Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6324. 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 19-Oct-2017 ****************************************** %chk=H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40386 0.00025 0.3281 C -0.62238 -0.69988 -0.95564 C -0.62232 0.6994 -0.95611 H -2.23753 0.00051 1.41328 H -0.29525 -1.41474 -1.68627 H -0.2948 1.41389 -1.6869 H -3.44941 0.0003 -0.00441 O -1.74895 1.16428 -0.24423 O -1.74922 -1.1642 -0.24365 C 0.9908 1.35674 0.2906 C 2.08119 0.77083 -0.57435 C 2.08084 -0.77173 -0.57386 C 0.99003 -1.3566 0.2913 C 0.59999 -0.70346 1.45277 C 0.60035 0.70447 1.45234 H 0.83659 2.4301 0.1881 H 2.0188 1.15621 -1.60883 H 2.0184 -1.15777 -1.60809 H 0.83526 -2.42995 0.18941 H 0.1379 -1.24854 2.27056 H 0.13847 1.25024 2.2698 H 3.0548 1.13637 -0.18265 H 3.05423 -1.13745 -0.1818 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.1415 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5426 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3884 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4079 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.086 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.086 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3559 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7148 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7152 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0653 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0664 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4954 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7464 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2175 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.8684 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5689 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 87.8587 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 101.9174 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7572 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2182 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.8607 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.5774 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 87.8332 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 101.9167 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1313 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1292 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 95.2405 calculate D2E/DX2 analytically ! ! A22 A(3,10,15) 97.5303 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 98.1065 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 120.0044 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 115.5107 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.1258 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 112.8084 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 111.0947 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 107.6431 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 110.4156 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 109.2097 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 105.341 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.8087 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 110.4173 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 109.2085 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 111.0919 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 107.6455 calculate D2E/DX2 analytically ! ! A38 A(18,12,23) 105.3407 calculate D2E/DX2 analytically ! ! A39 A(2,13,12) 95.2504 calculate D2E/DX2 analytically ! ! A40 A(2,13,14) 97.5455 calculate D2E/DX2 analytically ! ! A41 A(2,13,19) 98.0909 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 119.9989 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 115.5125 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 120.1254 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.0403 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 120.8878 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 120.1484 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 118.0431 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.8877 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 120.1458 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2315 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.645 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7457 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2249 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6507 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7521 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0317 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4068 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -103.5897 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4274 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0111 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 110.0146 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 103.5648 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,8) -109.9966 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,10) 0.0069 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5398 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1788 calculate D2E/DX2 analytically ! ! D18 D(13,2,9,1) 108.393 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,12) -63.9915 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) 57.2501 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,19) 179.2691 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,12) 69.4817 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) -169.2767 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,19) -47.2578 calculate D2E/DX2 analytically ! ! D25 D(9,2,13,12) -178.9204 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,14) -57.6789 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,19) 64.3401 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5222 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.1963 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) -108.4019 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 63.9802 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,15) -57.2621 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,16) -179.2814 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) -69.4923 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,15) 169.2654 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,16) 47.2461 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) 178.9067 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,15) 57.6644 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,16) -64.355 calculate D2E/DX2 analytically ! ! D40 D(3,10,11,12) -68.1083 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,17) 56.4903 calculate D2E/DX2 analytically ! ! D42 D(3,10,11,22) 171.3408 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 33.7171 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,17) 158.3156 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,22) -86.8338 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,12) -169.6846 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,17) -45.086 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,22) 69.7645 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,14) 65.0929 calculate D2E/DX2 analytically ! ! D50 D(3,10,15,21) -103.9256 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,14) -35.4355 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,21) 155.546 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) 169.0479 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) 0.0295 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0093 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) 124.9761 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,23) -119.6436 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -124.9598 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,18) 0.007 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,23) 115.3873 calculate D2E/DX2 analytically ! ! D61 D(22,11,12,13) 119.6598 calculate D2E/DX2 analytically ! ! D62 D(22,11,12,18) -115.3733 calculate D2E/DX2 analytically ! ! D63 D(22,11,12,23) 0.0069 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,2) 68.1151 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) -33.733 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,19) 169.6792 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,2) -56.4837 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,14) -158.3318 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,19) 45.0804 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,2) -171.3337 calculate D2E/DX2 analytically ! ! D71 D(23,12,13,14) 86.8182 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,19) -69.7696 calculate D2E/DX2 analytically ! ! D73 D(2,13,14,15) -65.1012 calculate D2E/DX2 analytically ! ! D74 D(2,13,14,20) 103.9164 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 35.4469 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) -155.5355 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,15) -169.0473 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,20) -0.0297 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) -0.0051 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,21) 169.0979 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) -169.1069 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) -0.004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403855 0.000254 0.328097 2 6 0 -0.622376 -0.699879 -0.955641 3 6 0 -0.622323 0.699402 -0.956107 4 1 0 -2.237525 0.000509 1.413276 5 1 0 -0.295252 -1.414736 -1.686269 6 1 0 -0.294800 1.413888 -1.686896 7 1 0 -3.449409 0.000302 -0.004412 8 8 0 -1.748952 1.164281 -0.244231 9 8 0 -1.749220 -1.164199 -0.243648 10 6 0 0.990801 1.356743 0.290597 11 6 0 2.081192 0.770828 -0.574353 12 6 0 2.080839 -0.771729 -0.573859 13 6 0 0.990032 -1.356604 0.291296 14 6 0 0.599989 -0.703461 1.452767 15 6 0 0.600350 0.704474 1.452341 16 1 0 0.836590 2.430098 0.188096 17 1 0 2.018802 1.156206 -1.608831 18 1 0 2.018400 -1.157772 -1.608086 19 1 0 0.835264 -2.429947 0.189409 20 1 0 0.137903 -1.248535 2.270564 21 1 0 0.138472 1.250241 2.269803 22 1 0 3.054797 1.136374 -0.182649 23 1 0 3.054234 -1.137446 -0.181801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304742 0.000000 3 C 2.304744 1.399281 0.000000 4 H 1.097852 2.951443 2.951492 0.000000 5 H 3.241307 1.073242 2.260463 3.922056 0.000000 6 H 3.241400 2.260542 1.073226 3.922102 2.828624 7 H 1.097153 3.063855 3.063801 1.865074 3.844435 8 O 1.453071 2.291369 1.411444 2.083362 3.293030 9 O 1.453062 1.411490 2.291398 2.083359 2.063479 10 C 3.655839 2.895711 2.142087 3.677209 3.639097 11 C 4.639380 3.101232 2.731269 4.816158 3.414752 12 C 4.639177 2.730987 3.101197 4.815945 2.701245 13 C 3.655255 2.141495 2.895318 3.676645 2.359258 14 C 3.283775 2.700855 3.043804 2.923802 3.340796 15 C 3.284067 3.043952 2.701033 2.924146 3.891533 16 H 4.052681 3.637784 2.536323 4.105381 4.424597 17 H 4.964656 3.293559 2.758670 5.346502 3.459853 18 H 4.964491 2.758450 3.293568 5.346320 2.329191 19 H 4.051790 2.535545 3.637251 4.104510 2.413895 20 H 3.434121 3.359679 3.844972 2.817395 3.983939 21 H 3.434547 3.845172 3.359870 2.817948 4.789648 22 H 5.598974 4.182217 3.782908 5.643212 4.471226 23 H 5.598669 3.782559 4.182180 5.642865 3.682305 6 7 8 9 10 6 H 0.000000 7 H 3.844546 0.000000 8 O 2.063527 2.074588 0.000000 9 O 3.293150 2.074594 2.328480 0.000000 10 C 2.359346 4.652142 2.798094 3.761420 0.000000 11 C 2.701225 5.613029 3.864426 4.304155 1.510095 12 C 3.414591 5.612837 4.303962 3.864249 2.542806 13 C 3.638635 4.651588 3.760809 2.797622 2.713347 14 C 3.891182 4.360766 3.447577 2.934090 2.397460 15 C 3.340564 4.361025 2.934110 3.448013 1.388364 16 H 2.414192 4.930594 2.911053 4.448796 1.089210 17 H 2.329216 5.814775 4.007264 4.630982 2.169062 18 H 3.459847 5.814623 4.630872 4.007080 3.314173 19 H 4.424097 4.929716 4.447999 2.910191 3.791234 20 H 4.789282 4.427631 3.963092 3.144775 3.381594 21 H 3.983713 4.428012 3.144857 3.963627 2.157560 22 H 3.682333 6.605083 4.804225 5.326813 2.128991 23 H 4.471090 6.604794 5.326579 4.803927 3.271375 11 12 13 14 15 11 C 0.000000 12 C 1.542557 0.000000 13 C 2.542822 1.510110 0.000000 14 C 2.911478 2.510934 1.388432 0.000000 15 C 2.510933 2.911445 2.397482 1.407935 0.000000 16 H 2.209873 3.518583 3.791214 3.387413 2.152186 17 H 1.105691 2.189052 3.314071 3.852892 3.403945 18 H 2.189074 1.105691 2.169038 3.403984 3.852926 19 H 3.518612 2.209914 1.089220 2.152250 3.387444 20 H 3.993464 3.477512 2.157615 1.086012 2.167393 21 H 3.477531 3.993440 3.381610 2.167371 1.086019 22 H 1.111289 2.177727 3.271516 3.476444 2.980611 23 H 2.177709 1.111286 2.129033 2.980516 3.476296 16 17 18 19 20 16 H 0.000000 17 H 2.499875 0.000000 18 H 4.182793 2.313978 0.000000 19 H 4.860045 4.182693 2.499846 0.000000 20 H 4.284528 4.936625 4.311430 2.492640 0.000000 21 H 2.492576 4.311413 4.936667 4.284547 2.498776 22 H 2.594536 1.762860 2.892939 4.217037 4.496033 23 H 4.216887 2.892987 1.762854 2.594645 3.812010 21 22 23 21 H 0.000000 22 H 3.812143 0.000000 23 H 4.495896 2.273820 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403855 -0.000254 0.328097 2 6 0 0.622376 0.699879 -0.955641 3 6 0 0.622323 -0.699402 -0.956107 4 1 0 2.237525 -0.000509 1.413276 5 1 0 0.295252 1.414736 -1.686269 6 1 0 0.294800 -1.413888 -1.686896 7 1 0 3.449409 -0.000302 -0.004412 8 8 0 1.748952 -1.164281 -0.244231 9 8 0 1.749220 1.164199 -0.243648 10 6 0 -0.990801 -1.356743 0.290597 11 6 0 -2.081192 -0.770828 -0.574353 12 6 0 -2.080839 0.771729 -0.573859 13 6 0 -0.990032 1.356604 0.291296 14 6 0 -0.599989 0.703461 1.452767 15 6 0 -0.600350 -0.704474 1.452341 16 1 0 -0.836590 -2.430098 0.188096 17 1 0 -2.018802 -1.156206 -1.608831 18 1 0 -2.018400 1.157772 -1.608086 19 1 0 -0.835264 2.429947 0.189409 20 1 0 -0.137903 1.248535 2.270564 21 1 0 -0.138472 -1.250241 2.269803 22 1 0 -3.054797 -1.136374 -0.182649 23 1 0 -3.054234 1.137446 -0.181801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533950 1.0815394 0.9943840 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542627474877 -0.000480024794 0.620013475021 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 4.542627474877 -0.000480024794 0.620013475021 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 4.542627474877 -0.000480024794 0.620013475021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542627474877 -0.000480024794 0.620013475021 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176120103669 1.322579729736 -1.805899771357 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 1.176120103669 1.322579729736 -1.805899771357 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 1.176120103669 1.322579729736 -1.805899771357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176120103669 1.322579729736 -1.805899771357 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176019847697 -1.321678143211 -1.806780383735 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 1.176019847697 -1.321678143211 -1.806780383735 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 1.176019847697 -1.321678143211 -1.806780383735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176019847697 -1.321678143211 -1.806780383735 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.228309327176 -0.000961893013 2.670704590180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.228309327176 -0.000961893013 2.670704590180 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.557945383511 2.673463707404 -3.186586596375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.557945383511 2.673463707404 -3.186586596375 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.557091024166 -2.671860985471 -3.187771454660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.557091024166 -2.671860985471 -3.187771454660 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.518438192017 -0.000570806733 -0.008337471698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.518438192017 -0.000570806733 -0.008337471698 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.305040077679 -2.200172219047 -0.461529703161 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 O8 Shell 22 SP 3 bf 55 - 58 3.305040077679 -2.200172219047 -0.461529703161 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 O8 Shell 23 SP 1 bf 59 - 62 3.305040077679 -2.200172219047 -0.461529703161 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.305040077679 -2.200172219047 -0.461529703161 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305546691498 2.200017286835 -0.460427992825 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 O9 Shell 26 SP 3 bf 70 - 73 3.305546691498 2.200017286835 -0.460427992825 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 O9 Shell 27 SP 1 bf 74 - 77 3.305546691498 2.200017286835 -0.460427992825 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305546691498 2.200017286835 -0.460427992825 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.872342777894 -2.563872493284 0.549148745038 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.872342777894 -2.563872493284 0.549148745038 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.872342777894 -2.563872493284 0.549148745038 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.872342777894 -2.563872493284 0.549148745038 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.932883103581 -1.456653527830 -1.085369873601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.932883103581 -1.456653527830 -1.085369873601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.932883103581 -1.456653527830 -1.085369873601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.932883103581 -1.456653527830 -1.085369873601 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.932215919480 1.458356746510 -1.084436348892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -3.932215919480 1.458356746510 -1.084436348892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -3.932215919480 1.458356746510 -1.084436348892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.932215919480 1.458356746510 -1.084436348892 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.870889383644 2.563610240147 0.550469663605 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 42 SP 3 bf 130 - 133 -1.870889383644 2.563610240147 0.550469663605 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 43 SP 1 bf 134 - 137 -1.870889383644 2.563610240147 0.550469663605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.870889383644 2.563610240147 0.550469663605 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.133814980499 1.329348816526 2.745331764894 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 C14 Shell 46 SP 3 bf 145 - 148 -1.133814980499 1.329348816526 2.745331764894 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 C14 Shell 47 SP 1 bf 149 - 152 -1.133814980499 1.329348816526 2.745331764894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.133814980499 1.329348816526 2.745331764894 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.134497272741 -1.331262746353 2.744526741561 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.134497272741 -1.331262746353 2.744526741561 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.134497272741 -1.331262746353 2.744526741561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.134497272741 -1.331262746353 2.744526741561 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.580926298297 -4.592219497722 0.355449926691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.580926298297 -4.592219497722 0.355449926691 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -3.814983117825 -2.184912409950 -3.040249984097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -3.814983117825 -2.184912409950 -3.040249984097 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -3.814223281746 2.187872287544 -3.038842138128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -3.814223281746 2.187872287544 -3.038842138128 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.578420172429 4.591934545683 0.357931137104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.578420172429 4.591934545683 0.357931137104 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.260598951515 2.359389365498 4.290744127189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.260598951515 2.359389365498 4.290744127189 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.261674385129 -2.362612941888 4.289306045602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.261674385129 -2.362612941888 4.289306045602 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.772729941440 -2.147435286884 -0.345156588445 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 -5.772729941440 -2.147435286884 -0.345156588445 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.771665862337 2.149461788553 -0.343554100685 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 -5.771665862337 2.149461788553 -0.343554100685 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 658.6200417594 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= 9.75D-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) = -500.485119973 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= 1.53D-01 2.19D-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= 3.38D-02 4.