170 V 2.701523 4.314764 171 V 2.754779 4.306918 172 V 2.767545 4.287499 173 V 2.803458 4.638584 174 V 2.888700 4.501867 175 V 2.896777 4.660131 176 V 2.943395 4.756902 177 V 3.132758 4.935480 178 V 3.137583 4.878400 179 V 4.011831 10.923764 180 V 4.124340 10.774120 181 V 4.127728 10.127369 182 V 4.223106 10.317852 183 V 4.288378 10.231876 184 V 4.360763 10.435639 185 V 4.379904 10.329746 186 V 4.448622 10.394589 187 V 4.508999 10.502707 188 V 4.603252 10.567459 189 V 4.870956 11.529673 Total kinetic energy from orbitals= 4.958692868298D+02 Exact polarizability: 113.356 0.002 96.187 -1.771 0.001 95.221 Approx polarizability: 162.474 0.004 175.999 -16.890 0.007 166.125 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 --- -520.8924 -6.4039 -4.6993 -4.5632 -0.0004 -0.0003 Low frequencies --- 0.0007 65.8964 111.2440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1830246 6.7636053 5.4443854 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 -- -520.8923 65.8857 111.2434 Red. masses -- 7.0572 3.4205 2.2880 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5109 0.3414 1.2843 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8538 162.6262 167.7005 Red. masses -- 4.4029 2.6032 4.6541 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0367 1.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5536 264.5674 391.1484 Red. masses -- 4.1717 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7801 3.5601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5339 549.2838 582.5801 Red. masses -- 3.2821 5.4810 3.8361 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0242 0.0083 1.1317 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3781 700.9884 744.6115 Red. masses -- 5.4914 1.1696 6.5778 Frc consts -- 1.1546 0.3386 2.1488 IR Inten -- 2.4049 19.8490 1.5327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1915 817.5812 818.3764 Red. masses -- 1.1467 1.6032 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4352 0.9456 26.6093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.34 0.01 -0.02 -0.04 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5928 849.3868 866.8113 Red. masses -- 1.9907 1.6202 3.8475 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6362 1.7947 11.9637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8679 961.4602 961.7349 Red. masses -- 2.1421 1.2950 1.7612 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6574 0.1784 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 5 1 -0.10 -0.23 0.24 -0.32 0.10 0.14 -0.52 0.12 0.32 6 1 0.10 -0.23 -0.24 -0.30 -0.09 0.13 0.54 0.12 -0.32 7 6 0.02 -0.01 0.00 -0.01 -0.03 0.03 0.00 0.01 -0.02 8 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.01 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.06 -0.11 0.12 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.10 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.08 -0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1264 1008.1345 1016.8946 Red. masses -- 3.5435 1.7772 5.8218 Frc consts -- 1.9730 1.0642 3.5470 IR Inten -- 62.0346 6.3553 2.2996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9424 1051.8536 1072.3341 Red. masses -- 2.8540 2.0157 1.8905 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6110 5.3942 82.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1868 1111.3696 1163.9749 Red. masses -- 3.0189 1.7462 1.5059 Frc consts -- 2.0754 1.2707 1.2020 IR Inten -- 1.4118 4.7915 9.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6572 1191.3315 1198.8340 Red. masses -- 1.1795 1.1627 1.9764 Frc consts -- 0.9802 0.9723 1.6736 IR Inten -- 65.4422 0.0074 235.4426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.6046 1233.9221 1290.5923 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3216 4.8141 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0067 1324.0228 1370.2923 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8526 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1443 1459.6225 1461.2504 Red. masses -- 1.5824 1.3463 2.8439 Frc consts -- 1.8408 1.6900 3.5777 IR Inten -- 2.7877 5.4385 58.7389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5657 1518.1605 1539.0043 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6869 0.8050 9.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9687 1573.4455 1613.1589 Red. masses -- 2.6867 1.2361 3.8027 Frc consts -- 3.8967 1.8031 5.8303 IR Inten -- 18.6507 1.1752 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6965 3016.5044 3032.3307 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6923 36.2143 76.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.43 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.48 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.50 -0.17 -0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4202 3058.2847 3111.5432 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2507 IR Inten -- 3.7512 54.7728 40.9608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.37 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.21 -0.55 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3552 3163.3322 3182.8097 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0079 2.4056 29.6810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6416 3240.2257 3259.6086 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2833 0.3589 8.2298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.878711806.470061945.98224 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 0.00000 Z -0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.2 (Joules/Mol) 121.38796 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.05 189.71 233.98 241.28 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.56 1071.33 