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.49D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 384 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 -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18683 -10.18667 -10.16898 Alpha occ. eigenvalues -- -10.16847 -1.08230 -0.99338 -0.83719 -0.75778 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50100 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34228 Alpha occ. eigenvalues -- -0.33182 -0.32311 -0.31943 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18689 Alpha virt. eigenvalues -- 0.00594 0.01910 0.07805 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14145 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17117 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24355 0.24621 Alpha virt. eigenvalues -- 0.30903 0.31323 0.32776 0.36083 0.43472 Alpha virt. eigenvalues -- 0.46751 0.47744 0.49766 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53580 0.53750 0.56728 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58342 0.60442 0.64149 0.65227 0.65948 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72661 0.74492 0.77439 Alpha virt. eigenvalues -- 0.77588 0.80107 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86326 0.86488 0.88053 Alpha virt. eigenvalues -- 0.88422 0.89239 0.89325 0.90784 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08629 1.12204 1.14495 1.14720 Alpha virt. eigenvalues -- 1.19662 1.22471 1.23185 1.24550 1.29753 Alpha virt. eigenvalues -- 1.34490 1.37464 1.43128 1.44014 1.46353 Alpha virt. eigenvalues -- 1.47632 1.48046 1.54393 1.58082 1.63312 Alpha virt. eigenvalues -- 1.65283 1.65752 1.71053 1.72671 1.75633 Alpha virt. eigenvalues -- 1.76377 1.78712 1.85413 1.86717 1.89054 Alpha virt. eigenvalues -- 1.90427 1.93703 1.97113 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01703 2.02785 2.02908 2.07050 2.09499 Alpha virt. eigenvalues -- 2.12022 2.15212 2.17250 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24887 2.28819 2.29745 2.31929 2.32816 Alpha virt. eigenvalues -- 2.36714 2.40699 2.41052 2.44798 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51507 2.54845 2.59471 2.63285 Alpha virt. eigenvalues -- 2.65854 2.68554 2.69543 2.70091 2.73516 Alpha virt. eigenvalues -- 2.75551 2.83981 2.85343 2.86958 2.93928 Alpha virt. eigenvalues -- 3.12537 3.13292 4.01603 4.11851 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28719 4.39003 4.42135 4.46476 Alpha virt. eigenvalues -- 4.52193 4.64574 4.89271 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00017 0.00021 0.04856 -0.00063 0.00000 3 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 4 2PY -0.00031 0.00025 0.00000 0.00000 -0.00012 5 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 6 3S -0.00173 -0.00212 -0.01419 0.00283 0.00000 7 3PX 0.00036 0.00045 0.00099 -0.00136 0.00000 8 3PY 0.00084 -0.00068 0.00000 0.00000 -0.00018 9 3PZ 0.00037 0.00046 0.00022 -0.00067 0.00000 10 4XX 0.00009 0.00011 -0.00869 0.00008 0.00000 11 4YY 0.00027 0.00033 -0.00878 -0.00001 0.00000 12 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 13 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00011 0.00000 0.00000 -0.00002 16 2 C 1S -0.00001 0.00000 -0.00015 0.70146 0.70306 17 2S 0.00004 0.00025 -0.00042 0.03467 0.03585 18 2PX -0.00007 0.00027 0.00001 0.00032 0.00027 19 2PY 0.00001 0.00016 0.00014 0.00022 -0.00013 20 2PZ -0.00005 0.00017 0.00000 0.00053 0.00063 21 3S 0.00035 -0.00207 0.00097 -0.00805 -0.02103 22 3PX 0.00057 -0.00107 0.00072 0.00015 -0.00040 23 3PY 0.00005 -0.00074 -0.00052 -0.00078 0.00507 24 3PZ 0.00045 -0.00069 0.00075 -0.00103 -0.00367 25 4XX -0.00005 0.00013 0.00007 -0.00633 -0.00606 26 4YY -0.00011 0.00008 -0.00004 -0.00637 -0.00573 27 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 28 4XY 0.00001 0.00009 -0.00004 0.00007 -0.00005 29 4XZ -0.00002 0.00007 0.00015 0.00017 0.00015 30 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 31 3 C 1S 0.00000 -0.00001 -0.00015 0.70270 -0.70182 32 2S 0.00024 0.00009 -0.00042 0.03473 -0.03579 33 2PX 0.00028 -0.00002 0.00001 0.00032 -0.00027 34 2PY -0.00015 -0.00004 -0.00014 -0.00022 -0.00013 35 2PZ 0.00017 -0.00001 0.00000 0.00053 -0.00063 36 3S -0.00210 -0.00007 0.00097 -0.00808 0.02101 37 3PX -0.00116 0.00034 0.00072 0.00015 0.00040 38 3PY 0.00073 0.00010 0.00052 0.00078 0.00507 39 3PZ -0.00077 0.00030 0.00075 -0.00104 0.00367 40 4XX 0.00014 -0.00002 0.00007 -0.00634 0.00605 41 4YY 0.00010 -0.00009 -0.00004 -0.00638 0.00572 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 0.00600 43 4XY -0.00009 -0.00003 0.00004 -0.00007 -0.00005 44 4XZ 0.00008 -0.00001 0.00015 0.00017 -0.00015 45 4YZ -0.00006 -0.00003 -0.00001 0.00011 -0.00003 46 4 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 47 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 49 2S 0.00011 0.00010 0.00034 0.00161 0.00052 50 6 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 51 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 52 7 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 53 2S 0.00005 0.00006 0.00242 0.00011 0.00000 54 8 O 1S 0.98759 0.10083 -0.00008 -0.00004 0.00015 55 2S 0.02559 0.00267 -0.00008 0.00002 0.00046 56 2PX -0.00024 -0.00002 -0.00008 0.00008 -0.00005 57 2PY 0.00085 0.00007 0.00000 0.00003 0.00004 58 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 59 3S 0.01297 0.00117 0.00171 0.00047 -0.00429 60 3PX -0.00039 0.00006 0.00059 -0.00046 0.00080 61 3PY 0.00037 0.00014 -0.00011 -0.00059 -0.00050 62 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 63 4XX -0.00815 -0.00081 -0.00019 -0.00020 0.00042 64 4YY -0.00822 -0.00087 -0.00051 -0.00005 0.00042 65 4ZZ -0.00815 -0.00081 -0.00007 -0.00009 0.00036 66 4XY -0.00001 0.00001 -0.00017 0.00008 -0.00015 67 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 68 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 69 9 O 1S -0.10082 0.98759 -0.00008 -0.00004 -0.00015 70 2S -0.00255 0.02560 -0.00008 0.00002 -0.00046 71 2PX 0.00003 -0.00024 -0.00008 0.00008 0.00005 72 2PY 0.00010 -0.00085 0.00000 -0.00003 0.00004 73 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 74 3S -0.00147 0.01294 0.00171 0.00046 0.00429 75 3PX 0.00014 -0.00037 0.00059 -0.00046 -0.00080 76 3PY -0.00006 -0.00039 0.00011 0.00060 -0.00050 77 3PZ 0.00003 -0.00015 0.00043 -0.00024 -0.00001 78 4XX 0.00085 -0.00815 -0.00019 -0.00020 -0.00042 79 4YY 0.00081 -0.00823 -0.00051 -0.00005 -0.00042 80 4ZZ 0.00085 -0.00814 -0.00007 -0.00008 -0.00036 81 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 82 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 83 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 84 10 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 85 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 86 2PX 0.00007 0.00001 0.00002 -0.00004 -0.00003 87 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 88 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 89 3S 0.00092 -0.00021 -0.00123 0.00201 -0.00438 90 3PX -0.00024 -0.00010 -0.00029 0.00111 -0.00154 91 3PY 0.00034 -0.00013 -0.00060 0.00031 -0.00116 92 3PZ -0.00032 -0.00012 -0.00042 -0.00013 -0.00011 93 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 94 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 95 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 96 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 97 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 98 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 99 11 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 100 2S 0.00014 -0.00001 -0.00005 -0.00012 0.00011 101 2PX 0.00001 -0.00001 -0.00001 -0.00014 0.00013 102 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 103 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 104 3S -0.00099 0.00018 0.00014 0.00028 0.00031 105 3PX -0.00050 0.00012 0.00023 0.00037 -0.00039 106 3PY -0.00005 0.00014 0.00017 -0.00004 0.00019 107 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 108 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 109 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 110 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 111 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 112 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 113 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 114 12 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 115 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 116 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 117 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 118 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 119 3S 0.00037 -0.00093 0.00014 0.00028 -0.00031 120 3PX 0.00021 -0.00047 0.00023 0.00036 0.00039 121 3PY -0.00015 0.00002 -0.00017 0.00004 0.00019 122 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 123 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 124 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 125 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 126 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 127 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 128 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 129 13 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 130 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 131 2PX 0.00000 0.00007 0.00002 -0.00004 0.00003 132 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 133 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 134 3S -0.00039 0.00086 -0.00123 0.00201 0.00438 135 3PX -0.00005 -0.00026 -0.00029 0.00110 0.00155 136 3PY 0.00020 -0.00031 0.00060 -0.00031 -0.00116 137 3PZ -0.00005 -0.00034 -0.00042 -0.00013 0.00011 138 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 139 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 140 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 141 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 142 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 143 4YZ 0.00000 0.00002 0.00001 0.00001 0.00004 144 14 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 145 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 146 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 147 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 148 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 149 3S 0.00074 -0.00055 0.00132 -0.00004 0.00142 150 3PX 0.00005 -0.00004 0.00006 0.00006 0.00032 151 3PY -0.00021 0.00019 0.00025 -0.00030 -0.00161 152 3PZ -0.00022 0.00021 -0.00036 -0.00015 0.00004 153 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 154 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 155 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 156 4XY -0.00002 0.00001 0.00002 -0.00006 -0.00008 157 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 158 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 159 15 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 160 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 161 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 162 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 163 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 164 3S -0.00069 0.00062 0.00131 -0.00004 -0.00142 165 3PX -0.00005 0.00004 0.00006 0.00006 -0.00032 166 3PY 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0.72144 88 2PZ 0.68655 89 3S 0.59460 90 3PX 0.30065 91 3PY 0.25807 92 3PZ 0.26730 93 4XX -0.01312 94 4YY 0.01112 95 4ZZ -0.00681 96 4XY 0.00435 97 4XZ 0.00835 98 4YZ 0.00663 99 11 C 1S 1.99221 100 2S 0.68115 101 2PX 0.70430 102 2PY 0.68831 103 2PZ 0.70885 104 3S 0.58526 105 3PX 0.30527 106 3PY 0.26731 107 3PZ 0.31052 108 4XX 0.00286 109 4YY -0.00231 110 4ZZ 0.00533 111 4XY 0.00729 112 4XZ 0.00598 113 4YZ 0.00733 114 12 C 1S 1.99221 115 2S 0.68115 116 2PX 0.70430 117 2PY 0.68831 118 2PZ 0.70885 119 3S 0.58525 120 3PX 0.30522 121 3PY 0.26735 122 3PZ 0.31051 123 4XX 0.00285 124 4YY -0.00231 125 4ZZ 0.00532 126 4XY 0.00729 127 4XZ 0.00599 128 4YZ 0.00733 129 13 C 1S 1.99276 130 2S 0.70020 131 2PX 0.62547 132 2PY 0.72146 133 2PZ 0.68648 134 3S 0.59463 135 3PX 0.30054 136 3PY 0.25813 137 3PZ 0.26731 138 4XX -0.01311 139 4YY 0.01112 140 4ZZ -0.00681 141 4XY 0.00435 142 4XZ 0.00835 143 4YZ 0.00663 144 14 C 1S 1.99202 145 2S 0.70497 146 2PX 0.62054 147 2PY 0.74794 148 2PZ 0.71272 149 3S 0.50205 150 3PX 0.40156 151 3PY 0.19983 152 3PZ 0.21557 153 4XX -0.01877 154 4YY 0.00145 155 4ZZ 0.00194 156 4XY 0.00682 157 4XZ 0.00540 158 4YZ 0.01181 159 15 C 1S 1.99202 160 2S 0.70498 161 2PX 0.62052 162 2PY 0.74795 163 2PZ 0.71274 164 3S 0.50201 165 3PX 0.40151 166 3PY 0.19985 167 3PZ 0.21556 168 4XX -0.01877 169 4YY 0.00146 170 4ZZ 0.00194 171 4XY 0.00682 172 4XZ 0.00540 173 4YZ 0.01181 174 16 H 1S 0.53324 175 2S 0.33864 176 17 H 1S 0.53124 177 2S 0.34273 178 18 H 1S 0.53124 179 2S 0.34274 180 19 H 1S 0.53324 181 2S 0.33862 182 20 H 1S 0.53330 183 2S 0.34518 184 21 H 1S 0.53330 185 2S 0.34518 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669247 -0.053338 -0.053331 0.361525 0.005551 0.005552 2 C -0.053338 4.932074 0.471445 0.003747 0.367978 -0.040682 3 C -0.053331 0.471445 4.931955 0.003752 -0.040674 0.367985 4 H 0.361525 0.003747 0.003752 0.626100 -0.000345 -0.000344 5 H 0.005551 0.367978 -0.040674 -0.000345 0.562710 -0.001621 6 H 0.005552 -0.040682 0.367985 -0.000344 -0.001621 0.562675 7 H 0.355665 0.004159 0.004155 -0.059682 0.000066 0.000066 8 O 0.250633 -0.036303 0.226601 -0.044658 0.002059 -0.034805 9 O 0.250649 0.226581 -0.036299 -0.044660 -0.034810 0.002058 10 C 0.000365 -0.012644 0.159145 0.001403 0.002270 -0.034850 11 C -0.000034 -0.012985 -0.025130 -0.000039 0.000141 -0.002550 12 C -0.000034 -0.025181 -0.012996 -0.000039 -0.002549 0.000143 13 C 0.000364 0.159213 -0.012663 0.001405 -0.034870 0.002271 14 C -0.000108 -0.021724 -0.036105 -0.000764 0.000174 0.001387 15 C -0.000111 -0.036067 -0.021683 -0.000763 0.001386 0.000168 16 H -0.000118 0.001638 -0.014495 -0.000006 -0.000062 -0.000544 17 H -0.000011 0.000641 -0.006431 -0.000003 -0.000586 0.008631 18 H -0.000011 -0.006429 0.000642 -0.000003 0.008632 -0.000586 19 H -0.000118 -0.014520 0.001641 -0.000006 -0.000548 -0.000062 20 H -0.000236 0.000657 0.000524 0.001129 -0.000176 0.000013 21 H -0.000235 0.000524 0.000658 0.001128 0.000013 -0.000176 22 H 0.000001 0.000493 0.002910 0.000002 0.000025 -0.000344 23 H 0.000001 0.002913 0.000493 0.000002 -0.000344 0.000025 7 8 9 10 11 12 1 C 0.355665 0.250633 0.250649 0.000365 -0.000034 -0.000034 2 C 0.004159 -0.036303 0.226581 -0.012644 -0.012985 -0.025181 3 C 0.004155 0.226601 -0.036299 0.159145 -0.025130 -0.012996 4 H -0.059682 -0.044658 -0.044660 0.001403 -0.000039 -0.000039 5 H 0.000066 0.002059 -0.034810 0.002270 0.000141 -0.002549 6 H 0.000066 -0.034805 0.002058 -0.034850 -0.002550 0.000143 7 H 0.620089 -0.037542 -0.037544 -0.000134 0.000005 0.000005 8 O -0.037542 8.234611 -0.040881 -0.032985 0.000865 0.000257 9 O -0.037544 -0.040881 8.234678 -0.000165 0.000257 0.000868 10 C -0.000134 -0.032985 -0.000165 5.034215 0.365921 -0.038520 11 C 0.000005 0.000865 0.000257 0.365921 5.086037 0.334346 12 C 0.000005 0.000257 0.000868 -0.038520 0.334346 5.086122 13 C -0.000134 -0.000168 -0.033014 -0.023543 -0.038508 0.365875 14 C 0.000462 0.002960 0.003094 -0.040495 -0.029301 -0.024936 15 C 0.000462 0.003093 0.002950 0.527969 -0.024938 -0.029295 16 H 0.000001 0.001670 -0.000020 0.361982 -0.051165 0.005494 17 H 0.000000 0.000187 -0.000005 -0.039161 0.359017 -0.030677 18 H 0.000000 -0.000005 0.000187 0.002021 -0.030678 0.359015 19 H 0.000001 -0.000020 0.001674 0.000279 0.005494 -0.051153 20 H -0.000005 -0.000046 0.000095 0.005936 -0.000131 0.005175 21 H -0.000005 0.000094 -0.000046 -0.050515 0.005176 -0.000131 22 H 0.000000 -0.000042 -0.000001 -0.033031 0.363292 -0.035442 23 H 0.000000 -0.000001 -0.000042 0.002071 -0.035437 0.363280 13 14 15 16 17 18 1 C 0.000364 -0.000108 -0.000111 -0.000118 -0.000011 -0.000011 2 C 0.159213 -0.021724 -0.036067 0.001638 0.000641 -0.006429 3 C -0.012663 -0.036105 -0.021683 -0.014495 -0.006431 0.000642 4 H 0.001405 -0.000764 -0.000763 -0.000006 -0.000003 -0.000003 5 H -0.034870 0.000174 0.001386 -0.000062 -0.000586 0.008632 6 H 0.002271 0.001387 0.000168 -0.000544 0.008631 -0.000586 7 H -0.000134 0.000462 0.000462 0.000001 0.000000 0.000000 8 O -0.000168 0.002960 0.003093 0.001670 0.000187 -0.000005 9 O -0.033014 0.003094 0.002950 -0.000020 -0.000005 0.000187 10 C -0.023543 -0.040495 0.527969 0.361982 -0.039161 0.002021 11 C -0.038508 -0.029301 -0.024938 -0.051165 0.359017 -0.030678 12 C 0.365875 -0.024936 -0.029295 0.005494 -0.030677 0.359015 13 C 5.034266 0.527902 -0.040481 0.000279 0.002019 -0.039166 14 C 0.527902 4.882768 0.551402 0.006847 0.000771 0.004052 15 C -0.040481 0.551402 4.882564 -0.036892 0.004050 0.000770 16 H 0.000279 0.006847 -0.036892 0.607342 -0.001366 -0.000179 17 H 0.002019 0.000771 0.004050 -0.001366 0.627276 -0.012257 18 H -0.039166 0.004052 0.000770 -0.000179 -0.012257 0.627275 19 H 0.361977 -0.036889 0.006847 -0.000004 -0.000179 -0.001365 20 H -0.050512 0.368955 -0.050666 -0.000140 0.000015 -0.000175 21 H 0.005935 -0.050672 0.368953 -0.007364 -0.000175 0.000015 22 H 0.002074 0.002365 -0.006290 -0.000897 -0.042686 0.004905 23 H -0.033016 -0.006291 0.002366 -0.000119 0.004905 -0.042679 19 20 21 22 23 1 C -0.000118 -0.000236 -0.000235 0.000001 0.000001 2 C -0.014520 0.000657 0.000524 0.000493 0.002913 3 C 0.001641 0.000524 0.000658 0.002910 0.000493 4 H -0.000006 0.001129 0.001128 0.000002 0.000002 5 H -0.000548 -0.000176 0.000013 0.000025 -0.000344 6 H -0.000062 0.000013 -0.000176 -0.000344 0.000025 7 H 0.000001 -0.000005 -0.000005 0.000000 0.000000 8 O -0.000020 -0.000046 0.000094 -0.000042 -0.000001 9 O 0.001674 0.000095 -0.000046 -0.000001 -0.000042 10 C 0.000279 0.005936 -0.050515 -0.033031 0.002071 11 C 0.005494 -0.000131 0.005176 0.363292 -0.035437 12 C -0.051153 0.005175 -0.000131 -0.035442 0.363280 13 C 0.361977 -0.050512 0.005935 0.002074 -0.033016 14 C -0.036889 0.368955 -0.050672 0.002365 -0.006291 15 C 0.006847 -0.050666 0.368953 -0.006290 0.002366 16 H -0.000004 -0.000140 -0.007364 -0.000897 -0.000119 17 H -0.000179 0.000015 -0.000175 -0.042686 0.004905 18 H -0.001365 -0.000175 0.000015 0.004905 -0.042679 19 H 0.607328 -0.007362 -0.000140 -0.000119 -0.000899 20 H -0.007362 0.612690 -0.007235 0.000005 -0.000024 21 H -0.000140 -0.007235 0.612699 -0.000024 0.000005 22 H -0.000119 0.000005 -0.000024 0.608941 -0.011027 23 H -0.000899 -0.000024 0.000005 -0.011027 0.608928 Mulliken charges: 1 1 C 0.208130 2 C 0.087810 3 C 0.087899 4 H 0.151121 5 H 0.165578 6 H 0.165590 7 H 0.149910 8 O -0.495575 9 O -0.495606 10 C -0.157534 11 C -0.269652 12 C -0.269626 13 C -0.157505 14 C -0.105855 15 C -0.105795 16 H 0.128117 17 H 0.126025 18 H 0.126021 19 H 0.128142 20 H 0.121513 21 H 0.121515 22 H 0.144888 23 H 0.144888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509161 2 C 0.253389 3 C 0.253489 8 O -0.495575 9 O -0.495606 10 C -0.029417 11 C 0.001261 12 C 0.001282 13 C -0.029363 14 C 0.015658 15 C 0.015721 APT charges: 1 1 C -0.524144 2 C -0.353684 3 C -0.353649 4 H 0.304462 5 H 0.483217 6 H 0.483171 7 H 0.634345 8 O -0.333019 9 O -0.333090 10 C -0.482118 11 C -0.945939 12 C -0.945927 13 C -0.482061 14 C -0.497426 15 C -0.497298 16 H 0.466513 17 H 0.407777 18 H 0.407782 19 H 0.466431 20 H 0.489185 21 H 0.489199 22 H 0.558147 23 H 0.558124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414664 2 C 0.129534 3 C 0.129522 8 O -0.333019 9 O -0.333090 10 C -0.015605 11 C 0.019985 12 C 0.019979 13 C -0.015630 14 C -0.008241 15 C -0.008099 Electronic spatial extent (au): = 1410.8011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0001 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6258 YY= -66.2825 ZZ= -62.7808 XY= -0.0011 XZ= 3.8741 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7194 ZZ= 1.7822 XY= -0.0011 XZ= 3.8741 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3716 YYY= 0.0017 ZZZ= -3.1532 XYY= -4.3859 XXY= -0.0053 XXZ= 2.3018 XZZ= 9.8010 YZZ= -0.0024 YYZ= -2.9596 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6082 YYYY= -455.1688 ZZZZ= -374.2069 XXXY= -0.0173 XXXZ= 9.5813 YYYX= 0.0069 YYYZ= -0.0035 ZZZX= 10.5933 ZZZY= 0.0028 XXYY= -266.3599 XXZZ= -239.5675 YYZZ= -133.2996 XXYZ= -0.0008 YYXZ= 2.6260 ZZXY= 0.0010 N-N= 6.586200417594D+02 E-N=-2.482309220995D+03 KE= 4.957893129730D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027135 2 O -19.163888 29.027144 3 O -10.286456 15.889739 4 O -10.242679 15.882569 5 O -10.242143 15.893710 6 O -10.187139 15.884419 7 O -10.187125 15.886636 8 O -10.186834 15.885194 9 O -10.186668 15.891327 10 O -10.168976 15.876891 11 O -10.168467 15.886274 12 O -1.082299 2.281158 13 O -0.993379 2.765542 14 O -0.837190 1.387744 15 O -0.757777 1.701641 16 O -0.738129 1.479141 17 O -0.733937 1.508576 18 O -0.638604 1.878891 19 O -0.608255 1.658122 20 O -0.605046 1.474487 21 O -0.588944 1.404249 22 O -0.528074 1.220312 23 O -0.500995 1.094817 24 O -0.491869 1.131481 25 O -0.473681 1.379872 26 O -0.455842 1.073798 27 O -0.443110 1.579150 28 O -0.425378 1.499212 29 O -0.410440 1.463130 30 O -0.399143 1.225089 31 O -0.392713 1.412600 32 O -0.383719 1.619244 33 O -0.360423 1.478100 34 O -0.355812 1.406814 35 O -0.342281 2.175762 36 O -0.331817 1.831831 37 O -0.323111 1.599554 38 O -0.319427 1.390259 39 O -0.273352 1.543233 40 O -0.198838 1.477197 41 O -0.186885 1.722614 42 V 0.005937 1.530720 43 V 0.019103 1.559128 44 V 0.078055 0.905430 45 V 0.101095 1.301926 46 V 0.106975 1.766001 47 V 0.113307 0.960024 48 V 0.129689 1.412474 49 V 0.136541 1.020836 50 V 0.141446 1.650892 51 V 0.145589 1.326779 52 V 0.165779 1.507001 53 V 0.171166 1.266097 54 V 0.177469 2.081512 55 V 0.186054 1.325736 56 V 0.193998 1.257291 57 V 0.201060 1.189928 58 V 0.204925 1.857755 59 V 0.242647 1.294888 60 V 0.243548 1.344101 61 V 0.246205 1.479968 62 V 0.309028 1.659773 63 V 0.313232 1.479178 64 V 0.327763 1.970301 65 V 0.360835 2.360082 66 V 0.434717 1.985492 67 V 0.467515 1.773558 68 V 0.477436 1.914431 69 V 0.497655 1.773132 70 V 0.506216 2.037271 71 V 0.524943 2.185295 72 V 0.535797 2.539181 73 V 0.537503 1.838450 74 V 0.567277 1.920528 75 V 0.568550 2.043493 76 V 0.577420 1.970598 77 V 0.583415 2.334137 78 V 0.604418 2.045947 79 V 0.641487 2.022261 80 V 0.652265 2.614842 81 V 0.659482 2.489197 82 V 0.688213 2.482656 83 V 0.702196 2.264432 84 V 0.726609 2.406923 85 V 0.744922 2.523615 86 V 0.774395 2.631321 87 V 0.775881 2.353751 88 V 0.801068 2.693014 89 V 0.816251 2.476561 90 V 0.837229 2.554500 91 V 0.837938 2.585409 92 V 0.848580 2.554582 93 V 0.848769 2.770708 94 V 0.863255 2.746282 95 V 0.864882 2.527235 96 V 0.880525 2.371130 97 V 0.884216 2.798481 98 V 0.892391 2.699164 99 V 0.893251 2.452471 100 V 0.907836 2.747500 101 V 0.938240 2.572102 102 V 0.944828 2.524443 103 V 0.954398 2.755010 104 V 0.962545 2.530168 105 V 0.982521 2.441649 106 V 1.029859 2.689943 107 V 1.064484 2.450834 108 V 1.086294 2.993897 109 V 1.122037 2.877034 110 V 1.144947 2.503289 111 V 1.147195 2.554312 112 V 1.196623 2.585916 113 V 1.224710 2.451345 114 V 1.231848 2.876611 115 V 1.245504 2.478552 116 V 1.297528 2.511596 117 V 1.344902 2.607731 118 V 1.374644 3.124292 119 V 1.431279 2.578145 120 V 1.440142 2.656796 121 V 1.463532 2.576059 122 V 1.476319 2.705561 123 V 1.480457 2.654515 124 V 1.543927 2.793814 125 V 1.580822 2.916076 126 V 1.633123 2.802644 127 V 1.652830 2.866691 128 V 1.657516 2.802616 129 V 1.710534 2.860715 130 V 1.726715 2.975176 131 V 1.756335 2.871209 132 V 1.763765 3.101066 133 V 1.787120 3.000202 134 V 1.854131 3.079396 135 V 1.867166 3.244019 136 V 1.890544 3.359291 137 V 1.904275 3.244960 138 V 1.937033 3.850850 139 V 1.971127 3.351533 140 V 1.985229 3.390114 141 V 1.994319 3.627149 142 V 2.017033 3.348503 143 V 2.027855 3.710273 144 V 2.029078 3.573691 145 V 2.070499 3.515188 146 V 2.094988 3.415764 147 V 2.120222 3.509865 148 V 2.152124 3.659978 149 V 2.172498 3.669021 150 V 2.198752 3.524728 151 V 2.241588 3.550325 152 V 2.248872 3.642853 153 V 2.288190 3.667218 154 V 2.297454 3.636096 155 V 2.319294 3.622480 156 V 2.328163 3.671752 157 V 2.367137 3.732674 158 V 2.406993 3.698390 159 V 2.410523 3.830483 160 V 2.447983 3.862688 161 V 2.458532 3.838937 162 V 2.462216 3.861160 163 V 2.515070 3.921305 164 V 2.548448 4.010420 165 V 2.594706 4.321069 166 V 2.632854 4.380116 167 V 2.658541 4.255524 168 V 2.685539 4.264642 169 V 2.695430 4.394449 170 V 2.700907 4.329105 171 V 2.735162 4.248721 172 V 2.755509 4.280848 173 V 2.839806 4.447724 174 V 2.853429 4.626963 175 V 2.869581 4.634595 176 V 2.939277 4.755979 177 V 3.125368 4.954051 178 V 3.132916 4.821580 179 V 4.016027 10.859668 180 V 4.118513 10.602593 181 V 4.151392 10.153267 182 V 4.247234 10.260205 183 V 4.287192 10.375271 184 V 4.390031 10.569017 185 V 4.421345 10.507934 186 V 4.464758 10.424840 187 V 4.521930 10.546784 188 V 4.645741 10.712878 189 V 4.892709 11.636756 Total kinetic energy from orbitals= 4.957893129730D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.791 0.013 173.579 -16.424 0.009 165.685 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 0.022880815 -0.000013596 -0.021309271 2 6 -0.004278146 -0.014721239 0.020506569 3 6 -0.004282725 0.014731589 0.020503045 4 1 -0.008495882 0.000002859 -0.002824573 5 1 -0.000364212 0.003913320 -0.011775488 6 1 -0.000375555 -0.003915571 -0.011780302 7 1 -0.000565454 0.000000983 0.007632506 8 8 -0.004002360 -0.018066826 -0.000469640 9 8 -0.004005267 0.018081507 -0.000477655 10 6 -0.011014469 -0.001677260 -0.018271671 11 6 0.014053085 0.008923377 -0.000101812 12 6 0.014057305 -0.008938894 -0.000095078 13 6 -0.011031239 0.001687569 -0.018252300 14 6 0.004978157 0.015238395 0.013660335 15 6 0.004951712 -0.015258722 0.013694005 16 1 0.001647968 0.000163788 0.003613503 17 1 -0.000767393 0.000228781 0.004954027 18 1 -0.000765982 -0.000219635 0.004952398 19 1 0.001660934 -0.000157667 0.003622167 20 1 -0.001473736 -0.000386705 -0.000136694 21 1 -0.001468649 0.000387528 -0.000138477 22 1 -0.005668661 -0.002520778 -0.003753743 23 1 -0.005670246 0.002517195 -0.003751849 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880815 RMS 0.009303641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476435 RMS 0.003592060 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 0.00022 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02300 Eigenvalues --- 0.02372 0.02530 0.02905 0.03346 0.03488 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05196 0.05539 0.07207 0.07279 0.07505 Eigenvalues --- 0.07653 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09588 0.10109 0.10658 0.10978 0.11817 Eigenvalues --- 0.11895 0.12700 0.14579 0.18653 0.19127 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32182 0.32741 0.33971 0.35272 0.35276 Eigenvalues --- 0.35973 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41534 0.41737 0.43877 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.55192 0.55177 -0.18636 0.18634 -0.14238 D29 R5 D75 D51 D76 1 0.14234 -0.13191 -0.12184 0.12181 -0.12042 RFO step: Lambda0=4.232391882D-03 Lambda=-1.19758072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03930549 RMS(Int)= 0.00049614 Iteration 2 RMS(Cart)= 0.00048819 RMS(Int)= 0.00016088 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.74591 -0.01547 0.00000 -0.04364 -0.04344 2.70247 R4 2.74589 -0.01548 0.00000 -0.04366 -0.04345 2.70244 R5 2.64426 0.00254 0.00000 -0.02279 -0.02263 2.62163 R6 2.02813 0.00530 0.00000 0.00885 0.00885 2.03699 R7 2.66733 -0.00892 0.00000 -0.03077 -0.03085 2.63647 R8 4.04684 0.00083 0.00000 0.18376 0.18389 4.23072 R9 2.02810 0.00530 0.00000 0.00886 0.00886 2.03697 R10 2.66724 -0.00893 0.00000 -0.03075 -0.03084 2.63641 R11 4.04796 0.00083 0.00000 0.18355 0.18367 4.23163 R12 2.85367 0.00361 0.00000 0.00563 0.00559 2.85925 R13 2.62363 0.01191 0.00000 -0.00454 -0.00468 2.61895 R14 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R15 2.91501 0.00339 0.00000 0.01877 0.01865 2.93366 R16 2.08945 -0.00451 0.00000 -0.01015 -0.01015 2.07930 R17 2.10003 -0.00712 0.00000 -0.01743 -0.01743 2.08260 R18 2.85369 0.00361 0.00000 0.00562 0.00558 2.85927 R19 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R20 2.10003 -0.00712 0.00000 -0.01743 -0.01743 2.08259 R21 2.62376 0.01188 0.00000 -0.00461 -0.00475 2.61901 R22 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R23 2.66061 -0.01157 0.00000 0.00281 0.00252 2.66313 R24 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R25 2.05228 0.00072 0.00000 0.00191 0.00191 2.05419 A1 2.03079 -0.00764 0.00000 -0.07372 -0.07364 1.95716 A2 1.89743 0.00170 0.00000 0.01530 0.01500 1.91243 A3 1.89744 0.00171 0.00000 0.01532 0.01502 1.91246 A4 1.88610 0.00076 0.00000 0.01878 0.01839 1.90449 A5 1.88611 0.00076 0.00000 0.01877 0.01838 1.90450 A6 1.85869 0.00365 0.00000 0.01217 0.01208 1.87077 A7 2.29941 -0.00319 0.00000 -0.03803 -0.03811 2.26129 A8 1.90621 -0.00307 0.00000 -0.00139 -0.00147 1.90474 A9 1.88266 -0.00062 0.00000 -0.00887 -0.00865 1.87401 A10 1.94725 0.00303 0.00000 0.03835 0.03848 1.98572 A11 1.53342 0.00226 0.00000 0.00123 0.00039 1.53381 A12 1.77879 0.00560 0.00000 0.01673 0.01665 1.79544 A13 2.29960 -0.00319 0.00000 -0.03808 -0.03816 2.26143 A14 1.90622 -0.00306 0.00000 -0.00136 -0.00144 1.90478 A15 1.88252 -0.00063 0.00000 -0.00888 -0.00866 1.87386 A16 1.94739 0.00302 0.00000 0.03830 0.03842 1.98582 A17 1.53298 0.00227 0.00000 0.00134 0.00051 1.53349 A18 1.77878 0.00560 0.00000 0.01675 0.01666 1.79545 A19 1.86979 0.00119 0.00000 -0.00282 -0.00283 1.86697 A20 1.86976 0.00120 0.00000 -0.00279 -0.00280 1.86696 A21 1.66226 0.00103 0.00000 -0.01264 -0.01280 1.64946 A22 1.70222 0.00252 0.00000 0.00318 0.00319 1.70542 A23 1.71228 0.00001 0.00000 0.00307 0.00326 1.71554 A24 2.09447 0.00005 0.00000 0.00587 0.00602 2.10049 A25 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A26 2.09659 -0.00076 0.00000 -0.00754 -0.00768 2.08891 A27 1.96888 -0.00151 0.00000 -0.00030 -0.00050 1.96837 A28 1.93897 -0.00149 0.00000 -0.00835 -0.00827 1.93070 A29 1.87873 0.00170 0.00000 0.00320 0.00326 1.88198 A30 1.92712 0.00172 0.00000 0.00919 0.00918 1.93630 A31 1.90607 0.00022 0.00000 -0.00333 -0.00319 1.90288 A32 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83794 A33 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A34 1.92715 0.00171 0.00000 0.00917 0.00916 1.93630 A35 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A36 1.93892 -0.00148 0.00000 -0.00831 -0.00824 1.93068 A37 1.87877 0.00169 0.00000 0.00317 0.00323 1.88199 A38 1.83854 -0.00054 0.00000 -0.00056 -0.00059 1.83795 A39 1.66243 0.00103 0.00000 -0.01267 -0.01284 1.64959 A40 1.70249 0.00252 0.00000 0.00313 0.00315 1.70564 A41 1.71201 0.00002 0.00000 0.00314 0.00333 1.71534 A42 2.09438 0.00006 0.00000 0.00591 0.00606 2.10043 A43 2.01607 -0.00078 0.00000 0.00426 0.00424 2.02032 A44 2.09658 -0.00077 0.00000 -0.00755 -0.00769 2.08889 A45 2.06019 -0.00029 0.00000 0.00497 0.00482 2.06501 A46 2.10989 -0.00011 0.00000 -0.00749 -0.00757 2.10232 A47 2.09699 0.00014 0.00000 -0.00218 -0.00229 2.09469 A48 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06505 A49 2.10989 -0.00011 0.00000 -0.00750 -0.00758 2.10231 A50 2.09694 0.00015 0.00000 -0.00215 -0.00227 2.09467 D1 1.88900 0.00396 0.00000 0.05219 0.05241 1.94141 D2 -2.17547 -0.00393 0.00000 -0.01701 -0.01729 -2.19275 D3 -0.15264 -0.00083 0.00000 0.02008 0.02008 -0.13256 D4 -1.88888 -0.00396 0.00000 -0.05220 -0.05242 -1.94130 D5 2.17557 0.00394 0.00000 0.01700 0.01727 2.19284 D6 0.15275 0.00084 0.00000 -0.02009 -0.02010 0.13265 D7 -0.00055 0.00000 0.00000 0.00015 0.00015 -0.00041 D8 2.55528 -0.00565 0.00000 0.01344 0.01316 2.56844 D9 -1.80798 -0.00091 0.00000 0.02787 0.02754 -1.78044 D10 -2.55564 0.00565 0.00000 -0.01333 -0.01305 -2.56869 D11 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D12 1.92012 0.00474 0.00000 0.01440 0.01435 1.93446 D13 1.80755 0.00091 0.00000 -0.02773 -0.02740 1.78015 D14 -1.91980 -0.00474 0.00000 -0.01444 -0.01439 -1.93419 D15 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D16 -0.09669 -0.00019 0.00000 0.01350 0.01340 -0.08328 D17 -2.77819 0.00603 0.00000 0.02778 0.02787 -2.75033 D18 1.89182 0.00059 0.00000 0.01092 0.01100 1.90281 D19 -1.11686 -0.00138 0.00000 -0.00774 -0.00775 -1.12461 D20 0.99920 -0.00063 0.00000 -0.00376 -0.00365 0.99555 D21 3.12884 -0.00079 0.00000 -0.01004 -0.01003 3.11880 D22 1.21268 -0.00406 0.00000 -0.05060 -0.05066 1.16202 D23 -2.95444 -0.00331 0.00000 -0.04662 -0.04657 -3.00100 D24 -0.82480 -0.00347 0.00000 -0.05291 -0.05295 -0.87775 D25 -3.12275 -0.00025 0.00000 -0.01039 -0.01026 -3.13302 D26 -1.00669 0.00051 0.00000 -0.00641 -0.00617 -1.01285 D27 1.12295 0.00034 0.00000 -0.01269 -0.01255 1.11040 D28 0.09638 0.00018 0.00000 -0.01345 -0.01335 0.08303 D29 2.77850 -0.00603 0.00000 -0.02785 -0.02794 2.75056 D30 -1.89197 -0.00058 0.00000 -0.01087 -0.01095 -1.90292 D31 1.11667 0.00138 0.00000 0.00774 0.00775 1.12442 D32 -0.99941 0.00063 0.00000 0.00378 0.00367 -0.99574 D33 -3.12905 0.00079 0.00000 0.01007 0.01005 -3.11900 D34 -1.21287 0.00406 0.00000 0.05060 0.05067 -1.16220 D35 2.95424 0.00331 0.00000 0.04664 0.04659 3.00083 D36 0.82460 0.00347 0.00000 0.05292 0.05297 0.87757 D37 3.12251 0.00025 0.00000 0.01042 0.01030 3.13281 D38 1.00643 -0.00050 0.00000 0.00646 0.00622 1.01266 D39 -1.12321 -0.00034 0.00000 0.01275 0.01260 -1.11060 D40 -1.18871 -0.00060 0.00000 -0.01623 -0.01603 -1.20474 D41 0.98594 -0.00063 0.00000 -0.01077 -0.01069 0.97525 D42 2.99046 -0.00109 0.00000 -0.01405 -0.01393 2.97653 D43 0.58847 0.00301 0.00000 -0.01893 -0.01886 0.56962 D44 2.76313 0.00298 0.00000 -0.01348 -0.01352 2.74961 D45 -1.51554 0.00251 0.00000 -0.01675 -0.01676 -1.53230 D46 -2.96155 -0.00098 0.00000 -0.01411 -0.01399 -2.97554 D47 -0.78690 -0.00101 0.00000 -0.00865 -0.00865 -0.79555 D48 1.21762 -0.00147 0.00000 -0.01193 -0.01189 1.20573 D49 1.13608 -0.00077 0.00000 0.00666 0.00646 1.14254 D50 -1.81384 0.00074 0.00000 0.03442 0.03426 -1.77958 D51 -0.61847 -0.00355 0.00000 0.01821 0.01817 -0.60029 D52 2.71479 -0.00203 0.00000 0.04596 0.04598 2.76077 D53 2.95044 0.00061 0.00000 0.01021 0.01016 2.96060 D54 0.00052 0.00213 0.00000 0.03797 0.03796 0.03848 D55 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D56 2.18124 -0.00176 0.00000 -0.00411 -0.00418 2.17707 D57 -2.08817 -0.00132 0.00000 -0.00154 -0.00158 -2.08976 D58 -2.18096 0.00176 0.00000 0.00410 0.00418 -2.17678 D59 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D60 2.01389 0.00044 0.00000 0.00257 0.00260 2.01649 D61 2.08846 0.00132 0.00000 0.00155 0.00159 2.09005 D62 -2.01364 -0.00044 0.00000 -0.00254 -0.00258 -2.01622 D63 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D64 1.18883 0.00059 0.00000 0.01617 0.01597 1.20480 D65 -0.58875 -0.00301 0.00000 0.01894 0.01886 -0.56989 D66 2.96146 0.00098 0.00000 0.01411 0.01399 2.97545 D67 -0.98583 0.00062 0.00000 0.01073 0.01064 -0.97518 D68 -2.76341 -0.00298 0.00000 0.01350 0.01354 -2.74987 D69 0.78680 0.00101 0.00000 0.00867 0.00866 0.79547 D70 -2.99034 0.00109 0.00000 0.01399 0.01387 -2.97647 D71 1.51526 -0.00251 0.00000 0.01676 0.01677 1.53203 D72 -1.21771 0.00147 0.00000 0.01193 0.01189 -1.20582 D73 -1.13623 0.00078 0.00000 -0.00662 -0.00642 -1.14265 D74 1.81368 -0.00074 0.00000 -0.03440 -0.03425 1.77944 D75 0.61866 0.00355 0.00000 -0.01822 -0.01819 0.60047 D76 -2.71461 0.00203 0.00000 -0.04601 -0.04602 -2.76063 D77 -2.95043 -0.00062 0.00000 -0.01022 -0.01017 -2.96060 D78 -0.00052 -0.00214 0.00000 -0.03800 -0.03800 -0.03852 D79 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D80 2.95132 -0.00154 0.00000 -0.02814 -0.02827 2.92305 D81 -2.95147 0.00154 0.00000 0.02820 0.02833 -2.92314 D82 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190864 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-3.997984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441651 0.000282 0.278495 2 6 0 -0.672316 -0.693867 -0.963996 3 6 0 -0.672258 0.693438 -0.964447 4 1 0 -2.338526 0.000571 1.370463 5 1 0 -0.320017 -1.380681 -1.716391 6 1 0 -0.319641 1.379841 -1.717054 7 1 0 -3.493469 0.000317 -0.037902 8 8 0 -1.789084 1.151044 -0.264682 9 8 0 -1.789335 -1.150886 -0.264082 10 6 0 1.032443 1.362097 0.324459 11 6 0 2.098602 0.775752 -0.574891 12 6 0 2.098285 -0.776677 -0.574379 13 6 0 1.031743 -1.361992 0.325203 14 6 0 0.656355 -0.704162 1.485855 15 6 0 0.656683 0.705105 1.485431 16 1 0 0.880949 2.437022 0.240028 17 1 0 2.001568 1.168709 -1.598058 18 1 0 2.001224 -1.170272 -1.597296 19 1 0 0.879749 -2.436897 0.241401 20 1 0 0.179267 -1.247601 2.297455 21 1 0 0.179821 1.249237 2.296702 22 1 0 3.077038 1.134954 -0.216869 23 1 0 3.076522 -1.136042 -0.215982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270721 0.000000 3 C 2.270710 1.387305 0.000000 4 H 1.096826 2.950966 2.950986 0.000000 5 H 3.223035 1.077927 2.234158 3.938388 0.000000 6 H 3.223093 2.234221 1.077917 3.938406 2.760522 7 H 1.098375 3.049335 3.049284 1.821369 3.846462 8 O 1.430083 2.267137 1.395126 2.073445 3.267300 9 O 1.430068 1.395162 2.267136 2.073452 2.078678 10 C 3.731753 2.965351 2.239284 3.783029 3.676554 11 C 4.684391 3.160564 2.799320 4.906467 3.435541 12 C 4.684237 2.799087 3.160585 4.906304 2.741751 13 C 3.731278 2.238803 2.965065 3.782573 2.448615 14 C 3.398764 2.786977 3.118089 3.078843 3.415460 15 C 3.398992 3.118181 2.787136 3.079101 3.944124 16 H 4.120540 3.696589 2.627412 4.192755 4.454744 17 H 4.962747 3.319771 2.788672 5.386379 3.450094 18 H 4.962653 2.788520 3.319852 5.386269 2.333798 19 H 4.119820 2.626793 3.696187 4.192055 2.527446 20 H 3.535904 3.415973 3.890081 2.959144 4.046969 21 H 3.536264 3.890237 3.416145 2.959587 4.824026 22 H 5.655863 4.237975 3.848510 5.756282 4.485194 23 H 5.655614 3.848224 4.237989 5.755992 3.721230 6 7 8 9 10 6 H 0.000000 7 H 3.846533 0.000000 8 O 2.078701 2.068944 0.000000 9 O 3.267370 2.068936 2.301931 0.000000 10 C 2.448718 4.740214 2.890094 3.824121 0.000000 11 C 2.741780 5.671059 3.918058 4.350241 1.513052 12 C 3.435497 5.670911 4.350133 3.917896 2.553093 13 C 3.676234 4.739754 3.823661 2.889690 2.724089 14 C 3.943889 4.476513 3.533602 3.040271 2.399940 15 C 3.415317 4.476721 3.040319 3.533908 1.385890 16 H 2.527689 5.015008 3.006251 4.500847 1.088826 17 H 2.333826 5.830493 4.018364 4.640146 2.161637 18 H 3.450193 5.830406 4.640130 4.018230 3.323338 19 H 4.454388 5.014286 4.500235 3.005553 3.802969 20 H 4.823758 4.527713 4.023985 3.232061 3.380998 21 H 4.046821 4.528050 3.232169 4.024399 2.151615 22 H 3.721283 6.670156 4.866384 5.376698 2.127205 23 H 4.485176 6.669918 5.376547 4.866118 3.272772 11 12 13 14 15 11 C 0.000000 12 C 1.552429 0.000000 13 C 2.553097 1.513061 0.000000 14 C 2.918372 2.515747 1.385919 0.000000 15 C 2.515760 2.918340 2.399935 1.409267 0.000000 16 H 2.215082 3.531716 3.802959 3.386674 2.144962 17 H 1.100318 2.200408 3.323242 