1123.96 1176.32 1177.46 1205.11 1222.08 1247.15 1332.12 1383.33 1383.72 1398.67 1450.48 1463.08 1474.66 1513.38 1542.85 1554.15 1599.01 1674.70 1708.77 1714.06 1724.85 1744.67 1775.34 1856.87 1877.61 1904.97 1971.54 2021.69 2100.07 2102.41 2134.52 2184.29 2214.28 2257.39 2263.83 2320.97 4268.41 4340.07 4362.84 4364.41 4400.18 4476.81 4547.04 4551.32 4579.35 4602.13 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.098 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132848D-72 -72.876644 -167.804674 Total V=0 0.126253D+17 16.101241 37.074477 Vib (Bot) 0.279343D-86 -86.553862 -199.297632 Vib (Bot) 1 0.313201D+01 0.495823 1.141674 Vib (Bot) 2 0.184063D+01 0.264965 0.610105 Vib (Bot) 3 0.154542D+01 0.189048 0.435298 Vib (Bot) 4 0.124212D+01 0.094163 0.216819 Vib (Bot) 5 0.120260D+01 0.080120 0.184484 Vib (Bot) 6 0.845987D+00 -0.072636 -0.167251 Vib (Bot) 7 0.732488D+00 -0.135200 -0.311309 Vib (Bot) 8 0.458607D+00 -0.338559 -0.779561 Vib (Bot) 9 0.303859D+00 -0.517328 -1.191191 Vib (Bot) 10 0.285900D+00 -0.543785 -1.252112 Vib (Bot) 11 0.260888D+00 -0.583546 -1.343664 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265474D+03 2.424023 5.581518 Vib (V=0) 1 0.367167D+01 0.564863 1.300646 Vib (V=0) 2 0.240733D+01 0.381535 0.878518 Vib (V=0) 3 0.212429D+01 0.327215 0.753440 Vib (V=0) 4 0.183898D+01 0.264576 0.609209 Vib (V=0) 5 0.180240D+01 0.255851 0.589118 Vib (V=0) 6 0.148270D+01 0.171053 0.393863 Vib (V=0) 7 0.138687D+01 0.142036 0.327049 Vib (V=0) 8 0.117847D+01 0.071318 0.164216 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645117D+06 5.809639 13.377187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002889 0.000001097 -0.000002219 2 6 0.000003722 -0.000002908 0.000003239 3 6 0.000000590 0.000001552 -0.000000517 4 6 0.000000104 -0.000000846 -0.000000988 5 1 0.000002100 -0.000000220 0.000000409 6 1 0.000001372 -0.000000320 -0.000000133 7 6 -0.000001112 0.000001814 -0.000004358 8 1 0.000001580 -0.000001390 0.000002139 9 6 -0.000007229 -0.000002217 0.000003795 10 1 -0.000001955 -0.000001323 -0.000000421 11 1 -0.000000166 -0.000000002 0.000000964 12 1 0.000000084 -0.000000187 0.000000146 13 6 0.000000519 -0.000001982 -0.000002000 14 1 -0.000000471 -0.000000693 -0.000001469 15 1 0.000000005 -0.000001074 -0.000000544 16 6 -0.000000221 0.000003700 -0.000001932 17 1 -0.000001723 0.000000928 -0.000001288 18 1 0.000000216 0.000000715 -0.000001847 19 8 -0.000010553 0.000011748 0.000000129 20 8 0.000012579 0.000012574 -0.000000261 21 6 0.000003965 -0.000020045 0.000001838 22 1 -0.000001357 -0.000002770 0.000003166 23 1 0.000000841 0.000001848 0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020045 RMS 0.000004212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012887 RMS 0.000001758 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 --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25587 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42545 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56951 0.56937 -0.17308 0.17307 -0.15256 D67 D3 D33 D20 D46 1 0.15254 -0.12042 0.12038 0.11464 -0.11463 Angle between quadratic step and forces= 80.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022313 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34806 0.00000 0.00000 0.00027 0.00027 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 4.34869 0.00000 0.00000 -0.00037 -0.00037 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R23 2.68434 0.00001 0.00000 0.00005 0.00005 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69858 0.00000 0.00000 -0.00009 -0.00009 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10602 0.00000 0.00000 0.00005 0.00005 2.10607 A7 1.73620 0.00000 0.00000 0.00007 0.00007 1.73626 A8 1.64403 0.00000 0.00000 -0.00010 -0.00010 1.64393 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69842 0.00000 0.00000 0.00007 0.00007 1.69849 A11 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A12 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A13 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A14 1.64381 0.00000 0.00000 0.00013 0.00013 1.64394 A15 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A16 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54615 0.00000 0.00000 -0.00010 -0.00010 1.54605 A20 1.86845 0.00000 0.00000 -0.00007 -0.00007 1.86838 A21 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A22 2.22083 0.00000 0.00000 0.00006 0.00006 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A25 1.86830 0.00000 0.00000 0.00008 0.00008 1.86838 A26 1.54590 0.00000 0.00000 0.00015 0.00015 1.54605 A27 1.78491 0.00000 0.00000 -0.00008 -0.00008 1.78483 A28 2.22097 0.00000 0.00000 -0.00008 -0.00008 2.22089 A29 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A30 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A31 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A32 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83822 0.00000 0.00000 0.00002 0.00002 1.83825 A35 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A39 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84715 0.00000 0.00000 0.00006 0.00006 1.84721 A44 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A50 1.93007 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15240 0.00000 0.00000 0.00006 0.00006 -1.15234 D2 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D3 0.58106 0.00000 0.00000 -0.00010 -0.00010 0.58096 D4 1.73958 0.00000 0.00000 0.00011 0.00011 1.73970 D5 -0.09529 0.00000 0.00000 0.00009 0.00009 -0.09520 D6 -2.81014 0.00000 0.00000 -0.00004 -0.00004 -2.81018 D7 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D9 -2.89291 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 -3.04003 0.00000 0.00000 0.00017 0.00017 -3.03987 D12 0.99635 0.00000 0.00000 0.00016 0.00016 0.99651 D13 -1.00159 0.00000 0.00000 0.00015 0.00015 -1.00145 D14 -0.92588 0.00000 0.00000 0.00016 0.00016 -0.92572 D15 3.11051 0.00000 0.00000 0.00015 0.00015 3.11066 D16 1.11256 0.00000 0.00000 0.00014 0.00014 1.11270 D17 1.11960 0.00000 0.00000 0.00015 0.00015 1.11975 D18 -1.12720 0.00000 0.00000 0.00014 0.00014 -1.12706 D19 -3.12514 0.00000 0.00000 0.00013 0.00013 -3.12502 D20 -0.55085 0.00000 0.00000 0.00038 0.00038 -0.55048 D21 -2.72581 0.00000 0.00000 0.00039 0.00039 -2.72543 D22 1.55770 0.00000 0.00000 0.00039 0.00039 1.55809 D23 1.21320 0.00000 0.00000 0.00022 0.00022 1.21342 D24 -0.96176 0.00000 0.00000 0.00023 0.00023 -0.96153 D25 -2.96144 0.00000 0.00000 0.00024 0.00024 -2.96120 D26 3.00509 0.00000 0.00000 0.00025 0.00025 3.00534 D27 0.83013 0.00000 0.00000 0.00026 0.00026 0.83039 D28 -1.16954 0.00000 0.00000 0.00026 0.00026 -1.16928 D29 1.15228 0.00000 0.00000 0.00006 0.00006 1.15235 D30 -1.73976 0.00000 0.00000 0.00007 0.00007 -1.73970 D31 2.98719 0.00000 0.00000 0.00006 0.00006 2.98724 D32 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D33 -0.58084 0.00000 0.00000 -0.00012 -0.00012 -0.58096 D34 2.81030 0.00000 0.00000 -0.00012 -0.00012 2.81018 D35 -0.99666 0.00000 0.00000 0.00015 0.00015 -0.99651 D36 3.03970 0.00000 0.00000 0.00016 0.00016 3.03987 D37 1.00128 0.00000 0.00000 0.00017 0.00017 1.00145 D38 -3.11082 0.00000 0.00000 0.00016 0.00016 -3.11066 D39 0.92555 0.00000 0.00000 0.00017 0.00017 0.92572 D40 -1.11287 0.00000 0.00000 0.00017 0.00017 -1.11270 D41 1.12693 0.00000 0.00000 0.00012 0.00012 1.12706 D42 -1.11989 0.00000 0.00000 0.00014 0.00014 -1.11975 D43 3.12488 0.00000 0.00000 0.00014 0.00014 3.12502 D44 2.72503 0.00000 0.00000 0.00040 0.00040 2.72543 D45 -1.55851 0.00000 0.00000 0.00042 0.00042 -1.55809 D46 0.55008 0.00000 0.00000 0.00040 0.00040 0.55048 D47 0.96128 0.00000 0.00000 0.00024 0.00024 0.96153 D48 2.96093 0.00000 0.00000 0.00027 0.00027 2.96120 D49 -1.21367 0.00000 0.00000 0.00024 0.00024 -1.21342 D50 -0.83061 0.00000 0.00000 0.00022 0.00022 -0.83039 D51 1.16904 0.00000 0.00000 0.00024 0.00024 1.16928 D52 -3.00556 0.00000 0.00000 0.00022 0.00022 -3.00534 D53 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D54 1.77280 0.00000 0.00000 0.00005 0.00005 1.77285 D55 -1.91780 0.00000 0.00000 -0.00014 -0.00014 -1.91794 D56 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D57 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D58 2.59237 0.00000 0.00000 0.00003 0.00003 2.59240 D59 1.91807 0.00000 0.00000 -0.00013 -0.00013 1.91794 D60 -2.59250 0.00000 0.00000 0.00010 0.00010 -2.59239 D61 0.00008 0.00000 0.00000 -0.00009 -0.00009 0.00000 D62 2.16087 0.00000 0.00000 -0.00022 -0.00022 2.16065 D63 -2.47145 0.00000 0.00000 -0.00029 -0.00029 -2.47174 D64 0.18734 0.00000 0.00000 -0.00017 -0.00017 0.18717 D65 -2.16091 0.00000 0.00000 0.00026 0.00026 -2.16065 D66 -0.18748 0.00000 0.00000 0.00032 0.00032 -0.18717 D67 2.47161 0.00000 0.00000 0.00013 0.00013 2.47174 D68 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D69 2.16782 0.00000 0.00000 -0.00050 -0.00050 2.16732 D70 -2.09680 0.00000 0.00000 -0.00052 -0.00052 -2.09732 D71 -2.16681 0.00000 0.00000 -0.00050 -0.00050 -2.16732 D72 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D73 2.01909 0.00000 0.00000 -0.00054 -0.00054 2.01855 D74 2.09784 0.00000 0.00000 -0.00052 -0.00052 2.09732 D75 -2.01801 0.00000 0.00000 -0.00054 -0.00054 -2.01855 D76 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D77 -0.30181 0.00000 0.00000 0.00037 0.00037 -0.30144 D78 1.78285 0.00000 0.00000 0.00040 0.00040 1.78325 D79 -2.37641 0.00000 0.00000 0.00037 0.00037 -2.37604 D80 0.30187 0.00000 0.00000 -0.00042 -0.00042 0.30144 D81 -1.78281 0.00000 0.00000 -0.00044 -0.00044 -1.78325 D82 2.37644 0.00000 0.00000 -0.00040 -0.00040 2.37604 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-4.703766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5401 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1316 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7617 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3213 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6659 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4767 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1962 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9486 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3124 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0015 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6726 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1832 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9477 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5423 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1301 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5877 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0546 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2591 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2443 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4619 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9507 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0459 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5735 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2679 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.252 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9503 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4634 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1636 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0595 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8255 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3224 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9635 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1845 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8252 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1658 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0565 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1845 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3244 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8337 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8355 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2909 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8907 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5599 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5625 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5851 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0278 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1582 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2923 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6708 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4597 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0091 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7574 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7513 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0046 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.181 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0867 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3871 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0489 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2188 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.745 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1486 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5837 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0575 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5616 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1774 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2495 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5111 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1048 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6779 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1791 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5632 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0099 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0209 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6811 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1532 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4512 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2797 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0183 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1046 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1621 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3692 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2367 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0299 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7629 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5686 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1647 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0424 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1327 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2961 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5173 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0774 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6486 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.538 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5904 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9808 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2058 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0106 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5741 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.882 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5756 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0121 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5318 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8974 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5391 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8089 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6036 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7339 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8111 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.742 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6127 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0279 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.207 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1377 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1492 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0299 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6852 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1974 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6234 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0319 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2925 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1496 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1584 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2956 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1472 -DE/DX = 0.0 ! ! 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THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 9 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:50:17 2017.