3.850683 3.395813 18 H 2.200410 1.100317 2.161632 3.395844 3.850719 19 H 3.531720 2.215098 1.088828 2.144981 3.386672 20 H 4.003520 3.485947 2.151645 1.087029 2.168034 21 H 3.485966 4.003491 3.380991 2.168024 1.087032 22 H 1.102063 2.177177 3.272890 3.484440 2.990103 23 H 2.177176 1.102061 2.127218 2.989980 3.484286 16 17 18 19 20 16 H 0.000000 17 H 2.498592 0.000000 18 H 4.200398 2.338981 0.000000 19 H 4.873919 4.200295 2.498570 0.000000 20 H 4.278061 4.932986 4.300533 2.476379 0.000000 21 H 2.476353 4.300512 4.933027 4.278055 2.496839 22 H 2.593635 1.750845 2.894308 4.218555 4.516134 23 H 4.218444 2.894397 1.750847 2.593691 3.837173 21 22 23 21 H 0.000000 22 H 3.837313 0.000000 23 H 4.515974 2.270996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431492 -0.000172 0.347931 2 6 0 0.698565 0.693817 -0.944940 3 6 0 0.698565 -0.693488 -0.945282 4 1 0 2.297036 -0.000378 1.436485 5 1 0 0.368008 1.380559 -1.707202 6 1 0 0.367740 -1.379963 -1.707654 7 1 0 3.491967 -0.000196 0.061885 8 8 0 1.794839 -1.151000 -0.213679 9 8 0 1.794999 1.150930 -0.213258 10 6 0 -1.042444 -1.362104 0.294167 11 6 0 -2.082341 -0.775867 -0.635493 12 6 0 -2.082089 0.776562 -0.635096 13 6 0 -1.041853 1.361985 0.294711 14 6 0 -0.699947 0.704261 1.465723 15 6 0 -0.700218 -0.705006 1.465403 16 1 0 -0.888552 -2.437030 0.214209 17 1 0 -1.955936 -1.168901 -1.655417 18 1 0 -1.955689 1.170080 -1.654834 19 1 0 -0.887549 2.436889 0.215225 20 1 0 -0.246393 1.247781 2.290651 21 1 0 -0.246844 -1.249058 2.290084 22 1 0 -3.070648 -1.135074 -0.305703 23 1 0 -3.070231 1.135922 -0.304984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376824 1.0405420 0.9660513 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 653.9294024964 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000041 0.013854 -0.000014 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) = -500.489119387 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005981513 -0.000003789 -0.006605987 2 6 -0.000435732 -0.006667159 0.006978562 3 6 -0.000428673 0.006673673 0.006979369 4 1 -0.002970089 0.000000833 -0.000672837 5 1 -0.000159816 0.002437699 -0.004646195 6 1 -0.000167277 -0.002439182 -0.004649083 7 1 -0.000466937 0.000000452 0.002496961 8 8 -0.001796861 -0.004442750 -0.000189949 9 8 -0.001798413 0.004446683 -0.000190898 10 6 -0.004625746 -0.000738394 -0.006822954 11 6 0.004735030 0.002887182 0.000220121 12 6 0.004736792 -0.002891924 0.000221770 13 6 -0.004630644 0.000738573 -0.006818596 14 6 0.002929974 0.004713694 0.004932155 15 6 0.002921803 -0.004719479 0.004940542 16 1 0.000906667 0.000174985 0.001931121 17 1 -0.000434351 0.000036693 0.001386992 18 1 -0.000433601 -0.000033872 0.001386326 19 1 0.000912913 -0.000173423 0.001934613 20 1 -0.000905964 -0.000056903 -0.000290889 21 1 -0.000903539 0.000057372 -0.000290852 22 1 -0.001483150 -0.000609551 -0.001115786 23 1 -0.001483896 0.000608586 -0.001114505 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979369 RMS 0.003218942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896984 RMS 0.001177831 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 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02530 0.02883 0.03276 0.03488 Eigenvalues --- 0.03607 0.04080 0.04366 0.04645 0.05190 Eigenvalues --- 0.05193 0.05490 0.07206 0.07279 0.07504 Eigenvalues --- 0.07640 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11813 Eigenvalues --- 0.11888 0.12697 0.14576 0.18650 0.19106 Eigenvalues --- 0.23559 0.25518 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32143 0.32741 0.33971 0.35272 0.35275 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41531 0.41753 0.43857 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.55909 0.55895 -0.17961 0.17959 -0.14574 D29 R5 D75 D51 D76 1 0.14572 -0.12717 -0.11961 0.11959 -0.11608 RFO step: Lambda0=5.957216469D-04 Lambda=-2.37705788D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03510248 RMS(Int)= 0.00048840 Iteration 2 RMS(Cart)= 0.00053758 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.70247 -0.00360 0.00000 -0.01195 -0.01191 2.69056 R4 2.70244 -0.00360 0.00000 -0.01192 -0.01188 2.69056 R5 2.62163 0.00192 0.00000 -0.00997 -0.00991 2.61172 R6 2.03699 0.00164 0.00000 0.00459 0.00459 2.04158 R7 2.63647 -0.00147 0.00000 -0.01145 -0.01147 2.62500 R8 4.23072 0.00085 0.00000 0.11133 0.11137 4.34209 R9 2.03697 0.00164 0.00000 0.00461 0.00461 2.04158 R10 2.63641 -0.00147 0.00000 -0.01138 -0.01140 2.62501 R11 4.23163 0.00085 0.00000 0.11061 0.11064 4.34228 R12 2.85925 0.00122 0.00000 0.00298 0.00298 2.86223 R13 2.61895 0.00390 0.00000 -0.00451 -0.00456 2.61440 R14 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R15 2.93366 0.00109 0.00000 0.01026 0.01024 2.94390 R16 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R17 2.08260 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R18 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R19 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R20 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R21 2.61901 0.00389 0.00000 -0.00457 -0.00462 2.61439 R22 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R23 2.66313 -0.00350 0.00000 0.00359 0.00349 2.66662 R24 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R25 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 A1 1.95716 -0.00268 0.00000 -0.03504 -0.03503 1.92212 A2 1.91243 0.00062 0.00000 0.00445 0.00449 1.91692 A3 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A4 1.90449 0.00032 0.00000 0.00999 0.00993 1.91442 A5 1.90450 0.00032 0.00000 0.00998 0.00993 1.91442 A6 1.87077 0.00096 0.00000 0.00816 0.00777 1.87854 A7 2.26129 -0.00151 0.00000 -0.03785 -0.03781 2.22348 A8 1.90474 -0.00105 0.00000 0.00230 0.00217 1.90691 A9 1.87401 -0.00034 0.00000 -0.00531 -0.00524 1.86877 A10 1.98572 0.00117 0.00000 0.02809 0.02803 2.01375 A11 1.53381 0.00095 0.00000 0.01010 0.00973 1.54355 A12 1.79544 0.00237 0.00000 0.01206 0.01206 1.80750 A13 2.26143 -0.00151 0.00000 -0.03799 -0.03795 2.22348 A14 1.90478 -0.00104 0.00000 0.00225 0.00212 1.90690 A15 1.87386 -0.00034 0.00000 -0.00517 -0.00509 1.86877 A16 1.98582 0.00117 0.00000 0.02801 0.02794 2.01376 A17 1.53349 0.00095 0.00000 0.01038 0.01003 1.54351 A18 1.79545 0.00237 0.00000 0.01210 0.01210 1.80755 A19 1.86697 0.00056 0.00000 -0.00233 -0.00277 1.86419 A20 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A21 1.64946 0.00033 0.00000 -0.00910 -0.00918 1.64028 A22 1.70542 0.00112 0.00000 0.00247 0.00249 1.70791 A23 1.71554 0.00006 0.00000 0.01324 0.01333 1.72887 A24 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10367 A25 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A26 2.08891 -0.00032 0.00000 -0.00972 -0.00982 2.07909 A27 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96856 A28 1.93070 -0.00058 0.00000 -0.00582 -0.00579 1.92490 A29 1.88198 0.00060 0.00000 0.00302 0.00304 1.88502 A30 1.93630 0.00055 0.00000 0.00178 0.00178 1.93808 A31 1.90288 0.00004 0.00000 0.00062 0.00066 1.90353 A32 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A33 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A34 1.93630 0.00055 0.00000 0.00177 0.00177 1.93808 A35 1.90288 0.00005 0.00000 0.00062 0.00065 1.90353 A36 1.93068 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A37 1.88199 0.00060 0.00000 0.00300 0.00302 1.88501 A38 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A39 1.64959 0.00032 0.00000 -0.00919 -0.00927 1.64032 A40 1.70564 0.00112 0.00000 0.00231 0.00234 1.70797 A41 1.71534 0.00007 0.00000 0.01333 0.01342 1.72876 A42 2.10043 -0.00010 0.00000 0.00316 0.00322 2.10365 A43 2.02032 -0.00020 0.00000 0.00406 0.00410 2.02441 A44 2.08889 -0.00032 0.00000 -0.00970 -0.00980 2.07909 A45 2.06501 -0.00011 0.00000 0.00321 0.00315 2.06815 A46 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A47 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A48 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A49 2.10231 -0.00008 0.00000 -0.00572 -0.00588 2.09643 A50 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09117 D1 1.94141 0.00148 0.00000 0.06279 0.06278 2.00419 D2 -2.19275 -0.00124 0.00000 0.02863 0.02859 -2.16416 D3 -0.13256 -0.00015 0.00000 0.05037 0.05036 -0.08220 D4 -1.94130 -0.00148 0.00000 -0.06289 -0.06288 -2.00417 D5 2.19284 0.00124 0.00000 -0.02871 -0.02867 2.16417 D6 0.13265 0.00015 0.00000 -0.05045 -0.05045 0.08221 D7 -0.00041 0.00000 0.00000 0.00043 0.00043 0.00002 D8 2.56844 -0.00234 0.00000 -0.00299 -0.00301 2.56544 D9 -1.78044 -0.00026 0.00000 0.00953 0.00948 -1.77096 D10 -2.56869 0.00235 0.00000 0.00328 0.00329 -2.56540 D11 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D12 1.93446 0.00209 0.00000 0.01238 0.01234 1.94681 D13 1.78015 0.00026 0.00000 -0.00914 -0.00909 1.77105 D14 -1.93419 -0.00208 0.00000 -0.01256 -0.01253 -1.94672 D15 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D16 -0.08328 -0.00001 0.00000 0.03201 0.03190 -0.05138 D17 -2.75033 0.00276 0.00000 0.05669 0.05695 -2.69338 D18 1.90281 0.00032 0.00000 0.03271 0.03268 1.93549 D19 -1.12461 -0.00043 0.00000 -0.00443 -0.00444 -1.12905 D20 0.99555 -0.00027 0.00000 -0.00269 -0.00266 0.99290 D21 3.11880 -0.00031 0.00000 -0.00888 -0.00886 3.10994 D22 1.16202 -0.00177 0.00000 -0.04230 -0.04234 1.11968 D23 -3.00100 -0.00161 0.00000 -0.04056 -0.04056 -3.04156 D24 -0.87775 -0.00164 0.00000 -0.04675 -0.04676 -0.92452 D25 -3.13302 -0.00019 0.00000 -0.01034 -0.01022 3.13995 D26 -1.01285 -0.00004 0.00000 -0.00861 -0.00843 -1.02129 D27 1.11040 -0.00007 0.00000 -0.01480 -0.01464 1.09576 D28 0.08303 0.00001 0.00000 -0.03178 -0.03167 0.05136 D29 2.75056 -0.00276 0.00000 -0.05694 -0.05721 2.69335 D30 -1.90292 -0.00032 0.00000 -0.03265 -0.03262 -1.93554 D31 1.12442 0.00043 0.00000 0.00450 0.00451 1.12893 D32 -0.99574 0.00028 0.00000 0.00276 0.00273 -0.99301 D33 -3.11900 0.00031 0.00000 0.00896 0.00894 -3.11007 D34 -1.16220 0.00176 0.00000 0.04238 0.04242 -1.11978 D35 3.00083 0.00161 0.00000 0.04064 0.04064 3.04146 D36 0.87757 0.00164 0.00000 0.04683 0.04684 0.92441 D37 3.13281 0.00019 0.00000 0.01044 0.01032 -3.14005 D38 1.01266 0.00004 0.00000 0.00871 0.00853 1.02119 D39 -1.11060 0.00007 0.00000 0.01490 0.01474 -1.09587 D40 -1.20474 -0.00033 0.00000 -0.01020 -0.01015 -1.21489 D41 0.97525 -0.00039 0.00000 -0.01216 -0.01213 0.96312 D42 2.97653 -0.00052 0.00000 -0.01318 -0.01314 2.96339 D43 0.56962 0.00117 0.00000 -0.01226 -0.01223 0.55738 D44 2.74961 0.00111 0.00000 -0.01422 -0.01422 2.73540 D45 -1.53230 0.00098 0.00000 -0.01524 -0.01523 -1.54753 D46 -2.97554 -0.00053 0.00000 -0.02119 -0.02118 -2.99673 D47 -0.79555 -0.00059 0.00000 -0.02315 -0.02316 -0.81871 D48 1.20573 -0.00072 0.00000 -0.02417 -0.02418 1.18155 D49 1.14254 -0.00029 0.00000 0.00350 0.00341 1.14596 D50 -1.77958 0.00043 0.00000 0.03385 0.03378 -1.74580 D51 -0.60029 -0.00134 0.00000 0.01199 0.01198 -0.58831 D52 2.76077 -0.00063 0.00000 0.04234 0.04235 2.80312 D53 2.96060 0.00040 0.00000 0.01797 0.01790 2.97851 D54 0.03848 0.00112 0.00000 0.04832 0.04827 0.08675 D55 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00010 D56 2.17707 -0.00068 0.00000 -0.00614 -0.00616 2.17091 D57 -2.08976 -0.00050 0.00000 -0.00442 -0.00442 -2.09418 D58 -2.17678 0.00068 0.00000 0.00606 0.00608 -2.17071 D59 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D60 2.01649 0.00017 0.00000 0.00169 0.00171 2.01820 D61 2.09005 0.00051 0.00000 0.00433 0.00434 2.09439 D62 -2.01622 -0.00017 0.00000 -0.00175 -0.00176 -2.01799 D63 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D64 1.20480 0.00033 0.00000 0.01009 0.01004 1.21484 D65 -0.56989 -0.00117 0.00000 0.01238 0.01236 -0.55753 D66 2.97545 0.00053 0.00000 0.02114 0.02113 2.99658 D67 -0.97518 0.00039 0.00000 0.01203 0.01201 -0.96318 D68 -2.74987 -0.00111 0.00000 0.01432 0.01432 -2.73555 D69 0.79547 0.00059 0.00000 0.02308 0.02310 0.81856 D70 -2.97647 0.00052 0.00000 0.01306 0.01302 -2.96345 D71 1.53203 -0.00098 0.00000 0.01535 0.01534 1.54737 D72 -1.20582 0.00072 0.00000 0.02410 0.02411 -1.18171 D73 -1.14265 0.00029 0.00000 -0.00346 -0.00337 -1.14602 D74 1.77944 -0.00043 0.00000 -0.03377 -0.03371 1.74573 D75 0.60047 0.00134 0.00000 -0.01214 -0.01214 0.58834 D76 -2.76063 0.00062 0.00000 -0.04246 -0.04247 -2.80310 D77 -2.96060 -0.00040 0.00000 -0.01794 -0.01788 -2.97848 D78 -0.03852 -0.00112 0.00000 -0.04826 -0.04821 -0.08674 D79 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D80 2.92305 -0.00073 0.00000 -0.03044 -0.03050 2.89254 D81 -2.92314 0.00073 0.00000 0.03058 0.03064 -2.89250 D82 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.217626 0.001800 NO RMS Displacement 0.035078 0.001200 NO Predicted change in Energy=-9.759693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486521 0.000373 0.241923 2 6 0 -0.701494 -0.691202 -0.956442 3 6 0 -0.701327 0.690861 -0.956828 4 1 0 -2.453689 0.000668 1.338640 5 1 0 -0.339177 -1.347586 -1.734297 6 1 0 -0.338869 1.346722 -1.735059 7 1 0 -3.529986 0.000409 -0.105491 8 8 0 -1.813213 1.149327 -0.261775 9 8 0 -1.813498 -1.149021 -0.261155 10 6 0 1.065768 1.365619 0.347825 11 6 0 2.110520 0.778447 -0.578362 12 6 0 2.110286 -0.779400 -0.577829 13 6 0 1.065271 -1.365627 0.348656 14 6 0 0.705652 -0.705147 1.509881 15 6 0 0.705918 0.705967 1.509454 16 1 0 0.923754 2.443278 0.284692 17 1 0 1.982403 1.172496 -1.595488 18 1 0 1.982160 -1.174099 -1.594700 19 1 0 0.922831 -2.443265 0.286151 20 1 0 0.212832 -1.245501 2.314684 21 1 0 0.213324 1.246996 2.313942 22 1 0 3.095691 1.137289 -0.249924 23 1 0 3.095315 -1.138311 -0.249037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258468 0.000000 3 C 2.258472 1.382063 0.000000 4 H 1.097208 2.969221 2.969227 0.000000 5 H 3.214581 1.080358 2.211533 3.966345 0.000000 6 H 3.214580 2.211533 1.080358 3.966352 2.694309 7 H 1.099779 3.033613 3.033613 1.801091 3.827710 8 O 1.423781 2.259653 1.389093 2.071463 3.252027 9 O 1.423782 1.389092 2.259658 2.071466 2.093610 10 C 3.807082 3.009126 2.297834 3.902740 3.697376 11 C 4.734031 3.195345 2.838554 5.011171 3.443431 12 C 4.733992 2.838526 3.195383 5.011111 2.767693 13 C 3.806912 2.297735 3.009037 3.902552 2.512269 14 C 3.506486 2.839542 3.164344 3.241748 3.468297 15 C 3.506589 3.164417 2.839562 3.241873 3.978848 16 H 4.195186 3.742567 2.693181 4.299334 4.476825 17 H 4.972045 3.329422 2.800404 5.446209 3.429258 18 H 4.972090 2.800457 3.329574 5.446221 2.331993 19 H 4.194879 2.692990 3.742410 4.299003 2.622096 20 H 3.624230 3.441439 3.909984 3.100957 4.087712 21 H 3.624430 3.910104 3.441483 3.101211 4.839975 22 H 5.718005 4.273308 3.887976 5.883116 4.491802 23 H 5.717914 3.887940 4.273327 5.882978 3.747736 6 7 8 9 10 6 H 0.000000 7 H 3.827699 0.000000 8 O 2.093614 2.071653 0.000000 9 O 3.252024 2.071654 2.298349 0.000000 10 C 2.512323 4.815625 2.950750 3.870975 0.000000 11 C 2.767741 5.713515 3.953917 4.383340 1.514628 12 C 3.443536 5.713482 4.383346 3.953857 2.559094 13 C 3.697339 4.815463 3.870826 2.950610 2.731247 14 C 3.978797 4.587794 3.594790 3.111223 2.401693 15 C 3.468286 4.587891 3.111245 3.594927 1.383479 16 H 2.622221 5.094669 3.076349 4.549188 1.088807 17 H 2.331981 5.829263 4.023186 4.645293 2.157309 18 H 3.429492 5.829319 4.645412 4.023182 3.326161 19 H 4.476738 5.094360 4.548943 3.076054 3.812065 20 H 4.839878 4.627982 4.059336 3.278760 3.378459 21 H 4.087697 4.628175 3.278828 4.059561 2.146241 22 H 3.747758 6.724057 4.908933 5.415485 2.128385 23 H 4.491911 6.723979 5.415450 4.908840 3.277952 11 12 13 14 15 11 C 0.000000 12 C 1.557847 0.000000 13 C 2.559094 1.514627 0.000000 14 C 2.921551 2.517349 1.383475 0.000000 15 C 2.517366 2.921526 2.401685 1.411114 0.000000 16 H 2.219219 3.540826 3.812070 3.385444 2.136759 17 H 1.098287 2.204967 3.326093 3.846940 3.389355 18 H 2.204962 1.098285 2.157314 3.389368 3.846975 19 H 3.540822 2.219225 1.088807 2.136759 3.385438 20 H 4.008404 3.490590 2.146241 1.087457 2.167893 21 H 3.490603 4.008377 3.378456 2.167894 1.087457 22 H 1.098727 2.179963 3.278032 3.493389 2.998743 23 H 2.179963 1.098728 2.128376 2.998652 3.493260 16 17 18 19 20 16 H 0.000000 17 H 2.504137 0.000000 18 H 4.211621 2.346595 0.000000 19 H 4.886543 4.211530 2.504109 0.000000 20 H 4.270055 4.926209 4.291726 2.460424 0.000000 21 H 2.460418 4.291717 4.926253 4.270055 2.492498 22 H 2.590121 1.746766 2.896703 4.222448 4.534951 23 H 4.222360 2.896779 1.746769 2.590177 3.859128 21 22 23 21 H 0.000000 22 H 3.859207 0.000000 23 H 4.534801 2.275600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473551 -0.000042 0.346765 2 6 0 0.743321 0.691069 -0.929695 3 6 0 0.743306 -0.690994 -0.929767 4 1 0 2.392144 -0.000090 1.440949 5 1 0 0.415772 1.347237 -1.722997 6 1 0 0.415759 -1.347072 -1.723145 7 1 0 3.531387 -0.000045 0.045939 8 8 0 1.823339 -1.149183 -0.186012 9 8 0 1.823374 1.149166 -0.185914 10 6 0 -1.079809 -1.365644 0.295443 11 6 0 -2.082543 -0.778796 -0.676273 12 6 0 -2.082484 0.779052 -0.676093 13 6 0 -1.079614 1.365602 0.295661 14 6 0 -0.771750 0.705425 1.471836 15 6 0 -0.771860 -0.705689 1.471726 16 1 0 -0.935032 -2.443302 0.238917 17 1 0 -1.909435 -1.173062 -1.686630 18 1 0 -1.909454 1.173533 -1.686378 19 1 0 -0.934649 2.443241 0.239280 20 1 0 -0.315135 1.246016 2.297565 21 1 0 -0.315353 -1.246482 2.297381 22 1 0 -3.081267 -1.137668 -0.391737 23 1 0 -3.081151 1.137932 -0.391364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282144 1.0116954 0.9432274 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 650.1623334901 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000078 0.008563 -0.000028 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) = -500.490148775 A.U. after 13 cycles NFock= 13 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 -0.000494179 -0.000000789 0.000081603 2 6 0.000672809 -0.001228373 0.000494777 3 6 0.000668718 0.001231039 0.000489248 4 1 -0.000191857 -0.000000155 -0.000207835 5 1 -0.000241004 0.000256612 -0.000527441 6 1 -0.000240721 -0.000256452 -0.000526070 7 1 -0.000063707 -0.000000144 -0.000240645 8 8 -0.000624102 -0.000154999 0.000093872 9 8 -0.000628837 0.000155944 0.000094215 10 6 -0.000538163 -0.000004643 -0.000936581 11 6 0.000502314 0.000109844 0.000203271 12 6 0.000504976 -0.000109600 0.000203708 13 6 -0.000539395 0.000000196 -0.000941981 14 6 0.000393408 0.000462711 0.000599137 15 6 0.000394538 -0.000460498 0.000594675 16 1 0.000220582 0.000046405 0.000262080 17 1 -0.000090997 -0.000019810 0.000022740 18 1 -0.000091228 0.000019605 0.000022675 19 1 0.000223438 -0.000046962 0.000263864 20 1 0.000031640 0.000000618 0.000052778 21 1 0.000031212 -0.000000599 0.000052755 22 1 0.000050391 0.000022119 -0.000075211 23 1 0.000050163 -0.000022068 -0.000075636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231039 RMS 0.000401950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854093 RMS 0.000236320 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 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02297 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07202 0.07243 0.07504 Eigenvalues --- 0.07569 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18644 0.19028 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32091 0.32740 0.33969 0.35272 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41526 0.41748 0.43842 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56210 0.56210 -0.17464 0.17456 0.15437 D17 R5 D51 D75 D43 1 -0.15431 -0.12446 0.11761 -0.11760 -0.11191 RFO step: Lambda0=7.400074475D-06 Lambda=-1.89961225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395931 RMS(Int)= 0.00047407 Iteration 2 RMS(Cart)= 0.00056824 RMS(Int)= 0.00011854 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R2 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R3 2.69056 0.00008 0.00000 0.00001 -0.00001 2.69055 R4 2.69056 0.00008 0.00000 -0.00003 -0.00005 2.69051 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R7 2.62500 0.00072 0.00000 0.00079 0.00080 2.62580 R8 4.34209 0.00051 0.00000 0.02116 0.02115 4.36324 R9 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R10 2.62501 0.00072 0.00000 0.00072 0.00072 2.62573 R11 4.34228 0.00051 0.00000 0.02169 0.02168 4.36396 R12 2.86223 0.00019 0.00000 0.00063 0.00065 2.86289 R13 2.61440 0.00051 0.00000 -0.00039 -0.00041 2.61399 R14 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R15 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R17 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R18 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R19 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R20 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R21 2.61439 0.00051 0.00000 -0.00034 -0.00036 2.61402 R22 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R23 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R24 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R25 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92234 A2 1.91692 0.00009 0.00000 -0.00182 -0.00166 1.91526 A3 1.91692 0.00009 0.00000 -0.00178 -0.00162 1.91530 A4 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A5 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A6 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22348 -0.00006 0.00000 -0.00609 -0.00603 2.21745 A8 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90696 A9 1.86877 -0.00012 0.00000 -0.00107 -0.00106 1.86771 A10 2.01375 0.00004 0.00000 0.00356 0.00366 2.01741 A11 1.54355 -0.00001 0.00000 0.00374 0.00371 1.54725 A12 1.80750 0.00079 0.00000 0.00157 0.00169 1.80919 A13 2.22348 -0.00006 0.00000 -0.00597 -0.00591 2.21757 A14 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A15 1.86877 -0.00012 0.00000 -0.00124 -0.00124 1.86753 A16 2.01376 0.00004 0.00000 0.00361 0.00372 2.01748 A17 1.54351 -0.00001 0.00000 0.00355 0.00352 1.54703 A18 1.80755 0.00079 0.00000 0.00153 0.00165 1.80920 A19 1.86419 0.00037 0.00000 0.00223 0.00141 1.86560 A20 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A21 1.64028 -0.00002 0.00000 -0.00107 -0.00111 1.63916 A22 1.70791 0.00034 0.00000 -0.00031 -0.00028 1.70763 A23 1.72887 -0.00001 0.00000 0.00569 0.00570 1.73457 A24 2.10367 -0.00013 0.00000 0.00026 0.00025 2.10392 A25 2.02440 0.00000 0.00000 -0.00022 -0.00019 2.02421 A26 2.07909 -0.00001 0.00000 -0.00176 -0.00179 2.07730 A27 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A28 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A29 1.88502 0.00007 0.00000 0.00083 0.00083 1.88585 A30 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A31 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A32 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83818 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A35 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A36 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A37 1.88501 0.00007 0.00000 0.00081 0.00082 1.88583 A38 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A39 1.64032 -0.00002 0.00000 -0.00097 -0.00101 1.63932 A40 1.70797 0.00034 0.00000 -0.00020 -0.00017 1.70780 A41 1.72876 -0.00001 0.00000 0.00577 0.00578 1.73454 A42 2.10365 -0.00013 0.00000 0.00020 0.00019 2.10384 A43 2.02441 0.00000 0.00000 -0.00025 -0.00022 2.02419 A44 2.07909 -0.00001 0.00000 -0.00178 -0.00181 2.07728 A45 2.06815 0.00000 0.00000 0.00064 0.00066 2.06881 A46 2.09644 0.00003 0.00000 0.00035 0.00034 2.09678 A47 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A48 2.06816 0.00000 0.00000 0.00068 0.00069 2.06885 A49 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A50 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 D1 2.00419 0.00016 0.00000 0.06484 0.06474 2.06892 D2 -2.16416 0.00022 0.00000 0.06455 0.06464 -2.09952 D3 -0.08220 0.00009 0.00000 0.06710 0.06709 -0.01510 D4 -2.00417 -0.00016 0.00000 -0.06472 -0.06462 -2.06880 D5 2.16417 -0.00022 0.00000 -0.06446 -0.06455 2.09962 D6 0.08221 -0.00009 0.00000 -0.06701 -0.06701 0.01520 D7 0.00002 0.00000 0.00000 -0.00030 -0.00030 -0.00028 D8 2.56544 -0.00058 0.00000 -0.00253 -0.00257 2.56287 D9 -1.77096 0.00014 0.00000 -0.00123 -0.00122 -1.77218 D10 -2.56540 0.00058 0.00000 0.00238 0.00242 -2.56298 D11 0.00002 0.00000 0.00000 0.00015 0.00015 0.00017 D12 1.94681 0.00072 0.00000 0.00146 0.00150 1.94831 D13 1.77105 -0.00014 0.00000 0.00097 0.00096 1.77201 D14 -1.94672 -0.00071 0.00000 -0.00127 -0.00131 -1.94803 D15 0.00007 0.00000 0.00000 0.00004 0.00004 0.00011 D16 -0.05138 0.00006 0.00000 0.04178 0.04178 -0.00960 D17 -2.69338 0.00058 0.00000 0.04750 0.04755 -2.64583 D18 1.93549 0.00019 0.00000 0.04144 0.04142 1.97692 D19 -1.12905 -0.00003 0.00000 -0.00020 -0.00023 -1.12927 D20 0.99290 -0.00011 0.00000 -0.00023 -0.00026 0.99263 D21 3.10994 -0.00003 0.00000 -0.00065 -0.00071 3.10924 D22 1.11968 -0.00012 0.00000 -0.00553 -0.00550 1.11417 D23 -3.04156 -0.00020 0.00000 -0.00556 -0.00554 -3.04711 D24 -0.92452 -0.00012 0.00000 -0.00599 -0.00599 -0.93050 D25 3.13995 -0.00001 0.00000 -0.00077 -0.00062 3.13933 D26 -1.02129 -0.00009 0.00000 -0.00080 -0.00066 -1.02195 D27 1.09576 -0.00001 0.00000 -0.00123 -0.00110 1.09466 D28 0.05136 -0.00006 0.00000 -0.04202 -0.04202 0.00934 D29 2.69335 -0.00058 0.00000 -0.04732 -0.04737 2.64598 D30 -1.93554 -0.00019 0.00000 -0.04149 -0.04147 -1.97701 D31 1.12893 0.00003 0.00000 0.00015 0.00018 1.12911 D32 -0.99301 0.00011 0.00000 0.00015 0.00019 -0.99282 D33 -3.11007 0.00003 0.00000 0.00060 0.00065 -3.10941 D34 -1.11978 0.00012 0.00000 0.00546 0.00543 -1.11435 D35 3.04146 0.00020 0.00000 0.00546 0.00545 3.04691 D36 0.92441 0.00012 0.00000 0.00591 0.00591 0.93032 D37 -3.14005 0.00001 0.00000 0.00070 0.00054 -3.13951 D38 1.02119 0.00009 0.00000 0.00070 0.00056 1.02174 D39 -1.09587 0.00001 0.00000 0.00115 0.00102 -1.09485 D40 -1.21489 -0.00014 0.00000 -0.00172 -0.00174 -1.21663 D41 0.96312 -0.00016 0.00000 -0.00384 -0.00385 0.95927 D42 2.96339 -0.00016 0.00000 -0.00415 -0.00416 2.95923 D43 0.55738 0.00022 0.00000 -0.00270 -0.00270 0.55468 D44 2.73540 0.00020 0.00000 -0.00482 -0.00482 2.73058 D45 -1.54753 0.00020 0.00000 -0.00512 -0.00512 -1.55265 D46 -2.99673 -0.00011 0.00000 -0.00755 -0.00755 -3.00428 D47 -0.81871 -0.00014 0.00000 -0.00967 -0.00967 -0.82838 D48 1.18155 -0.00014 0.00000 -0.00997 -0.00997 1.17157 D49 1.14596 -0.00008 0.00000 0.00130 0.00126 1.14722 D50 -1.74580 -0.00005 0.00000 -0.00107 -0.00109 -1.74689 D51 -0.58831 -0.00023 0.00000 0.00270 0.00270 -0.58561 D52 2.80312 -0.00021 0.00000 0.00033 0.00034 2.80346 D53 2.97851 0.00011 0.00000 0.00733 0.00731 2.98581 D54 0.08675 0.00014 0.00000 0.00495 0.00495 0.09170 D55 0.00010 0.00000 0.00000 0.00016 0.00016 0.00026 D56 2.17091 -0.00007 0.00000 -0.00214 -0.00214 2.16877 D57 -2.09418 -0.00007 0.00000 -0.00202 -0.00201 -2.09619 D58 -2.17071 0.00007 0.00000 0.00246 0.00245 -2.16825 D59 0.00011 0.00000 0.00000 0.00015 0.00015 0.00026 D60 2.01820 0.00000 0.00000 0.00027 0.00028 2.01848 D61 2.09439 0.00007 0.00000 0.00235 0.00235 2.09674 D62 -2.01799 0.00000 0.00000 0.00005 0.00005 -2.01794 D63 0.00011 0.00000 0.00000 0.00017 0.00017 0.00028 D64 1.21484 0.00014 0.00000 0.00161 0.00163 1.21646 D65 -0.55753 -0.00022 0.00000 0.00241 0.00242 -0.55512 D66 2.99658 0.00012 0.00000 0.00757 0.00758 3.00415 D67 -0.96318 0.00016 0.00000 0.00375 0.00375 -0.95942 D68 -2.73555 -0.00020 0.00000 0.00454 0.00454 -2.73100 D69 0.81856 0.00014 0.00000 0.00970 0.00970 0.82826 D70 -2.96345 0.00016 0.00000 0.00404 0.00405 -2.95940 D71 1.54737 -0.00020 0.00000 0.00484 0.00484 1.55221 D72 -1.18171 0.00014 0.00000 0.01000 0.01000 -1.17171 D73 -1.14602 0.00008 0.00000 -0.00131 -0.00127 -1.14729 D74 1.74573 0.00005 0.00000 0.00102 0.00105 1.74677 D75 0.58834 0.00023 0.00000 -0.00253 -0.00253 0.58581 D76 -2.80310 0.00021 0.00000 -0.00020 -0.00021 -2.80332 D77 -2.97848 -0.00011 0.00000 -0.00747 -0.00745 -2.98593 D78 -0.08674 -0.00014 0.00000 -0.00514 -0.00514 -0.09187 D79 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D80 2.89254 -0.00002 0.00000 0.00242 0.00241 2.89495 D81 -2.89250 0.00002 0.00000 -0.00250 -0.00248 -2.89499 D82 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178863 0.001800 NO RMS Displacement 0.023917 0.001200 NO Predicted change in Energy=-9.503968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517587 0.000315 0.222713 2 6 0 -0.708449 -0.691316 -0.941830 3 6 0 -0.708384 0.690995 -0.942254 4 1 0 -2.548339 0.000605 1.319338 5 1 0 -0.352040 -1.342796 -1.727156 6 1 0 -0.351732 1.342058 -1.727805 7 1 0 -3.540096 0.000338 -0.185185 8 8 0 -1.815420 1.149676 -0.238888 9 8 0 -1.815697 -1.149410 -0.238335 10 6 0 1.079513 1.366556 0.353870 11 6 0 2.114630 0.778629 -0.583158 12 6 0 2.114396 -0.779597 -0.582577 13 6 0 1.078852 -1.366516 0.354630 14 6 0 0.728734 -0.705317 1.518118 15 6 0 0.729056 0.706173 1.517695 16 1 0 0.942540 2.445283 0.296884 17 1 0 1.973560 1.171581 -1.599027 18 1 0 1.973469 -1.173251 -1.598191 19 1 0 0.941493 -2.445229 0.298312 20 1 0 0.244174 -1.245213 2.328233 21 1 0 0.244746 1.246766 2.327497 22 1 0 3.103486 1.138815 -0.267274 23 1 0 3.103048 -1.139853 -0.266145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259977 0.000000 3 C 2.259956 1.382311 0.000000 4 H 1.097057 2.996136 2.996143 0.000000 5 H 3.208665 1.080829 2.208926 3.988682 0.000000 6 H 3.208695 2.208985 1.080821 3.988692 2.684854 7 H 1.100865 3.011498 3.011437 1.801992 3.787530 8 O 1.423778 2.260258 1.389476 2.070170 3.250976 9 O 1.423757 1.389516 2.260251 2.070180 2.096731 10 C 3.850058 3.018358 2.309307 3.994905 3.704133 11 C 4.765778 3.202992 2.847110 5.095890 3.448715 12 C 4.765714 2.846983 3.203138 5.095792 2.776790 13 C 3.849676 2.308928 3.018190 3.994521 2.526232 14 C 3.565753 2.849041 3.173078 3.358132 3.479404 15 C 3.565937 3.173115 2.849177 3.358346 3.986991 16 H 4.237434 3.754787 2.708974 4.382704 4.485779 17 H 4.986081 3.330985 2.802702 5.507777 3.427378 18 H 4.986235 2.802813 3.331367 5.507874 2.335246 19 H 4.236938 2.708592 3.754597 4.382183 2.644071 20 H 3.689428 3.450739 3.918207 3.219947 4.100143 21 H 3.689749 3.918321 3.450885 3.220346 4.847906 22 H 5.756104 4.281968 3.896985 5.979631 4.497811 23 H 5.755911 3.896825 4.282072 5.979346 3.756777 6 7 8 9 10 6 H 0.000000 7 H 3.787553 0.000000 8 O 2.096728 2.073251 0.000000 9 O 3.251020 2.073234 2.299086 0.000000 10 C 2.526348 4.847466 2.962944 3.881113 0.000000 11 C 2.776798 5.721892 3.962511 4.391322 1.514974 12 C 3.448877 5.721845 4.391318 3.962436 2.560057 13 C 3.703981 4.847100 3.880760 2.962627 2.733072 14 C 3.986874 4.649957 3.605661 3.123535 2.402327 15 C 3.479327 4.650125 3.123561 3.605911 1.383262 16 H 2.644165 5.128759 3.093864 4.562472 1.088880 17 H 2.335086 5.811296 4.025771 4.647252 2.156651 18 H 3.427848 5.811480 4.647514 4.025862 3.325707 19 H 4.485658 5.128276 4.562072 3.093418 3.814688 20 H 4.847733 4.710559 4.070323 3.292342 3.378940 21 H 4.100042 4.710859 3.292422 4.070698 2.146249 22 H 3.756725 6.740923 4.919000 5.425419 2.129354 23 H 4.497981 6.740768 5.425313 4.918834 3.280427 11 12 13 14 15 11 C 0.000000 12 C 1.558226 0.000000 13 C 2.560064 1.514986 0.000000 14 C 2.922014 2.517637 1.383282 0.000000 15 C 2.517667 2.921955 2.402315 1.411490 0.000000 16 H 2.219460 3.542110 3.814672 3.385765 2.135523 17 H 1.098317 2.204563 3.325539 3.845637 3.388119 18 H 2.204554 1.098315 2.156664 3.388172 3.845718 19 H 3.542104 2.219459 1.088881 2.135529 3.385758 20 H 4.008833 3.491038 2.146278 1.087461 2.167946 21 H 3.491064 4.008774 3.378931 2.167941 1.087463 22 H 1.098796 2.181288 3.280638 3.496840 3.001868 23 H 2.181294 1.098793 2.129344 3.001630 3.496532 16 17 18 19 20 16 H 0.000000 17 H 2.505952 0.000000 18 H 4.212827 2.344832 0.000000 19 H 4.890512 4.212644 2.505918 0.000000 20 H 4.270111 4.924940 4.290973 2.459039 0.000000 21 H 2.459014 4.290925 4.925037 4.270114 2.491979 22 H 2.587434 1.746817 2.897228 4.223680 4.538271 23 H 4.223505 2.897420 1.746829 2.587458 3.862002 21 22 23 21 H 0.000000 22 H 3.862237 0.000000 23 H 4.537931 2.278668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507059 -0.000073 0.327140 2 6 0 0.753133 0.691216 -0.919197 3 6 0 0.753184 -0.691094 -0.919381 4 1 0 2.487530 -0.000172 1.424023 5 1 0 0.433037 1.342533 -1.720144 6 1 0 0.432947 -1.342321 -1.720334 7 1 0 3.547184 -0.000087 -0.033477 8 8 0 1.826861 -1.149568 -0.165947 9 8 0 1.826952 1.149518 -0.165786 10 6 0 -1.092178 -1.366571 0.293578 11 6 0 -2.083312 -0.778887 -0.690000 12 6 0 -2.083215 0.779339 -0.689683 13 6 0 -1.091743 1.366501 0.293886 14 6 0 -0.795258 0.705530 1.472311 15 6 0 -0.795462 -0.705960 1.472122 16 1 0 -0.952662 -2.445297 0.243117 17 1 0 -1.895815 -1.172003 -1.698268 18 1 0 -1.895927 1.172830 -1.697842 19 1 0 -0.952023 2.445215 0.243731 20 1 0 -0.348365 1.245603 2.303683 21 1 0 -0.348730 -1.246376 2.303360 22 1 0 -3.085578 -1.139095 -0.419694 23 1 0 -3.085353 1.139573 -0.418948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294041 1.0021395 0.9342908 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 648.8487103850 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 0.002202 0.000012 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) = -500.490276705 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000012042 0.000001801 0.000305452 2 6 -0.000099918 0.000197276 -0.000090949 3 6 -0.000086504 -0.000197043 -0.000082776 4 1 -0.000163138 -0.000000170 -0.000376720 5 1 0.000049292 -0.000072876 0.000106120 6 1 0.000046907 0.000072285 0.000103547 7 1 0.000007738 0.000000215 -0.000180780 8 8 0.000051075 -0.000161085 0.000187216 9 8 0.000058895 0.000159931 0.000187588 10 6 0.000050970 0.000023942 0.000086645 11 6 -0.000066725 -0.000079930 -0.000035652 12 6 -0.000071114 0.000079722 -0.000036281 13 6 0.000056199 -0.000022164 0.000094448 14 6 0.000114517 -0.000067795 -0.000102025 15 6 0.000113719 0.000065343 -0.000095975 16 1 -0.000001582 -0.000012488 -0.000033962 17 1 0.000024730 -0.000015185 0.000009742 18 1 0.000024886 0.000015264 0.000009656 19 1 -0.000003590 0.000013014 -0.000035196 20 1 -0.000005496 -0.000016019 -0.000026489 21 1 -0.000004975 0.000015978 -0.000026399 22 1 -0.000042164 -0.000015405 0.000016218 23 1 -0.000041682 0.000015389 0.000016575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376720 RMS 0.000099548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371600 RMS 0.000069902 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 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03486 Eigenvalues --- 0.03606 0.04080 0.04363 0.04643 0.05189 Eigenvalues --- 0.05190 0.05474 0.07201 0.07206 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10655 0.10968 0.11803 Eigenvalues --- 0.11868 0.12684 0.14569 0.18640 0.19004 Eigenvalues --- 0.23517 0.25512 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32079 0.32721 0.33950 0.35272 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41525 0.41733 0.43832 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56188 0.56183 -0.17441 0.17433 0.15276 D17 R5 D51 D75 D65 1 -0.15272 -0.12456 0.11758 -0.11758 0.11186 RFO step: Lambda0=2.243500043D-07 Lambda=-1.56198769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03934246 RMS(Int)= 0.00175116 Iteration 2 RMS(Cart)= 0.00211164 RMS(Int)= 0.00049613 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 R2 2.08033 0.00006 0.00000 0.00401 0.00401 2.08434 R3 2.69055 -0.00012 0.00000 -0.00291 -0.00299 2.68756 R4 2.69051 -0.00011 0.00000 -0.00253 -0.00263 2.68788 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R6 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04296 R7 2.62580 0.00005 0.00000 -0.00031 -0.00029 2.62552 R8 4.36324 0.00003 0.00000 -0.00027 -0.00031 4.36293 R9 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04307 R10 2.62573 0.00005 0.00000 0.00035 0.00040 2.62612 R11 4.36396 0.00002 0.00000 -0.00572 -0.00575 4.35820 R12 2.86289 -0.00005 0.00000 -0.00004 0.00008 2.86297 R13 2.61399 -0.00015 0.00000 0.00015 0.00007 2.61406 R14 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R15 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94403 R16 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R17 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R18 2.86291 -0.00005 0.00000 -0.00024 -0.00013 2.86278 R19 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R20 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R21 2.61402 -0.00015 0.00000 -0.00016 -0.00024 2.61379 R22 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R23 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R24 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R25 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 A1 1.92234 0.00000 0.00000 -0.00068 -0.00072 1.92162 A2 1.91526 0.00006 0.00000 -0.00180 -0.00110 1.91416 A3 1.91530 0.00006 0.00000 -0.00216 -0.00146 1.91384 A4 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A5 1.91551 -0.00001 0.00000 0.00206 0.00269 1.91820 A6 1.87945 -0.00010 0.00000 0.00053 -0.00216 1.87729 A7 2.21745 0.00009 0.00000 0.00133 0.00157 2.21902 A8 1.90696 -0.00006 0.00000 -0.00050 -0.00139 1.90557 A9 1.86771 0.00000 0.00000 -0.00058 -0.00056 1.86715 A10 2.01741 -0.00004 0.00000 0.00430 0.00476 2.02218 A11 1.54725 -0.00014 0.00000 -0.00192 -0.00202 1.54523 A12 1.80919 0.00017 0.00000 -0.00682 -0.00629 1.80290 A13 2.21757 0.00009 0.00000 0.00036 0.00060 2.21817 A14 1.90701 -0.00006 0.00000 -0.00094 -0.00182 1.90519 A15 1.86753 0.00000 0.00000 0.00077 0.00079 1.86833 A16 2.01748 -0.00004 0.00000 0.00378 0.00425 2.02172 A17 1.54703 -0.00014 0.00000 -0.00008 -0.00019 1.54684 A18 1.80920 0.00018 0.00000 -0.00671 -0.00618 1.80302 A19 1.86560 0.00011 0.00000 0.00174 -0.00166 1.86394 A20 1.86561 0.00011 0.00000 0.00167 -0.00177 1.86384 A21 1.63916 -0.00007 0.00000 0.00275 0.00259 1.64175 A22 1.70763 0.00006 0.00000 -0.00232 -0.00220 1.70544 A23 1.73457 0.00000 0.00000 0.00165 0.00168 1.73625 A24 2.10392 -0.00002 0.00000 0.00035 0.00031 2.10424 A25 2.02421 0.00000 0.00000 -0.00099 -0.00085 2.02336 A26 2.07730 0.00002 0.00000 -0.00017 -0.00028 2.07702 A27 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A28 1.92354 0.00002 0.00000 -0.00018 -0.00017 1.92338 A29 1.88585 -0.00002 0.00000 -0.00008 -0.00006 1.88579 A30 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A31 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A32 1.83818 0.00001 0.00000 0.00000 0.00000 1.83818 A33 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A34 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A35 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A36 1.92355 0.00002 0.00000 -0.00023 -0.00021 1.92334 A37 1.88583 -0.00003 0.00000 0.00014 0.00016 1.88599 A38 1.83821 0.00001 0.00000 -0.00018 -0.00019 1.83802 A39 1.63932 -0.00007 0.00000 0.00158 0.00141 1.64073 A40 1.70780 0.00006 0.00000 -0.00359 -0.00347 1.70433 A41 1.73454 0.00000 0.00000 0.00174 0.00177 1.73631 A42 2.10384 -0.00002 0.00000 0.00101 0.00098 2.10482 A43 2.02419 0.00000 0.00000 -0.00083 -0.00069 2.02351 A44 2.07728 0.00002 0.00000 0.00000 -0.00011 2.07717 A45 2.06881 0.00001 0.00000 0.00001 0.00009 2.06891 A46 2.09678 -0.00003 0.00000 0.00032 0.00028 2.09705 A47 2.09070 0.00002 0.00000 0.00043 0.00038 2.09108 A48 2.06885 0.00000 0.00000 -0.00033 -0.00025 2.06860 A49 2.09676 -0.00003 0.00000 0.00047 0.00043 2.09719 A50 2.09069 0.00002 0.00000 0.00052 0.00046 2.09115 D1 2.06892 0.00016 0.00000 0.13376 0.13334 2.20227 D2 -2.09952 0.00019 0.00000 0.13310 0.13348 -1.96604 D3 -0.01510 0.00010 0.00000 0.13708 0.13699 0.12188 D4 -2.06880 -0.00016 0.00000 -0.13483 -0.13441 -2.20321 D5 2.09962 -0.00019 0.00000 -0.13393 -0.13431 1.96531 D6 0.01520 -0.00011 0.00000 -0.13791 -0.13782 -0.12262 D7 -0.00028 0.00000 0.00000 0.00232 0.00232 0.00205 D8 2.56287 -0.00003 0.00000 0.00944 0.00923 2.57210 D9 -1.77218 0.00015 0.00000 0.00161 0.00163 -1.77055 D10 -2.56298 0.00003 0.00000 -0.00852 -0.00832 -2.57130 D11 0.00017 0.00000 0.00000 -0.00141 -0.00141 -0.00125 D12 1.94831 0.00018 0.00000 -0.00923 -0.00902 1.93929 D13 1.77201 -0.00014 0.00000 -0.00010 -0.00012 1.77189 D14 -1.94803 -0.00018 0.00000 0.00701 0.00679 -1.94124 D15 0.00011 0.00000 0.00000 -0.00081 -0.00081 -0.00070 D16 -0.00960 0.00007 0.00000 0.08705 0.08694 0.07734 D17 -2.64583 0.00005 0.00000 0.07845 0.07852 -2.56731 D18 1.97692 0.00013 0.00000 0.08284 0.08267 2.05959 D19 -1.12927 -0.00001 0.00000 0.00142 0.00131 -1.12796 D20 0.99263 -0.00003 0.00000 0.00218 0.00202 0.99466 D21 3.10924 0.00000 0.00000 0.00164 0.00141 3.11065 D22 1.11417 0.00003 0.00000 0.00200 0.00211 1.11629 D23 -3.04711 0.00001 0.00000 0.00277 0.00283 -3.04428 D24 -0.93050 0.00004 0.00000 0.00223 0.00222 -0.92829 D25 3.13933 -0.00003 0.00000 0.00532 0.00594 -3.13791 D26 -1.02195 -0.00005 0.00000 0.00608 0.00666 -1.01529 D27 1.09466 -0.00002 0.00000 0.00554 0.00605 1.10070 D28 0.00934 -0.00006 0.00000 -0.08482 -0.08472 -0.07538 D29 2.64598 -0.00005 0.00000 -0.07965 -0.07974 2.56624 D30 -1.97701 -0.00013 0.00000 -0.08202 -0.08186 -2.05888 D31 1.12911 0.00001 0.00000 -0.00026 -0.00015 1.12896 D32 -0.99282 0.00003 0.00000 -0.00079 -0.00063 -0.99346 D33 -3.10941 0.00000 0.00000 -0.00040 -0.00017 -3.10959 D34 -1.11435 -0.00003 0.00000 -0.00078 -0.00089 -1.11524 D35 3.04691 -0.00001 0.00000 -0.00131 -0.00137 3.04553 D36 0.93032 -0.00004 0.00000 -0.00092 -0.00091 0.92940 D37 -3.13951 0.00003 0.00000 -0.00404 -0.00467 3.13901 D38 1.02174 0.00005 0.00000 -0.00458 -0.00515 1.01660 D39 -1.09485 0.00002 0.00000 -0.00419 -0.00469 -1.09953 D40 -1.21663 -0.00003 0.00000 0.00179 0.00173 -1.21490 D41 0.95927 -0.00002 0.00000 0.00153 0.00149 0.96077 D42 2.95923 -0.00001 0.00000 0.00140 0.00137 2.96060 D43 0.55468 0.00000 0.00000 0.00083 0.00080 0.55548 D44 2.73058 0.00001 0.00000 0.00056 0.00056 2.73114 D45 -1.55265 0.00001 0.00000 0.00043 0.00044 -1.55221 D46 -3.00428 0.00001 0.00000 -0.00130 -0.00134 -3.00562 D47 -0.82838 0.00002 0.00000 -0.00157 -0.00157 -0.82996 D48 1.17157 0.00002 0.00000 -0.00170 -0.00170 1.16988 D49 1.14722 -0.00004 0.00000 0.00206 0.00192 1.14914 D50 -1.74689 -0.00003 0.00000 -0.00097 -0.00105 -1.74795 D51 -0.58561 0.00000 0.00000 0.00016 0.00015 -0.58547 D52 2.80346 0.00002 0.00000 -0.00287 -0.00283 2.80063 D53 2.98581 0.00000 0.00000 0.00254 0.00248 2.98829 D54 0.09170 0.00001 0.00000 -0.00049 -0.00050 0.09120 D55 0.00026 0.00000 0.00000 -0.00200 -0.00200 -0.00174 D56 2.16877 0.00003 0.00000 -0.00230 -0.00228 2.16649 D57 -2.09619 0.00002 0.00000 -0.00237 -0.00235 -2.09854 D58 -2.16825 -0.00003 0.00000 -0.00169 -0.00170 -2.16996 D59 0.00026 0.00000 0.00000 -0.00199 -0.00199 -0.00173 D60 2.01848 0.00000 0.00000 -0.00206 -0.00205 2.01643 D61 2.09674 -0.00002 0.00000 -0.00185 -0.00187 2.09487 D62 -2.01794 0.00000 0.00000 -0.00215 -0.00215 -2.02009 D63 0.00028 0.00000 0.00000 -0.00222 -0.00222 -0.00193 D64 1.21646 0.00003 0.00000 -0.00048 -0.00042 1.21605 D65 -0.55512 0.00000 0.00000 0.00258 0.00261 -0.55251 D66 3.00415 -0.00001 0.00000 0.00215 0.00218 3.00634 D67 -0.95942 0.00002 0.00000 -0.00030 -0.00027 -0.95969 D68 -2.73100 -0.00001 0.00000 0.00276 0.00276 -2.72825 D69 0.82826 -0.00002 0.00000 0.00233 0.00233 0.83060 D70 -2.95940 0.00002 0.00000 -0.00004 -0.00002 -2.95941 D71 1.55221 -0.00001 0.00000 0.00301 0.00301 1.55522 D72 -1.17171 -0.00002 0.00000 0.00258 0.00258 -1.16913 D73 -1.14729 0.00004 0.00000 -0.00172 -0.00158 -1.14886 D74 1.74677 0.00003 0.00000 0.00178 0.00188 1.74865 D75 0.58581 0.00000 0.00000 -0.00184 -0.00183 0.58398 D76 -2.80332 -0.00002 0.00000 0.00167 0.00163 -2.80169 D77 -2.98593 0.00000 0.00000 -0.00158 -0.00152 -2.98745 D78 -0.09187 -0.00001 0.00000 0.00193 0.00194 -0.08993 D79 -0.00004 0.00000 0.00000 0.00045 0.00045 0.00040 D80 2.89495 -0.00002 0.00000 0.00346 0.00341 2.89836 D81 -2.89499 0.00002 0.00000 -0.00303 -0.00298 -2.89797 D82 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300262 0.001800 NO RMS Displacement 0.039229 0.001200 NO Predicted change in Energy=-8.984828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554141 0.001166 0.197001 2 6 0 -0.712938 -0.691434 -0.909995 3 6 0 -0.711864 0.690868 -0.910439 4 1 0 -2.707231 0.001886 1.281978 5 1 0 -0.368123 -1.344688 -1.699372 6 1 0 -0.367414 1.342379 -1.701489 7 1 0 -3.526824 0.000972 -0.323063 8 8 0 -1.803008 1.148041 -0.181314 9 8 0 -1.803485 -1.146835 -0.179481 10 6 0 1.093357 1.365983 0.356148 11 6 0 2.116857 0.778563 -0.593937 12 6 0 2.116662 -0.779348 -0.594094 13 6 0 1.094734 -1.366666 0.357591 14 6 0 0.758275 -0.705538 1.524994 15 6 0 0.757760 0.705760 1.524481 16 1 0 0.957206 2.444991 0.301635 17 1 0 1.962915 1.171945 -1.607806 18 1 0 1.960867 -1.172571 -1.607756 19 1 0 0.958611 -2.445701 0.303695 20 1 0 0.286774 -1.245929 2.342221 21 1 0 0.285885 1.246468 2.341267 22 1 0 3.109366 1.138943 -0.290335 23 1 0 3.109712 -1.139961 -0.292467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257247 0.000000 3 C 2.257454 1.382302 0.000000 4 H 1.095724 3.043459 3.043497 0.000000 5 H 3.191588 1.081090 2.209992 4.021584 0.000000 6 H 3.191378 2.209580 1.081144 4.021534 2.687068 7 H 1.102986 2.956665 2.957188 1.802190 3.698976 8 O 1.422198 2.258959 1.389685 2.067006 3.252245 9 O 1.422367 1.389364 2.259001 2.066925 2.099876 10 C 3.897730 3.016419 2.306262 4.142752 3.702543 11 C 4.800849 3.204454 2.847723 5.233938 3.450407 12 C 4.801190 2.848536 3.203462 5.234492 2.777662 13 C 3.900133 2.308764 3.017473 4.145162 2.524189 14 C 3.638007 2.844967 3.169005 3.545312 3.474741 15 C 3.636942 3.168876 2.844091 3.544067 3.983112 16 H 4.279344 3.754276 2.707742 4.511977 4.485777 17 H 5.003183 3.334562 2.805744 5.615171 3.431554 18 H 5.002010 2.804924 3.331989 5.614361 2.337138 19 H 4.282285 2.710087 3.755352 4.515098 2.642864 20 H 3.772003 3.447288 3.915132 3.412510 4.095499 21 H 3.770198 3.914564 3.446416 3.410252 4.844438 22 H 5.797184 4.283021 3.897063 6.131710 4.499638 23 H 5.798360 3.898098 4.282320 6.133475 3.757210 6 7 8 9 10 6 H 0.000000 7 H 3.698824 0.000000 8 O 2.099912 2.075428 0.000000 9 O 3.251921 2.075566 2.294877 0.000000 10 C 2.523545 4.865249 2.953861 3.872060 0.000000 11 C 2.777798 5.703433 3.958802 4.387256 1.515016 12 C 3.449446 5.703620 4.387371 3.959103 2.559795 13 C 3.703594 4.867496 3.874413 2.955748 2.732649 14 C 3.983884 4.719803 3.592688 3.108471 2.402016 15 C 3.475367 4.718877 3.108517 3.591040 1.383301 16 H 2.642513 5.144900 3.087733 4.555667 1.088930 17 H 2.338430 5.758382 4.027111 4.647862 2.156593 18 H 3.428506 5.756943 4.646152 4.026286 3.324718 19 H 4.486496 5.147636 4.558152 3.090256 3.814425 20 H 4.845501 4.816848 4.057894 3.276886 3.378927 21 H 4.096324 4.815252 3.276671 4.055556 2.146391 22 H 3.757758 6.733132 4.913592 5.419703 2.129267 23 H 4.498639 6.733964 5.420528 4.914501 3.281180 11 12 13 14 15 11 C 0.000000 12 C 1.557911 0.000000 13 C 2.559716 1.514919 0.000000 14 C 2.922015 2.518173 1.383158 0.000000 15 C 2.517963 2.922416 2.402110 1.411298 0.000000 16 H 2.218968 3.541614 3.814547 3.385560 2.135429 17 H 1.098352 2.204267 3.325818 3.845846 3.388354 18 H 2.204334 1.098366 2.156490 3.387989 3.845322 19 H 3.541632 2.218972 1.088922 2.135386 3.385611 20 H 4.008590 3.491150 2.146190 1.087288 2.167860 21 H 3.490962 4.008992 3.379005 2.167898 1.087277 22 H 1.098691 2.181186 3.279729 3.496450 3.001875 23 H 2.181142 1.098713 2.129343 3.003522 3.498522 16 17 18 19 20 16 H 0.000000 17 H 2.505606 0.000000 18 H 4.211872 2.344517 0.000000 19 H 4.890692 4.213054 2.505798 0.000000 20 H 4.270405 4.925269 4.290721 2.458943 0.000000 21 H 2.459112 4.291056 4.924642 4.270406 2.492397 22 H 2.586114 1.746760 2.897887 4.222356 4.537069 23 H 4.223520 2.896579 1.746681 2.586039 3.862872 21 22 23 21 H 0.000000 22 H 3.861209 0.000000 23 H 4.539339 2.278905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551971 0.000446 0.276532 2 6 0 0.756220 0.690788 -0.904089 3 6 0 0.755831 -0.691514 -0.902946 4 1 0 2.661511 0.001063 1.366767 5 1 0 0.442962 1.342945 -1.707405 6 1 0 0.443634 -1.344123 -1.706380 7 1 0 3.544691 0.000551 -0.204183 8 8 0 1.817136 -1.147264 -0.130192 9 8 0 1.816433 1.147612 -0.131048 10 6 0 -1.098315 -1.366115 0.291165 11 6 0 -2.083249 -0.780338 -0.699817 12 6 0 -2.083799 0.777571 -0.701802 13 6 0 -1.101066 1.366532 0.289330 14 6 0 -0.811285 0.706936 1.470044 15 6 0 -0.810070 -0.704361 1.471215 16 1 0 -0.959571 -2.445114 0.243418 17 1 0 -1.888659 -1.174813 -1.706247 18 1 0 -1.887746 1.169702 -1.708879 19 1 0 -0.963415 2.445576 0.239654 20 1 0 -0.373133 1.248523 2.304850 21 1 0 -0.371005 -1.243873 2.306871 22 1 0 -3.086942 -1.140891 -0.435759 23 1 0 -3.088300 1.138009 -0.440590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399162 0.9975109 0.9284223 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 648.5643069840 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000478 0.000522 -0.000184 Ang= 0.08 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) = -500.490423683 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000056490 -0.000023494 0.000168740 2 6 0.000186657 -0.000038268 -0.000560343 3 6 0.000057805 0.000040194 -0.000619798 4 1 0.000087717 0.000003482 -0.000217301 5 1 0.000184802 0.000020034 0.000072234 6 1 0.000203391 -0.000014500 0.000091627 7 1 0.000219958 -0.000004324 -0.000313890 8 8 -0.000131522 0.000479597 0.000788044 9 8 -0.000225100 -0.000459894 0.000785388 10 6 0.000042660 0.000040852 0.000167948 11 6 -0.000226097 -0.000068605 -0.000067982 12 6 -0.000186984 0.000074511 -0.000065018 13 6 -0.000004311 -0.000058817 0.000116164 14 6 0.000111911 -0.000179763 -0.000114030 15 6 0.000103485 0.000194492 -0.000160937 16 1 -0.000045366 -0.000014846 -0.000018254 17 1 -0.000007607 -0.000021200 0.000004954 18 1 -0.000008569 0.000021553 0.000006505 19 1 -0.000026909 0.000010531 -0.000006803 20 1 -0.000131014 0.000003814 -0.000061122 21 1 -0.000137022 -0.000004768 -0.000062571 22 1 -0.000003485 0.000023653 0.000033955 23 1 -0.000007909 -0.000024235 0.000032491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788044 RMS 0.000213607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465508 RMS 0.000106618 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 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04363 0.04643 0.05189 Eigenvalues --- 0.05190 0.05474 0.07201 0.07206 0.07504 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11871 0.12667 0.14568 0.18629 0.18994 Eigenvalues --- 0.23390 0.25509 0.25891 0.25957 0.28656 Eigenvalues --- 0.29609 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32036 0.32720 0.33948 0.35272 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41522 0.41672 0.43830 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56177 0.56174 -0.17477 0.17476 0.15242 D17 R5 D75 D51 D65 1 -0.15228 -0.12432 -0.11764 0.11761 0.11193 RFO step: Lambda0=5.636591586D-09 Lambda=-4.52402608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05914050 RMS(Int)= 0.03276916 Iteration 2 RMS(Cart)= 0.04439836 RMS(Int)= 0.00459167 Iteration 3 RMS(Cart)= 0.00274068 RMS(Int)= 0.00388927 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00388927 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07062 -0.00023 0.00000 -0.00722 -0.00722 2.06340 R2 2.08434 -0.00005 0.00000 0.00947 0.00947 2.09381 R3 2.68756 0.00009 0.00000 -0.00337 -0.00420 2.68336 R4 2.68788 0.00006 0.00000 -0.00655 -0.00702 2.68086 R5 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R6 2.04296 -0.00001 0.00000 0.00176 0.00176 2.04472 R7 2.62552 0.00047 0.00000 0.00995 0.01043 2.63595 R8 4.36293 -0.00028 0.00000 -0.04140 -0.04176 4.32117 R9 2.04307 -0.00001 0.00000 0.00083 0.00083 2.04389 R10 2.62612 0.00041 0.00000 0.00435 0.00439 2.63052 R11 4.35820 -0.00028 0.00000 0.00050 0.00008 4.35829 R12 2.86297 -0.00011 0.00000 -0.00165 -0.00077 2.86219 R13 2.61406 -0.00017 0.00000 -0.00247 -0.00292 2.61114 R14 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R15 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R16 2.07558 -0.00001 0.00000 0.00027 0.00027 2.07585 R17 2.07623 0.00001 0.00000 0.00032 0.00032 2.07655 R18 2.86278 -0.00009 0.00000 0.00003 0.00093 2.86371 R19 2.07561 -0.00001 0.00000 0.00009 0.00009 2.07570 R20 2.07627 0.00001 0.00000 -0.00007 -0.00007 2.07620 R21 2.61379 -0.00014 0.00000 0.00007 -0.00040 2.61339 R22 2.05776 -0.00001 0.00000 0.00021 0.00021 2.05797 R23 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66564 R24 2.05468 0.00001 0.00000 -0.00094 -0.00094 2.05374 R25 2.05466 0.00001 0.00000 -0.00075 -0.00075 2.05391 A1 1.92162 0.00022 0.00000 0.00792 0.00761 1.92923 A2 1.91416 -0.00014 0.00000 -0.00754 -0.00150 1.91267 A3 1.91384 -0.00014 0.00000 -0.00443 0.00159 1.91544 A4 1.91822 -0.00017 0.00000 0.00553 0.01007 1.92829 A5 1.91820 -0.00018 0.00000 0.00558 0.01010 1.92830 A6 1.87729 0.00041 0.00000 -0.00748 -0.02900 1.84829 A7 2.21902 -0.00001 0.00000 -0.00005 0.00137 2.22040 A8 1.90557 0.00005 0.00000 -0.00717 -0.01400 1.89157 A9 1.86715 0.00001 0.00000 0.00640 0.00660 1.87375 A10 2.02218 0.00006 0.00000 0.01624 0.01989 2.04207 A11 1.54523 -0.00001 0.00000 0.00514 0.00461 1.54984 A12 1.80290 -0.00018 0.00000 -0.02944 -0.02489 1.77802 A13 2.21817 -0.00001 0.00000 0.00770 0.00899 2.22716 A14 1.90519 0.00006 0.00000 -0.00342 -0.01071 1.89448 A15 1.86833 0.00001 0.00000 -0.00440 -0.00408 1.86425 A16 2.02172 0.00005 0.00000 0.02045 0.02387 2.04559 A17 1.54684 -0.00002 0.00000 -0.00912 -0.00954 1.53730 A18 1.80302 -0.00020 0.00000 -0.03159 -0.02724 1.77579 A19 1.86394 -0.00026 0.00000 -0.01919 -0.04564 1.81831 A20 1.86384 -0.00027 0.00000 -0.01819 -0.04375 1.82009 A21 1.64175 -0.00005 0.00000 0.00209 0.00084 1.64259 A22 1.70544 -0.00004 0.00000 -0.01617 -0.01535 1.69009 A23 1.73625 -0.00001 0.00000 0.00052 0.00081 1.73707 A24 2.10424 0.00000 0.00000 0.00548 0.00509 2.10932 A25 2.02336 0.00003 0.00000 0.00049 0.00159 2.02495 A26 2.07702 0.00001 0.00000 -0.00004 -0.00080 2.07622 A27 1.96894 0.00004 0.00000 -0.00011 -0.00042 1.96852 A28 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A29 1.88579 -0.00004 0.00000 0.00138 0.00148 1.88727 A30 1.93697 -0.00001 0.00000 0.00014 0.00041 1.93738 A31 1.90514 -0.00001 0.00000 0.00039 0.00032 1.90546 A32 1.83818 0.00002 0.00000 -0.00066 -0.00071 1.83747 A33 1.96894 0.00003 0.00000 -0.00021 -0.00050 1.96844 A34 1.93705 -0.00001 0.00000 -0.00050 -0.00025 1.93680 A35 1.90506 0.00000 0.00000 0.00121 0.00112 1.90618 A36 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92234 A37 1.88599 -0.00004 0.00000 0.00007 0.00015 1.88614 A38 1.83802 0.00001 0.00000 0.00064 0.00060 1.83862 A39 1.64073 -0.00005 0.00000 0.01022 0.00898 1.64971 A40 1.70433 -0.00004 0.00000 -0.00660 -0.00579 1.69854 A41 1.73631 0.00000 0.00000 0.00088 0.00116 1.73747 A42 2.10482 -0.00001 0.00000 0.00083 0.00047 2.10529 A43 2.02351 0.00004 0.00000 -0.00105 0.00005 2.02356 A44 2.07717 0.00001 0.00000 -0.00150 -0.00220 2.07497 A45 2.06891 0.00001 0.00000 -0.00142 -0.00080 2.06810 A46 2.09705 -0.00003 0.00000 0.00044 0.00015 2.09721 A47 2.09108 0.00001 0.00000 -0.00018 -0.00059 2.09049 A48 2.06860 0.00002 0.00000 0.00122 0.00186 2.07046 A49 2.09719 -0.00003 0.00000 -0.00059 -0.00089 2.09630 A50 2.09115 0.00000 0.00000 -0.00087 -0.00129 2.08986 D1 2.20227 0.00014 0.00000 0.36787 0.36415 2.56641 D2 -1.96604 0.00022 0.00000 0.37639 0.37915 -1.58689 D3 0.12188 0.00015 0.00000 0.38182 0.37964 0.50152 D4 -2.20321 -0.00013 0.00000 -0.35926 -0.35552 -2.55873 D5 1.96531 -0.00021 0.00000 -0.36980 -0.37259 1.59272 D6 -0.12262 -0.00014 0.00000 -0.37519 -0.37306 -0.49569 D7 0.00205 -0.00001 0.00000 -0.01936 -0.01932 -0.01728 D8 2.57210 0.00021 0.00000 0.03318 0.03076 2.60286 D9 -1.77055 0.00001 0.00000 -0.00708 -0.00727 -1.77781 D10 -2.57130 -0.00021 0.00000 -0.04135 -0.03878 -2.61008 D11 -0.00125 0.00001 0.00000 0.01119 0.01130 0.01005 D12 1.93929 -0.00018 0.00000 -0.02907 -0.02673 1.91257 D13 1.77189 -0.00003 0.00000 -0.00717 -0.00694 1.76495 D14 -1.94124 0.00020 0.00000 0.04537 0.04314 -1.89810 D15 -0.00070 0.00000 0.00000 0.00511 0.00511 0.00441 D16 0.07734 0.00006 0.00000 0.22714 0.22359 0.30093 D17 -2.56731 -0.00009 0.00000 0.21275 0.21167 -2.35563 D18 2.05959 0.00001 0.00000 0.21726 0.21397 2.27356 D19 -1.12796 0.00002 0.00000 -0.00129 -0.00199 -1.12996 D20 0.99466 0.00000 0.00000 0.00052 -0.00069 0.99397 D21 3.11065 0.00000 0.00000 -0.00265 -0.00428 3.10637 D22 1.11629 0.00000 0.00000 0.00191 0.00265 1.11894 D23 -3.04428 -0.00002 0.00000 0.00372 0.00396 -3.04032 D24 -0.92829 -0.00002 0.00000 0.00055 0.00037 -0.92792 D25 -3.13791 0.00004 0.00000 0.01736 0.02205 -3.11586 D26 -1.01529 0.00002 0.00000 0.01917 0.02336 -0.99193 D27 1.10070 0.00002 0.00000 0.01600 0.01976 1.12047 D28 -0.07538 -0.00008 0.00000 -0.24475 -0.24097 -0.31635 D29 2.56624 0.00009 0.00000 -0.20236 -0.20074 2.36549 D30 -2.05888 -0.00002 0.00000 -0.22310 -0.21956 -2.27843 D31 1.12896 -0.00002 0.00000 -0.00597 -0.00525 1.12370 D32 -0.99346 0.00000 0.00000 -0.00930 -0.00811 -1.00157 D33 -3.10959 0.00001 0.00000 -0.00491 -0.00329 -3.11287 D34 -1.11524 0.00000 0.00000 -0.00985 -0.01048 -1.12572 D35 3.04553 0.00002 0.00000 -0.01318 -0.01334 3.03219 D36 0.92940 0.00002 0.00000 -0.00879 -0.00852 0.92088 D37 3.13901 -0.00004 0.00000 -0.02580 -0.03060 3.10841 D38 1.01660 -0.00002 0.00000 -0.02913 -0.03346 0.98314 D39 -1.09953 -0.00001 0.00000 -0.02474 -0.02863 -1.12817 D40 -1.21490 -0.00001 0.00000 0.00054 0.00021 -1.21469 D41 0.96077 0.00001 0.00000 -0.00021 -0.00036 0.96040 D42 2.96060 0.00000 0.00000 -0.00083 -0.00094 2.95966 D43 0.55548 -0.00008 0.00000 -0.01615 -0.01640 0.53908 D44 2.73114 -0.00007 0.00000 -0.01690 -0.01697 2.71417 D45 -1.55221 -0.00007 0.00000 -0.01752 -0.01755 -1.56976 D46 -3.00562 0.00002 0.00000 -0.00121 -0.00144 -3.00706 D47 -0.82996 0.00004 0.00000 -0.00196 -0.00201 -0.83196 D48 1.16988 0.00003 0.00000 -0.00258 -0.00258 1.16730 D49 1.14914 0.00001 0.00000 0.00551 0.00435 1.15349 D50 -1.74795 0.00005 0.00000 0.00677 0.00601 -1.74194 D51 -0.58547 0.00009 0.00000 0.01179 0.01176 -0.57371 D52 2.80063 0.00014 0.00000 0.01305 0.01342 2.81405 D53 2.98829 -0.00002 0.00000 -0.00379 -0.00426 2.98403 D54 0.09120 0.00002 0.00000 -0.00253 -0.00260 0.08860 D55 -0.00174 0.00000 0.00000 0.01269 0.01267 0.01093 D56 2.16649 0.00002 0.00000 0.01070 0.01079 2.17728 D57 -2.09854 0.00003 0.00000 0.01191 0.01203 -2.08651 D58 -2.16996 -0.00002 0.00000 0.01414 0.01404 -2.15591 D59 -0.00173 0.00000 0.00000 0.01216 0.01216 0.01043 D60 2.01643 0.00001 0.00000 0.01336 0.01341 2.02983 D61 2.09487 -0.00003 0.00000 0.01463 0.01449 2.10936 D62 -2.02009 -0.00001 0.00000 0.01265 0.01260 -2.00749 D63 -0.00193 0.00000 0.00000 0.01385 0.01385 0.01192 D64 1.21605 0.00000 0.00000 -0.00743 -0.00707 1.20897 D65 -0.55251 0.00008 0.00000 -0.00613 -0.00590 -0.55841 D66 3.00634 -0.00001 0.00000 -0.00137 -0.00113 3.00521 D67 -0.95969 -0.00001 0.00000 -0.00578 -0.00561 -0.96530 D68 -2.72825 0.00007 0.00000 -0.00448 -0.00444 -2.73268 D69 0.83060 -0.00003 0.00000 0.00028 0.00033 0.83093 D70 -2.95941 -0.00001 0.00000 -0.00600 -0.00588 -2.96530 D71 1.55522 0.00007 0.00000 -0.00470 -0.00471 1.55051 D72 -1.16913 -0.00002 0.00000 0.00005 0.00007 -1.16906 D73 -1.14886 0.00000 0.00000 -0.00712 -0.00602 -1.15488 D74 1.74865 -0.00005 0.00000 -0.01244 -0.01173 1.73691 D75 0.58398 -0.00009 0.00000 0.00108 0.00114 0.58512 D76 -2.80169 -0.00013 0.00000 -0.00424 -0.00458 -2.80627 D77 -2.98745 0.00001 0.00000 -0.00369 -0.00322 -2.99067 D78 -0.08993 -0.00003 0.00000 -0.00901 -0.00894 -0.09887 D79 0.00040 0.00000 0.00000 -0.00435 -0.00435 -0.00395 D80 2.89836 -0.00005 0.00000 -0.00557 -0.00595 2.89241 D81 -2.89797 0.00005 0.00000 0.00086 0.00124 -2.89673 D82 -0.00001 0.00000 0.00000 -0.00036 -0.00036 -0.00037 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686574 0.001800 NO RMS Displacement 0.100686 0.001200 NO Predicted change in Energy=-4.829348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609088 -0.004391 0.130285 2 6 0 -0.722421 -0.691705 -0.819869 3 6 0 -0.729249 0.691208 -0.820957 4 1 0 -3.070550 -0.005481 1.119883 5 1 0 -0.415559 -1.345311 -1.625723 6 1 0 -0.416758 1.352161 -1.618021 7 1 0 -3.385183 -0.002390 -0.660496 8 8 0 -1.764263 1.129488 0.000227 9 8 0 -1.764448 -1.136026 -0.005950 10 6 0 1.129506 1.368446 0.364551 11 6 0 2.111310 0.778708 -0.626562 12 6 0 2.110402 -0.780157 -0.622584 13 6 0 1.116562 -1.363913 0.361277 14 6 0 0.820504 -0.703005 1.539450 15 6 0 0.825122 0.707585 1.539225 16 1 0 0.991219 2.447479 0.315577 17 1 0 1.913184 1.169984 -1.633707 18 1 0 1.922292 -1.175725 -1.629886 19 1 0 0.977153 -2.442952 0.314010 20 1 0 0.369227 -1.241112 2.368850 21 1 0 0.376872 1.248353 2.368652 22 1 0 3.116517 1.139703 -0.368217 23 1 0 3.111604 -1.141655 -0.350553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221420 0.000000 3 C 2.218674 1.382931 0.000000 4 H 1.091903 3.122059 3.119924 0.000000 5 H 3.113391 1.082019 2.212117 4.047527 0.000000 6 H 3.114983 2.215370 1.081582 4.047458 2.697483 7 H 1.107999 2.755151 2.749693 1.807969 3.399084 8 O 1.419974 2.252718 1.392009 2.061109 3.253821 9 O 1.418652 1.394885 2.252700 2.061925 2.118246 10 C 3.989567 3.012758 2.306306 4.483154 3.703093 11 C 4.844402 3.198362 2.848547 5.524192 3.448891 12 C 4.841716 2.841061 3.204354 5.520741 2.775998 13 C 3.972673 2.286663 3.004699 4.466848 2.509165 14 C 3.773050 2.819066 3.149140 3.975283 3.458139 15 C 3.779659 3.149321 2.826091 3.982533 3.971217 16 H 4.359841 3.752370 2.708543 4.812680 4.486973 17 H 4.994174 3.327858 2.805752 5.813913 3.427801 18 H 5.000364 2.808008 3.342226 5.818864 2.343998 19 H 4.340675 2.690929 3.744718 4.793182 2.628122 20 H 3.925687 3.414890 3.887850 3.862483 4.072268 21 H 3.936447 3.890879 3.421625 3.875080 4.828051 22 H 5.860035 4.277323 3.898210 6.465732 4.498019 23 H 5.852427 3.888761 4.281684 6.455393 3.756117 6 7 8 9 10 6 H 0.000000 7 H 3.400472 0.000000 8 O 2.117565 2.084487 0.000000 9 O 3.256703 2.083349 2.265523 0.000000 10 C 2.514317 4.828284 2.926385 3.845077 0.000000 11 C 2.775422 5.551820 3.941571 4.367250 1.514608 12 C 3.453145 5.550479 4.364363 3.939713 2.559900 13 C 3.694015 4.812845 3.827083 2.913247 2.732392 14 C 3.965368 4.797752 3.522536 3.042654 2.401412 15 C 3.453396 4.803072 3.041616 3.534450 1.381755 16 H 2.630765 5.109547 3.070705 4.531952 1.088960 17 H 2.337107 5.513103 4.024301 4.635974 2.155591 18 H 3.444053 5.521388 4.643487 4.028747 3.328528 19 H 4.480916 5.092738 4.513995 3.053982 3.814777 20 H 4.820578 4.980659 3.972644 3.194259 3.377134 21 H 4.066225 4.989304 3.195000 3.988640 2.144132 22 H 3.753823 6.607716 4.894678 5.397592 2.130138 23 H 4.502770 6.603199 5.390290 4.888217 3.277300 11 12 13 14 15 11 C 0.000000 12 C 1.558871 0.000000 13 C 2.560504 1.515412 0.000000 14 C 2.924596 2.518766 1.382947 0.000000 15 C 2.519915 2.922112 2.400750 1.410597 0.000000 16 H 2.219690 3.542647 3.813727 3.384163 2.133573 17 H 1.098495 2.205519 3.321928 3.843301 3.386028 18 H 2.205039 1.098415 2.156235 3.388524 3.846284 19 H 3.542610 2.219538 1.089033 2.133930 3.383806 20 H 4.010863 3.491826 2.145679 1.086791 2.166457 21 H 3.492871 4.008425 3.376482 2.166145 1.086880 22 H 1.098863 2.182392 3.286347 3.508054 3.012566 23 H 2.182788 1.098676 2.129858 3.002277 3.495561 16 17 18 19 20 16 H 0.000000 17 H 2.506336 0.000000 18 H 4.216554 2.345730 0.000000 19 H 4.890451 4.209877 2.505571 0.000000 20 H 4.267143 4.921143 4.290242 2.456901 0.000000 21 H 2.455696 4.287805 4.924711 4.267039 2.489477 22 H 2.587420 1.746537 2.894682 4.228206 4.550540 23 H 4.221569 2.902821 1.747088 2.586677 3.863376 21 22 23 21 H 0.000000 22 H 3.874005 0.000000 23 H 4.537067 2.281432 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626155 -0.003476 0.128207 2 6 0 0.762222 0.694305 -0.858487 3 6 0 0.765526 -0.688593 -0.867380 4 1 0 3.066132 -0.009261 1.127526 5 1 0 0.474517 1.353311 -1.667005 6 1 0 0.468634 -1.344155 -1.674792 7 1 0 3.419144 -0.003060 -0.645634 8 8 0 1.781432 -1.134322 -0.026577 9 8 0 1.787559 1.131181 -0.019721 10 6 0 -1.120135 -1.367574 0.273811 11 6 0 -2.078784 -0.769566 -0.734858 12 6 0 -2.073965 0.789244 -0.721897 13 6 0 -1.100118 1.364716 0.286531 14 6 0 -0.831276 0.696316 1.467000 15 6 0 -0.839505 -0.714232 1.458563 16 1 0 -0.983589 -2.446678 0.221630 17 1 0 -1.859951 -1.155632 -1.739724 18 1 0 -1.863126 1.190033 -1.722612 19 1 0 -0.956955 2.443627 0.248490 20 1 0 -0.396645 1.228477 2.309030 21 1 0 -0.410666 -1.260917 2.294350 22 1 0 -3.090260 -1.129323 -0.500353 23 1 0 -3.079881 1.151876 -0.469468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697155 0.9967568 0.9245963 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 649.6425088626 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003354 0.000918 0.001332 Ang= -0.43 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) = -500.489935511 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.001616581 0.000238785 0.003267528 2 6 0.001867967 -0.001579925 -0.000747520 3 6 0.003369631 0.001535039 -0.000349004 4 1 0.000707817 -0.000113792 0.000671587 5 1 0.000029983 -0.000052570 0.000019607 6 1 -0.000110431 -0.000012686 -0.000130626 7 1 0.002264359 0.000084415 0.000288179 8 8 -0.005276941 0.001845063 -0.001708646 9 8 -0.004125977 -0.001983076 -0.001627974 10 6 -0.000246238 0.000306988 -0.000454077 11 6 -0.000026983 -0.000469841 0.000002035 12 6 -0.000369322 0.000418340 -0.000005674 13 6 0.000135414 -0.000150617 -0.000035689 14 6 0.000192832 -0.000201422 0.000137900 15 6 0.000287797 0.000083924 0.000570139 16 1 0.000197940 0.000000457 -0.000043334 17 1 -0.000040090 -0.000124263 0.000101069 18 1 -0.000018093 0.000120523 0.000083788 19 1 0.000035774 0.000036229 -0.000131799 20 1 -0.000165648 0.000014250 -0.000047487 21 1 -0.000111250 -0.000005112 -0.000033747 22 1 -0.000126764 -0.000008209 0.000079055 23 1 -0.000088358 0.000017500 0.000094690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276941 RMS 0.001199984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695292 RMS 0.000559144 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 0.00188 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02302 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04363 0.04640 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11868 0.12544 0.14558 0.18549 0.18963 Eigenvalues --- 0.22673 0.25201 0.25517 0.25888 0.28336 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31784 Eigenvalues --- 0.31909 0.32733 0.33953 0.35266 0.35271 Eigenvalues --- 0.35971 0.36063 0.36916 0.38790 0.39040 Eigenvalues --- 0.41441 0.41508 0.43827 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.56243 -0.56133 0.17513 -0.17468 0.15570 D29 R5 D51 D75 D65 1 -0.15490 0.12351 -0.11774 0.11772 -0.11200 RFO step: Lambda0=9.853296155D-06 Lambda=-1.71018807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529219 RMS(Int)= 0.00369556 Iteration 2 RMS(Cart)= 0.00444536 RMS(Int)= 0.00122657 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00122655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 0.00031 0.00000 0.00359 0.00359 2.06699 R2 2.09381 -0.00179 0.00000 -0.00758 -0.00758 2.08623 R3 2.68336 -0.00061 0.00000 0.00143 0.00120 2.68456 R4 2.68086 -0.00026 0.00000 0.00424 0.00416 2.68502 R5 2.61336 0.00205 0.00000 0.00147 0.00128 2.61464 R6 2.04472 0.00003 0.00000 -0.00114 -0.00114 2.04358 R7 2.63595 0.00205 0.00000 -0.00176 -0.00160 2.63435 R8 4.32117 -0.00022 0.00000 0.02757 0.02747 4.34864 R9 2.04389 0.00006 0.00000 -0.00047 -0.00047 2.04343 R10 2.63052 0.00270 0.00000 0.00375 0.00371 2.63423 R11 4.35829 -0.00020 0.00000 -0.00194 -0.00207 4.35622 R12 2.86219 -0.00014 0.00000 -0.00048 -0.00020 2.86200 R13 2.61114 0.00058 0.00000 0.00193 0.00177 2.61291 R14 2.05784 -0.00002 0.00000 -0.00012 -0.00012 2.05772 R15 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R16 2.07585 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R17 2.07655 -0.00010 0.00000 -0.00026 -0.00026 2.07629 R18 2.86371 -0.00026 0.00000 -0.00191 -0.00161 2.86210 R19 2.07570 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R20 2.07620 -0.00006 0.00000 0.00010 0.00010 2.07630 R21 2.61339 0.00029 0.00000 -0.00017 -0.00035 2.61304 R22 2.05797 -0.00003 0.00000 -0.00027 -0.00027 2.05770 R23 2.66564 0.00053 0.00000 0.00266 0.00231 2.66796 R24 2.05374 0.00003 0.00000 0.00054 0.00054 2.05428 R25 2.05391 0.00002 0.00000 0.00039 0.00039 2.05429 A1 1.92923 0.00120 0.00000 0.00290 0.00274 1.93197 A2 1.91267 -0.00007 0.00000 0.00055 0.00216 1.91483 A3 1.91544 -0.00019 0.00000 -0.00273 -0.00114 1.91430 A4 1.92829 -0.00168 0.00000 -0.01583 -0.01418 1.91411 A5 1.92830 -0.00160 0.00000 -0.01540 -0.01376 1.91454 A6 1.84829 0.00237 0.00000 0.03156 0.02487 1.87316 A7 2.22040 -0.00020 0.00000 -0.00051 0.00000 2.22039 A8 1.89157 0.00001 0.00000 0.01216 0.01000 1.90157 A9 1.87375 -0.00015 0.00000 -0.00484 -0.00479 1.86896 A10 2.04207 0.00005 0.00000 -0.01203 -0.01087 2.03120 A11 1.54984 0.00028 0.00000 -0.00237 -0.00259 1.54725 A12 1.77802 0.00014 0.00000 0.00713 0.00858 1.78660 A13 2.22716 -0.00023 0.00000 -0.00595 -0.00550 2.22166 A14 1.89448 -0.00018 0.00000 0.00928 0.00695 1.90143 A15 1.86425 -0.00008 0.00000 0.00310 0.00322 1.86747 A16 2.04559 0.00013 0.00000 -0.01520 -0.01405 2.03154 A17 1.53730 0.00033 0.00000 0.00739 0.00722 1.54452 A18 1.77579 0.00035 0.00000 0.01144 0.01274 1.78852 A19 1.81831 -0.00058 0.00000 0.03863 0.03010 1.84840 A20 1.82009 -0.00053 0.00000 0.03625 0.02813 1.84822 A21 1.64259 -0.00013 0.00000 -0.00074 -0.00115 1.64144 A22 1.69009 0.00018 0.00000 0.00752 0.00779 1.69788 A23 1.73707 -0.00001 0.00000 -0.00056 -0.00047 1.73659 A24 2.10932 -0.00028 0.00000 -0.00249 -0.00260 2.10672 A25 2.02495 0.00013 0.00000 -0.00192 -0.00155 2.02340 A26 2.07622 0.00013 0.00000 0.00176 0.00150 2.07772 A27 1.96852 0.00022 0.00000 0.00109 0.00098 1.96949 A28 1.92234 -0.00004 0.00000 0.00018 0.00021 1.92255 A29 1.88727 -0.00013 0.00000 -0.00128 -0.00125 1.88602 A30 1.93738 -0.00008 0.00000 -0.00075 -0.00066 1.93671 A31 1.90546 -0.00006 0.00000 0.00012 0.00009 1.90555 A32 1.83747 0.00008 0.00000 0.00059 0.00058 1.83805 A33 1.96844 0.00030 0.00000 0.00123 0.00114 1.96958 A34 1.93680 -0.00011 0.00000 -0.00036 -0.00027 1.93653 A35 1.90618 -0.00010 0.00000 -0.00065 -0.00068 1.90550 A36 1.92234 -0.00004 0.00000 0.00082 0.00085 1.92319 A37 1.88614 -0.00016 0.00000 -0.00108 -0.00105 1.88508 A38 1.83862 0.00009 0.00000 -0.00011 -0.00012 1.83850 A39 1.64971 -0.00013 0.00000 -0.00475 -0.00516 1.64455 A40 1.69854 0.00020 0.00000 0.00100 0.00128 1.69982 A41 1.73747 -0.00011 0.00000 -0.00195 -0.00188 1.73559 A42 2.10529 -0.00023 0.00000 -0.00010 -0.00021 2.10508 A43 2.02356 0.00012 0.00000 -0.00036 -0.00001 2.02354 A44 2.07497 0.00012 0.00000 0.00278 0.00255 2.07752 A45 2.06810 0.00006 0.00000 0.00058 0.00078 2.06889 A46 2.09721 -0.00004 0.00000 -0.00036 -0.00045 2.09676 A47 2.09049 -0.00002 0.00000 -0.00027 -0.00040 2.09008 A48 2.07046 -0.00005 0.00000 -0.00136 -0.00115 2.06932 A49 2.09630 0.00001 0.00000 0.00020 0.00010 2.09640 A50 2.08986 0.00004 0.00000 0.00039 0.00025 2.09011 D1 2.56641 -0.00043 0.00000 -0.19216 -0.19314 2.37327 D2 -1.58689 -0.00007 0.00000 -0.19852 -0.19751 -1.78440 D3 0.50152 -0.00150 0.00000 -0.20682 -0.20714 0.29438 D4 -2.55873 0.00020 0.00000 0.18456 0.18557 -2.37316 D5 1.59272 -0.00012 0.00000 0.19288 0.19185 1.78457 D6 -0.49569 0.00135 0.00000 0.20147 0.20175 -0.29394 D7 -0.01728 0.00012 0.00000 0.01506 0.01509 -0.00219 D8 2.60286 -0.00043 0.00000 -0.01328 -0.01394 2.58891 D9 -1.77781 -0.00015 0.00000 0.00524 0.00523 -1.77258 D10 -2.61008 0.00037 0.00000 0.01891 0.01967 -2.59041 D11 0.01005 -0.00018 0.00000 -0.00943 -0.00936 0.00070 D12 1.91257 0.00011 0.00000 0.00909 0.00982 1.92239 D13 1.76495 0.00027 0.00000 0.00754 0.00757 1.77252 D14 -1.89810 -0.00028 0.00000 -0.02080 -0.02146 -1.91956 D15 0.00441 0.00001 0.00000 -0.00228 -0.00228 0.00213 D16 0.30093 -0.00122 0.00000 -0.11801 -0.11885 0.18208 D17 -2.35563 -0.00091 0.00000 -0.11771 -0.11779 -2.47343 D18 2.27356 -0.00132 0.00000 -0.11571 -0.11651 2.15705 D19 -1.12996 0.00019 0.00000 0.00174 0.00150 -1.12845 D20 0.99397 -0.00003 0.00000 0.00086 0.00048 0.99445 D21 3.10637 0.00012 0.00000 0.00355 0.00302 3.10938 D22 1.11894 0.00005 0.00000 -0.00081 -0.00054 1.11840 D23 -3.04032 -0.00017 0.00000 -0.00169 -0.00157 -3.04188 D24 -0.92792 -0.00002 0.00000 0.00100 0.00097 -0.92695 D25 -3.11586 0.00018 0.00000 -0.01307 -0.01156 -3.12742 D26 -0.99193 -0.00005 0.00000 -0.01395 -0.01259 -1.00452 D27 1.12047 0.00010 0.00000 -0.01126 -0.01005 1.11041 D28 -0.31635 0.00147 0.00000 0.13215 0.13313 -0.18323 D29 2.36549 0.00087 0.00000 0.10933 0.10968 2.47517 D30 -2.27843 0.00146 0.00000 0.12018 0.12107 -2.15736 D31 1.12370 -0.00021 0.00000 0.00170 0.00195 1.12565 D32 -1.00157 0.00007 0.00000 0.00318 0.00357 -0.99800 D33 -3.11287 -0.00011 0.00000 -0.00053 0.00001 -3.11286 D34 -1.12572 -0.00006 0.00000 0.00473 0.00451 -1.12122 D35 3.03219 0.00022 0.00000 0.00622 0.00613 3.03832 D36 0.92088 0.00004 0.00000 0.00250 0.00257 0.92345 D37 3.10841 -0.00029 0.00000 0.01790 0.01632 3.12473 D38 0.98314 0.00000 0.00000 0.01938 0.01794 1.00108 D39 -1.12817 -0.00018 0.00000 0.01566 0.01439 -1.11378 D40 -1.21469 -0.00010 0.00000 -0.00237 -0.00248 -1.21718 D41 0.96040 -0.00007 0.00000 -0.00241 -0.00247 0.95793 D42 2.95966 -0.00007 0.00000 -0.00232 -0.00236 2.95730 D43 0.53908 -0.00002 0.00000 0.00559 0.00551 0.54458 D44 2.71417 0.00001 0.00000 0.00554 0.00552 2.71969 D45 -1.56976 0.00001 0.00000 0.00563 0.00563 -1.56413 D46 -3.00706 -0.00004 0.00000 -0.00100 -0.00107 -3.00813 D47 -0.83196 -0.00002 0.00000 -0.00105 -0.00106 -0.83302 D48 1.16730 -0.00002 0.00000 -0.00095 -0.00095 1.16634 D49 1.15349 -0.00003 0.00000 -0.00163 -0.00201 1.15148 D50 -1.74194 0.00000 0.00000 0.00180 0.00155 -1.74039 D51 -0.57371 0.00007 0.00000 -0.00491 -0.00493 -0.57864 D52 2.81405 0.00010 0.00000 -0.00148 -0.00137 2.81268 D53 2.98403 0.00010 0.00000 0.00273 0.00258 2.98661 D54 0.08860 0.00013 0.00000 0.00616 0.00614 0.09474 D55 0.01093 -0.00002 0.00000 -0.00444 -0.00444 0.00649 D56 2.17728 0.00006 0.00000 -0.00271 -0.00268 2.17460 D57 -2.08651 0.00006 0.00000 -0.00343 -0.00338 -2.08989 D58 -2.15591 -0.00007 0.00000 -0.00492 -0.00495 -2.16086 D59 0.01043 0.00002 0.00000 -0.00318 -0.00318 0.00725 D60 2.02983 0.00001 0.00000 -0.00390 -0.00388 2.02595 D61 2.10936 -0.00008 0.00000 -0.00528 -0.00532 2.10403 D62 -2.00749 0.00000 0.00000 -0.00354 -0.00356 -2.01104 D63 0.01192 -0.00001 0.00000 -0.00426 -0.00426 0.00765 D64 1.20897 0.00016 0.00000 0.00165 0.00178 1.21076 D65 -0.55841 0.00004 0.00000 0.00344 0.00351 -0.55490 D66 3.00521 -0.00001 0.00000 -0.00308 -0.00300 3.00221 D67 -0.96530 0.00011 0.00000 0.00058 0.00065 -0.96465 D68 -2.73268 0.00000 0.00000 0.00237 0.00237 -2.73031 D69 0.83093 -0.00005 0.00000 -0.00415 -0.00413 0.82680 D70 -2.96530 0.00011 0.00000 0.00087 0.00093 -2.96437 D71 1.55051 0.00000 0.00000 0.00266 0.00265 1.55316 D72 -1.16906 -0.00005 0.00000 -0.00386 -0.00385 -1.17291 D73 -1.15488 -0.00005 0.00000 0.00152 0.00187 -1.15301 D74 1.73691 -0.00005 0.00000 0.00129 0.00152 1.73843 D75 0.58512 -0.00013 0.00000 -0.00351 -0.00349 0.58163 D76 -2.80627 -0.00013 0.00000 -0.00374 -0.00385 -2.81012 D77 -2.99067 -0.00008 0.00000 0.00243 0.00258 -2.98809 D78 -0.09887 -0.00008 0.00000 0.00220 0.00222 -0.09665 D79 -0.00395 0.00004 0.00000 0.00421 0.00421 0.00026 D80 2.89241 0.00001 0.00000 0.00077 0.00064 2.89306 D81 -2.89673 0.00004 0.00000 0.00445 0.00457 -2.89216 D82 -0.00037 0.00001 0.00000 0.00101 0.00101 0.00064 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360389 0.001800 NO RMS Displacement 0.055197 0.001200 NO Predicted change in Energy=-1.125460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581052 -0.001130 0.174114 2 6 0 -0.716428 -0.690994 -0.872007 3 6 0 -0.717520 0.692611 -0.871197 4 1 0 -2.879840 -0.002552 1.226316 5 1 0 -0.388388 -1.344382 -1.668838 6 1 0 -0.389113 1.348490 -1.665713 7 1 0 -3.467964 -0.000704 -0.483285 8 8 0 -1.784816 1.143858 -0.096329 9 8 0 -1.783545 -1.145042 -0.098415 10 6 0 1.111387 1.367241 0.359238 11 6 0 2.115293 0.777770 -0.609481 12 6 0 2.116314 -0.779683 -0.605992 13 6 0 1.106905 -1.366290 0.358827 14 6 0 0.785676 -0.705171 1.530052 15 6 0 0.788198 0.706649 1.530135 16 1 0 0.975499 2.446326 0.306257 17 1 0 1.939622 1.168374 -1.620844 18 1 0 1.948486 -1.174827 -1.616854 19 1 0 0.968543 -2.445056 0.305909 20 1 0 0.317573 -1.243859 2.350072 21 1 0 0.322547 1.246934 2.350510 22 1 0 3.113624 1.140028 -0.327880 23 1 0 3.112951 -1.139298 -0.315132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246576 0.000000 3 C 2.246487 1.383606 0.000000 4 H 1.093804 3.091483 3.091673 0.000000 5 H 3.163632 1.081418 2.212215 4.048426 0.000000 6 H 3.164022 2.212827 1.081335 4.048811 2.692874 7 H 1.103987 2.863313 2.862884 1.807935 3.562975 8 O 1.420608 2.260489 1.393974 2.064636 3.257933 9 O 1.420852 1.394039 2.260657 2.064475 2.110078 10 C 3.942184 3.015494 2.305211 4.307906 3.703419 11 C 4.824558 3.200755 2.846152 5.378700 3.448795 12 C 4.824930 2.846586 3.204465 5.377996 2.778859 13 C 3.936852 2.301199 3.013397 4.301913 2.519485 14 C 3.697174 2.833091 3.159018 3.744588 3.466975 15 C 3.700214 3.160315 2.834392 3.748303 3.978003 16 H 4.319324 3.754157 2.707070 4.659094 4.486719 17 H 5.002610 3.327553 2.801558 5.718794 3.425767 18 H 5.010174 2.809031 3.339299 5.724560 2.343594 19 H 4.311585 2.702471 3.751446 4.650057 2.636735 20 H 3.831605 3.428791 3.898450 3.609311 4.081681 21 H 3.837349 3.901236 3.430511 3.616671 4.834821 22 H 5.829543 4.279955 3.895259 6.296240 4.498283 23 H 5.827217 3.895540 4.282244 6.291407 3.759515 6 7 8 9 10 6 H 0.000000 7 H 3.563396 0.000000 8 O 2.110173 2.071895 0.000000 9 O 3.258615 2.072414 2.288901 0.000000 10 C 2.520373 4.852997 2.940311 3.860265 0.000000 11 C 2.777301 5.638680 3.950721 4.377138 1.514503 12 C 3.453881 5.639683 4.379335 3.949686 2.559459 13 C 3.702278 4.848031 3.856171 2.934744 2.733534 14 C 3.976251 4.758493 3.559698 3.073481 2.402453 15 C 3.465757 4.761211 3.075213 3.562975 1.382690 16 H 2.637437 5.133781 3.078609 4.546868 1.088897 17 H 2.336121 5.648255 4.024449 4.640222 2.155516 18 H 3.440041 5.656985 4.650359 4.029219 3.326828 19 H 4.485702 5.126430 4.541265 3.070425 3.815345 20 H 4.831792 4.889135 4.013242 3.227933 3.378077 21 H 4.080052 4.894382 3.230885 4.019254 2.145205 22 H 3.755319 6.681522 4.903911 5.408925 2.129017 23 H 4.503067 6.680803 5.408216 4.901293 3.277769 11 12 13 14 15 11 C 0.000000 12 C 1.557458 0.000000 13 C 2.559582 1.514559 0.000000 14 C 2.923114 2.517704 1.382764 0.000000 15 C 2.518769 2.921663 2.402209 1.411821 0.000000 16 H 2.218509 3.541297 3.815242 3.386095 2.135284 17 H 1.098311 2.203650 3.322204 3.843164 3.386390 18 H 2.203466 1.098248 2.155977 3.387584 3.845746 19 H 3.541128 2.218650 1.088890 2.135221 3.385926 20 H 4.009705 3.491309 2.145481 1.087078 2.167548 21 H 3.492220 4.008201 3.378011 2.167568 1.087085 22 H 1.098724 2.181116 3.283310 3.503715 3.007931 23 H 2.181081 1.098730 2.128373 3.001563 3.495284 16 17 18 19 20 16 H 0.000000 17 H 2.505276 0.000000 18 H 4.214001 2.343221 0.000000 19 H 4.891387 4.208593 2.504155 0.000000 20 H 4.269369 4.921188 4.289656 2.458706 0.000000 21 H 2.458426 4.288678 4.924285 4.269484 2.490798 22 H 2.584593 1.746665 2.894401 4.225624 4.546675 23 H 4.220370 2.899472 1.746918 2.586345 3.863727 21 22 23 21 H 0.000000 22 H 3.869796 0.000000 23 H 4.537192 2.279362 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589122 -0.000173 0.210933 2 6 0 0.756421 0.691415 -0.889073 3 6 0 0.756918 -0.692191 -0.889448 4 1 0 2.856775 0.000206 1.271484 5 1 0 0.452275 1.345636 -1.694650 6 1 0 0.451795 -1.347237 -1.693873 7 1 0 3.495022 -0.000418 -0.420045 8 8 0 1.800729 -1.144577 -0.083862 9 8 0 1.800466 1.144324 -0.083972 10 6 0 -1.107733 -1.367084 0.285966 11 6 0 -2.082413 -0.776334 -0.711397 12 6 0 -2.082893 0.781116 -0.706571 13 6 0 -1.102111 1.366444 0.288089 14 6 0 -0.815809 0.704169 1.467690 15 6 0 -0.818915 -0.707648 1.466458 16 1 0 -0.970788 -2.446182 0.236063 17 1 0 -1.877176 -1.166139 -1.717488 18 1 0 -1.885186 1.177061 -1.711702 19 1 0 -0.961805 2.445195 0.240220 20 1 0 -0.371852 1.241942 2.301621 21 1 0 -0.377865 -1.248848 2.299723 22 1 0 -3.088758 -1.138398 -0.459657 23 1 0 -3.087520 1.140916 -0.444891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522084 0.9973047 0.9259816 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 648.8374220226 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002410 -0.001349 -0.000935 Ang= 0.33 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) = -500.490576800 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.000276292 -0.000120530 -0.001218465 2 6 -0.000800062 0.000327470 0.000282556 3 6 -0.000969041 -0.000337553 0.000377178 4 1 0.000224784 0.000031562 -0.000128441 5 1 0.000092927 -0.000012607 0.000068525 6 1 0.000053354 0.000003907 0.000042289 7 1 -0.000598990 -0.000031366 0.000270248 8 8 0.001054392 -0.000061725 0.000149942 9 8 0.000815601 0.000210740 0.000142905 10 6 -0.000080311 -0.000104275 0.000098956 11 6 0.000029596 0.000073740 -0.000002105 12 6 0.000036487 -0.000066593 -0.000005261 13 6 0.000008271 0.000072585 0.000116361 14 6 -0.000086426 0.000093854 -0.000086320 15 6 -0.000030236 -0.000076224 -0.000140653 16 1 -0.000027545 0.000006562 0.000054148 17 1 0.000010206 0.000017819 -0.000018886 18 1 -0.000015326 -0.000020172 -0.000018035 19 1 -0.000034519 -0.000007721 0.000037037 20 1 0.000010058 0.000006269 0.000009600 21 1 0.000013825 -0.000005113 0.000014391 22 1 0.000007431 0.000006180 -0.000009107 23 1 0.000009231 -0.000006810 -0.000036863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218465 RMS 0.000297422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965361 RMS 0.000150026 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 0.00404 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02529 0.02834 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04363 0.04642 0.05189 Eigenvalues --- 0.05190 0.05474 0.07201 0.07206 0.07503 Eigenvalues --- 0.07549 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11802 Eigenvalues --- 0.11866 0.12628 0.14564 0.18601 0.18984 Eigenvalues --- 0.23124 0.25514 0.25780 0.25890 0.28657 Eigenvalues --- 0.29154 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31969 0.32746 0.33964 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39082 Eigenvalues --- 0.41516 0.41598 0.43830 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56249 0.56128 0.17448 -0.17443 -0.15659 D29 R5 D75 D51 D65 1 0.15618 -0.12387 -0.11773 0.11753 0.11207 RFO step: Lambda0=5.703707722D-07 Lambda=-2.11427712D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569084 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 -0.00019 0.00000 -0.00045 -0.00045 2.06654 R2 2.08623 0.00032 0.00000 0.00097 0.00097 2.08720 R3 2.68456 -0.00008 0.00000 -0.00058 -0.00058 2.68398 R4 2.68502 -0.00022 0.00000 -0.00004 -0.00004 2.68498 R5 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R6 2.04358 -0.00001 0.00000 -0.00027 -0.00027 2.04331 R7 2.63435 -0.00086 0.00000 -0.00417 -0.00417 2.63018 R8 4.34864 -0.00003 0.00000 0.01014 0.01014 4.35877 R9 2.04343 -0.00001 0.00000 0.00032 0.00032 2.04374 R10 2.63423 -0.00097 0.00000 -0.00132 -0.00132 2.63291 R11 4.35622 -0.00004 0.00000 -0.01670 -0.01670 4.33952 R12 2.86200 0.00002 0.00000 0.00070 0.00070 2.86269 R13 2.61291 -0.00013 0.00000 0.00071 0.00072 2.61362 R14 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R15 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R16 2.07551 0.00002 0.00000 -0.00005 -0.00005 2.07546 R17 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R18 2.86210 0.00002 0.00000 -0.00027 -0.00027 2.86183 R19 2.07539 0.00003 0.00000 0.00024 0.00024 2.07563 R20 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 R21 2.61304 -0.00008 0.00000 -0.00052 -0.00051 2.61253 R22 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R23 2.66796 -0.00015 0.00000 -0.00074 -0.00073 2.66722 R24 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R25 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05427 A1 1.93197 -0.00020 0.00000 -0.00231 -0.00230 1.92967 A2 1.91483 -0.00029 0.00000 -0.00214 -0.00215 1.91268 A3 1.91430 -0.00025 0.00000 -0.00296 -0.00297 1.91133 A4 1.91411 0.00039 0.00000 0.00396 0.00395 1.91806 A5 1.91454 0.00034 0.00000 0.00357 0.00356 1.91811 A6 1.87316 0.00002 0.00000 -0.00004 -0.00004 1.87312 A7 2.22039 0.00002 0.00000 0.00230 0.00227 2.22267 A8 1.90157 0.00011 0.00000 0.00093 0.00092 1.90249 A9 1.86896 0.00002 0.00000 -0.00309 -0.00310 1.86586 A10 2.03120 -0.00003 0.00000 0.00199 0.00198 2.03317 A11 1.54725 -0.00001 0.00000 -0.00544 -0.00543 1.54182 A12 1.78660 -0.00022 0.00000 -0.00072 -0.00072 1.78588 A13 2.22166 0.00000 0.00000 -0.00274 -0.00275 2.21891 A14 1.90143 0.00016 0.00000 -0.00027 -0.00027 1.90116 A15 1.86747 0.00000 0.00000 0.00331 0.00330 1.87077 A16 2.03154 -0.00006 0.00000 -0.00030 -0.00030 2.03124 A17 1.54452 0.00001 0.00000 0.00439 0.00440 1.54892 A18 1.78852 -0.00025 0.00000 -0.00212 -0.00211 1.78642 A19 1.84840 -0.00022 0.00000 -0.00063 -0.00063 1.84777 A20 1.84822 -0.00019 0.00000 -0.00094 -0.00094 1.84727 A21 1.64144 0.00005 0.00000 0.00470 0.00470 1.64614 A22 1.69788 -0.00006 0.00000 0.00350 0.00351 1.70139 A23 1.73659 0.00001 0.00000 -0.00064 -0.00064 1.73596 A24 2.10672 0.00005 0.00000 -0.00224 -0.00227 2.10445 A25 2.02340 -0.00002 0.00000 0.00002 0.00002 2.02342 A26 2.07772 -0.00002 0.00000 -0.00091 -0.00092 2.07680 A27 1.96949 -0.00004 0.00000 -0.00025 -0.00029 1.96920 A28 1.92255 0.00001 0.00000 0.00043 0.00044 1.92299 A29 1.88602 0.00002 0.00000 -0.00071 -0.00070 1.88532 A30 1.93671 0.00002 0.00000 -0.00018 -0.00017 1.93654 A31 1.90555 0.00001 0.00000 0.00016 0.00017 1.90572 A32 1.83805 -0.00001 0.00000 0.00060 0.00059 1.83864 A33 1.96958 -0.00006 0.00000 -0.00046 -0.00049 1.96909 A34 1.93653 0.00003 0.00000 0.00038 0.00038 1.93691 A35 1.90550 0.00001 0.00000 -0.00012 -0.00011 1.90539 A36 1.92319 0.00001 0.00000 -0.00057 -0.00056 1.92263 A37 1.88508 0.00003 0.00000 0.00146 0.00147 1.88655 A38 1.83850 -0.00002 0.00000 -0.00066 -0.00066 1.83783 A39 1.64455 0.00004 0.00000 -0.00322 -0.00322 1.64133 A40 1.69982 -0.00007 0.00000 -0.00315 -0.00314 1.69668 A41 1.73559 0.00001 0.00000 0.00040 0.00040 1.73599 A42 2.10508 0.00006 0.00000 0.00234 0.00232 2.10740 A43 2.02354 -0.00003 0.00000 0.00038 0.00039 2.02393 A44 2.07752 -0.00002 0.00000 -0.00020 -0.00020 2.07732 A45 2.06889 -0.00001 0.00000 0.00069 0.00068 2.06957 A46 2.09676 0.00001 0.00000 -0.00031 -0.00031 2.09645 A47 2.09008 -0.00001 0.00000 0.00004 0.00004 2.09013 A48 2.06932 0.00001 0.00000 -0.00106 -0.00106 2.06825 A49 2.09640 0.00000 0.00000 0.00070 0.00070 2.09710 A50 2.09011 -0.00001 0.00000 0.00035 0.00036 2.09046 D1 2.37327 -0.00014 0.00000 -0.00411 -0.00411 2.36916 D2 -1.78440 -0.00032 0.00000 -0.00580 -0.00581 -1.79021 D3 0.29438 0.00031 0.00000 0.00066 0.00066 0.29504 D4 -2.37316 0.00018 0.00000 -0.00038 -0.00038 -2.37354 D5 1.78457 0.00036 0.00000 0.00209 0.00210 1.78666 D6 -0.29394 -0.00030 0.00000 -0.00462 -0.00462 -0.29855 D7 -0.00219 0.00001 0.00000 0.01049 0.01049 0.00829 D8 2.58891 0.00020 0.00000 0.00408 0.00409 2.59300 D9 -1.77258 -0.00001 0.00000 0.00310 0.00311 -1.76947 D10 -2.59041 -0.00018 0.00000 -0.00021 -0.00022 -2.59063 D11 0.00070 0.00002 0.00000 -0.00662 -0.00662 -0.00593 D12 1.92239 -0.00019 0.00000 -0.00759 -0.00760 1.91479 D13 1.77252 0.00002 0.00000 0.00168 0.00167 1.77419 D14 -1.91956 0.00022 0.00000 -0.00473 -0.00473 -1.92429 D15 0.00213 0.00000 0.00000 -0.00571 -0.00571 -0.00357 D16 0.18208 0.00018 0.00000 0.00684 0.00684 0.18892 D17 -2.47343 0.00001 0.00000 -0.00271 -0.00272 -2.47614 D18 2.15705 0.00014 0.00000 0.00338 0.00337 2.16042 D19 -1.12845 -0.00004 0.00000 0.00372 0.00372 -1.12474 D20 0.99445 0.00001 0.00000 0.00495 0.00494 0.99939 D21 3.10938 -0.00003 0.00000 0.00398 0.00398 3.11336 D22 1.11840 -0.00002 0.00000 0.00347 0.00347 1.12188 D23 -3.04188 0.00003 0.00000 0.00469 0.00470 -3.03719 D24 -0.92695 0.00000 0.00000 0.00373 0.00373 -0.92322 D25 -3.12742 -0.00008 0.00000 0.00418 0.00419 -3.12323 D26 -1.00452 -0.00002 0.00000 0.00541 0.00541 -0.99911 D27 1.11041 -0.00006 0.00000 0.00445 0.00445 1.11486 D28 -0.18323 -0.00020 0.00000 0.00357 0.00356 -0.17966 D29 2.47517 -0.00002 0.00000 -0.00292 -0.00294 2.47224 D30 -2.15736 -0.00015 0.00000 0.00094 0.00094 -2.15642 D31 1.12565 0.00003 0.00000 0.00395 0.00395 1.12961 D32 -0.99800 -0.00003 0.00000 0.00476 0.00476 -0.99323 D33 -3.11286 0.00001 0.00000 0.00492 0.00492 -3.10794 D34 -1.12122 0.00002 0.00000 0.00454 0.00453 -1.11669 D35 3.03832 -0.00003 0.00000 0.00535 0.00534 3.04366 D36 0.92345 0.00001 0.00000 0.00551 0.00550 0.92895 D37 3.12473 0.00010 0.00000 0.00399 0.00399 3.12872 D38 1.00108 0.00005 0.00000 0.00480 0.00480 1.00588 D39 -1.11378 0.00009 0.00000 0.00496 0.00496 -1.10882 D40 -1.21718 0.00002 0.00000 0.00727 0.00727 -1.20990 D41 0.95793 0.00002 0.00000 0.00717 0.00717 0.96510 D42 2.95730 0.00002 0.00000 0.00771 0.00772 2.96502 D43 0.54458 -0.00001 0.00000 0.01388 0.01388 0.55846 D44 2.71969 -0.00001 0.00000 0.01378 0.01377 2.73346 D45 -1.56413 -0.00001 0.00000 0.01432 0.01432 -1.54981 D46 -3.00813 -0.00001 0.00000 0.00556 0.00557 -3.00256 D47 -0.83302 -0.00001 0.00000 0.00547 0.00546 -0.82756 D48 1.16634 -0.00001 0.00000 0.00601 0.00601 1.17236 D49 1.15148 0.00003 0.00000 0.00118 0.00118 1.15266 D50 -1.74039 0.00002 0.00000 0.00116 0.00116 -1.73923 D51 -0.57864 0.00000 0.00000 -0.00606 -0.00605 -0.58469 D52 2.81268 -0.00001 0.00000 -0.00608 -0.00607 2.80661 D53 2.98661 -0.00001 0.00000 0.00231 0.00231 2.98892 D54 0.09474 -0.00002 0.00000 0.00229 0.00229 0.09703 D55 0.00649 -0.00001 0.00000 -0.01565 -0.01565 -0.00916 D56 2.17460 -0.00002 0.00000 -0.01647 -0.01647 2.15813 D57 -2.08989 -0.00002 0.00000 -0.01712 -0.01712 -2.10700 D58 -2.16086 0.00000 0.00000 -0.01589 -0.01588 -2.17674 D59 0.00725 -0.00001 0.00000 -0.01670 -0.01670 -0.00945 D60 2.02595 -0.00001 0.00000 -0.01735 -0.01735 2.00860 D61 2.10403 0.00000 0.00000 -0.01660 -0.01660 2.08743 D62 -2.01104 -0.00001 0.00000 -0.01742 -0.01742 -2.02847 D63 0.00765 -0.00001 0.00000 -0.01807 -0.01807 -0.01041 D64 1.21076 -0.00002 0.00000 0.00653 0.00652 1.21728 D65 -0.55490 0.00002 0.00000 0.01177 0.01177 -0.54313 D66 3.00221 0.00000 0.00000 0.00539 0.00539 3.00760 D67 -0.96465 -0.00002 0.00000 0.00682 0.00682 -0.95784 D68 -2.73031 0.00002 0.00000 0.01206 0.01207 -2.71825 D69 0.82680 0.00000 0.00000 0.00568 0.00568 0.83248 D70 -2.96437 -0.00002 0.00000 0.00709 0.00709 -2.95728 D71 1.55316 0.00002 0.00000 0.01234 0.01234 1.56550 D72 -1.17291 0.00000 0.00000 0.00595 0.00595 -1.16696 D73 -1.15301 -0.00002 0.00000 0.00151 0.00151 -1.15150 D74 1.73843 -0.00001 0.00000 0.00340 0.00341 1.74184 D75 0.58163 -0.00001 0.00000 -0.00372 -0.00373 0.57790 D76 -2.81012 0.00000 0.00000 -0.00183 -0.00184 -2.81195 D77 -2.98809 0.00001 0.00000 0.00302 0.00301 -2.98508 D78 -0.09665 0.00003 0.00000 0.00491 0.00491 -0.09174 D79 0.00026 0.00001 0.00000 0.00118 0.00118 0.00145 D80 2.89306 0.00002 0.00000 0.00125 0.00126 2.89431 D81 -2.89216 -0.00001 0.00000 -0.00065 -0.00065 -2.89281 D82 0.00064 0.00000 0.00000 -0.00058 -0.00058 0.00006 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.027717 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-1.034679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579046 0.003410 0.173006 2 6 0 -0.718726 -0.692719 -0.871110 3 6 0 -0.714791 0.690660 -0.872436 4 1 0 -2.874248 0.006055 1.225972 5 1 0 -0.388750 -1.350400 -1.663399 6 1 0 -0.386681 1.341851 -1.671149 7 1 0 -3.470073 0.001555 -0.479672 8 8 0 -1.781647 1.146397 -0.100849 9 8 0 -1.781972 -1.142194 -0.093502 10 6 0 1.103912 1.365228 0.356631 11 6 0 2.115960 0.778885 -0.606074 12 6 0 2.115015 -0.778761 -0.609262 13 6 0 1.111359 -1.367495 0.360027 14 6 0 0.786914 -0.706221 1.529957 15 6 0 0.783754 0.705209 1.529129 16 1 0 0.965668 2.444052 0.303591 17 1 0 1.949929 1.173854 -1.617342 18 1 0 1.938959 -1.169793 -1.620464 19 1 0 0.974424 -2.446495 0.307676 20 1 0 0.321968 -1.246314 2.350886 21 1 0 0.316544 1.244476 2.349269 22 1 0 3.111843 1.138818 -0.313213 23 1 0 3.113637 -1.140764 -0.328210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244007 0.000000 3 C 2.245152 1.383385 0.000000 4 H 1.093567 3.087445 3.087921 0.000000 5 H 3.162686 1.081272 2.213109 4.045508 0.000000 6 H 3.162088 2.211288 1.081503 4.045448 2.692264 7 H 1.104500 2.864464 2.867177 1.806724 3.567007 8 O 1.420304 2.259524 1.393278 2.062671 3.258177 9 O 1.420832 1.391831 2.259417 2.062173 2.109263 10 C 3.930960 3.010731 2.296373 4.292885 3.699081 11 C 4.821972 3.204888 2.844624 5.371763 3.453313 12 C 4.822649 2.847113 3.199415 5.373710 2.776115 13 C 3.941250 2.306563 3.014928 4.303669 2.518903 14 C 3.697916 2.834123 3.158779 3.742172 3.463332 15 C 3.693240 3.157973 2.830789 3.736536 3.973982 16 H 4.305669 3.749191 2.698400 4.641074 4.483454 17 H 5.008683 3.341059 2.808753 5.720216 3.441424 18 H 5.000531 2.802217 3.326142 5.714173 2.335100 19 H 4.318255 2.707771 3.753379 4.655164 2.635300 20 H 3.836777 3.430855 3.900838 3.612431 4.078043 21 H 3.828944 3.898121 3.427790 3.602310 4.830355 22 H 5.823382 4.282410 3.893161 6.283751 4.502595 23 H 5.828121 3.896471 4.278686 6.291696 3.754117 6 7 8 9 10 6 H 0.000000 7 H 3.566975 0.000000 8 O 2.109496 2.074838 0.000000 9 O 3.256729 2.075325 2.288603 0.000000 10 C 2.516804 4.845652 2.929782 3.849430 0.000000 11 C 2.777504 5.641275 3.947361 4.375746 1.514873 12 C 3.447185 5.640824 4.375921 3.947733 2.559681 13 C 3.702750 4.854783 3.860252 2.937314 2.732736 14 C 3.977311 4.760409 3.562194 3.069994 2.401684 15 C 3.466556 4.756622 3.071279 3.553699 1.383069 16 H 2.635013 5.123972 3.065162 4.535236 1.088937 17 H 2.343260 5.660830 4.028047 4.649005 2.156139 18 H 3.423380 5.650760 4.638628 4.022151 3.321527 19 H 4.485524 5.134824 4.546613 3.075689 3.814237 20 H 4.835033 4.893753 4.020107 3.226831 3.377668 21 H 4.082618 4.887354 3.227244 4.008378 2.145958 22 H 3.758309 6.681519 4.898101 5.403768 2.128788 23 H 4.496565 6.683792 5.408012 4.901232 3.284509 11 12 13 14 15 11 C 0.000000 12 C 1.557650 0.000000 13 C 2.559204 1.514415 0.000000 14 C 2.921392 2.519001 1.382492 0.000000 15 C 2.517795 2.923549 2.402129 1.411433 0.000000 16 H 2.218883 3.541302 3.814748 3.385284 2.135091 17 H 1.098285 2.203675 3.327407 3.846137 3.388196 18 H 2.204011 1.098377 2.155540 3.386334 3.843184 19 H 3.541345 2.218797 1.088914 2.134873 3.385490 20 H 4.007923 3.492291 2.145074 1.087106 2.167249 21 H 3.491235 4.010098 3.378048 2.167427 1.087071 22 H 1.098682 2.181380 3.276704 3.493814 3.000373 23 H 2.181197 1.098764 2.129364 3.009194 3.505093 16 17 18 19 20 16 H 0.000000 17 H 2.504427 0.000000 18 H 4.208225 2.343674 0.000000 19 H 4.890557 4.214763 2.505597 0.000000 20 H 4.269024 4.924865 4.288605 2.457812 0.000000 21 H 2.458687 4.290330 4.921352 4.268978 2.490796 22 H 2.586532 1.747004 2.900732 4.220015 4.535381 23 H 4.226564 2.893705 1.746606 2.585637 3.870673 21 22 23 21 H 0.000000 22 H 3.861822 0.000000 23 H 4.547746 2.279632 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587333 0.001700 0.209330 2 6 0 0.757244 0.690455 -0.891559 3 6 0 0.755491 -0.692923 -0.887284 4 1 0 2.851641 0.003848 1.270474 5 1 0 0.449545 1.344343 -1.695861 6 1 0 0.451871 -1.347918 -1.692545 7 1 0 3.497048 0.002375 -0.417039 8 8 0 1.800047 -1.143724 -0.082980 9 8 0 1.796615 1.144875 -0.085083 10 6 0 -1.097306 -1.365498 0.290898 11 6 0 -2.081695 -0.784781 -0.703378 12 6 0 -2.083068 0.772838 -0.712973 13 6 0 -1.109080 1.367200 0.282785 14 6 0 -0.817939 0.711252 1.464416 15 6 0 -0.812571 -0.700162 1.469513 16 1 0 -0.955901 -2.444297 0.246377 17 1 0 -1.885571 -1.183599 -1.707723 18 1 0 -1.878142 1.160030 -1.720207 19 1 0 -0.972343 2.446204 0.229999 20 1 0 -0.378018 1.255469 2.296341 21 1 0 -0.368694 -1.235295 2.305174 22 1 0 -3.085152 -1.145175 -0.438254 23 1 0 -3.090036 1.134320 -0.462715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529464 0.9986099 0.9271048 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 649.0834170959 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002271 -0.000179 -0.000894 Ang= 0.28 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) = -500.490584043 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000126245 -0.000069269 0.000133537 2 6 0.000429513 0.000045346 -0.000006387 3 6 -0.000196523 -0.000001288 -0.000290767 4 1 -0.000030328 0.000032398 0.000030076 5 1 -0.000019134 0.000026723 -0.000050785 6 1 0.000047630 0.000007851 0.000031749 7 1 0.000026841 -0.000024071 -0.000030251 8 8 0.000215080 -0.000037397 0.000110561 9 8 -0.000276264 0.000047001 0.000069296 10 6 0.000107675 -0.000035825 0.000105949 11 6 -0.000107351 0.000027506 -0.000010143 12 6 0.000076185 0.000017199 -0.000011551 13 6 -0.000120585 -0.000065301 -0.000083791 14 6 0.000042262 0.000009053 0.000090003 15 6 -0.000035236 0.000046493 -0.000089380 16 1 -0.000030486 -0.000006501 -0.000011283 17 1 -0.000005979 -0.000002364 -0.000005784 18 1 -0.000000541 0.000007543 0.000008739 19 1 0.000051385 -0.000010667 0.000037946 20 1 -0.000000950 -0.000001975 -0.000005314 21 1 -0.000039931 -0.000007325 -0.000020619 22 1 0.000007641 0.000002281 -0.000005729 23 1 -0.000014660 -0.000007412 0.000003927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429513 RMS 0.000093368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298479 RMS 0.000038055 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 --- -0.03893 -0.00005 0.00255 0.00400 0.00469 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02305 Eigenvalues --- 0.02372 0.02529 0.02838 0.03216 0.03505 Eigenvalues --- 0.03608 0.04080 0.04363 0.04646 0.05189 Eigenvalues --- 0.05190 0.05475 0.07202 0.07206 0.07504 Eigenvalues --- 0.07549 0.07945 0.08524 0.09194 0.09442 Eigenvalues --- 0.09551 0.10143 0.10659 0.10958 0.11803 Eigenvalues --- 0.11867 0.12632 0.14564 0.18601 0.18984 Eigenvalues --- 0.23121 0.25515 0.25792 0.25891 0.28658 Eigenvalues --- 0.29171 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31974 0.32751 0.33969 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37319 0.38792 0.39092 Eigenvalues --- 0.41520 0.41601 0.43831 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56293 -0.56097 -0.17469 0.17422 0.15647 D29 R5 D75 D51 D65 1 -0.15625 0.12376 0.11808 -0.11702 -0.11228 RFO step: Lambda0=6.478907202D-10 Lambda=-4.98611972D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.12758100 RMS(Int)= 0.08594517 Iteration 2 RMS(Cart)= 0.06741099 RMS(Int)= 0.02084774 Iteration 3 RMS(Cart)= 0.01686974 RMS(Int)= 0.00583114 Iteration 4 RMS(Cart)= 0.00041091 RMS(Int)= 0.00581615 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00581615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00004 0.00000 0.00179 0.00179 2.06833 R2 2.08720 0.00000 0.00000 0.00029 0.00029 2.08749 R3 2.68398 0.00009 0.00000 0.00560 0.00866 2.69265 R4 2.68498 -0.00002 0.00000 -0.00490 -0.00239 2.68259 R5 2.61422 -0.00006 0.00000 -0.00179 -0.00688 2.60734 R6 2.04331 0.00002 0.00000 0.00210 0.00210 2.04541 R7 2.63018 0.00030 0.00000 0.02209 0.02064 2.65082 R8 4.35877 -0.00001 0.00000 -0.04635 -0.04650 4.31227 R9 2.04374 0.00000 0.00000 -0.00183 -0.00183 2.04191 R10 2.63291 0.00000 0.00000 0.00489 0.00410 2.63701 R11 4.33952 -0.00004 0.00000 0.02524 0.02434 4.36385 R12 2.86269 -0.00004 0.00000 -0.00337 -0.00216 2.86054 R13 2.61362 -0.00007 0.00000 -0.00991 -0.01017 2.60345 R14 2.05779 0.00000 0.00000 -0.00204 -0.00204 2.05576 R15 2.94353 0.00003 0.00000 0.00055 0.00247 2.94600 R16 2.07546 0.00000 0.00000 -0.00533 -0.00533 2.07012 R17 2.07621 0.00001 0.00000 0.00270 0.00270 2.07891 R18 2.86183 0.00004 0.00000 0.00221 0.00260 2.86443 R19 2.07563 -0.00001 0.00000 0.00457 0.00457 2.08020 R20 2.07636 -0.00001 0.00000 -0.00262 -0.00262 2.07374 R21 2.61253 0.00005 0.00000 0.00900 0.00904 2.62157 R22 2.05775 0.00000 0.00000 0.00201 0.00201 2.05975 R23 2.66722 0.00001 0.00000 0.00086 0.00055 2.66777 R24 2.05433 0.00000 0.00000 -0.00136 -0.00136 2.05298 R25 2.05427 0.00000 0.00000 0.00077 0.00077 2.05504 A1 1.92967 0.00001 0.00000 0.00484 0.00485 1.93452 A2 1.91268 0.00003 0.00000 0.00012 -0.00074 1.91194 A3 1.91133 0.00006 0.00000 0.01171 0.01083 1.92217 A4 1.91806 0.00001 0.00000 -0.00309 -0.00257 1.91549 A5 1.91811 -0.00001 0.00000 -0.00468 -0.00415 1.91395 A6 1.87312 -0.00010 0.00000 -0.00923 -0.00864 1.86448 A7 2.22267 -0.00002 0.00000 -0.00976 -0.01366 2.20900 A8 1.90249 -0.00006 0.00000 -0.02171 -0.01847 1.88402 A9 1.86586 0.00002 0.00000 0.01426 0.00252 1.86838 A10 2.03317 0.00005 0.00000 -0.00041 -0.00134 2.03184 A11 1.54182 0.00003 0.00000 -0.00459 0.00110 1.54292 A12 1.78588 0.00001 0.00000 0.05738 0.06289 1.84878 A13 2.21891 0.00002 0.00000 0.01823 0.01415 2.23306 A14 1.90116 0.00001 0.00000 0.01309 0.01408 1.91524 A15 1.87077 0.00000 0.00000 -0.01273 -0.02261 1.84816 A16 2.03124 0.00002 0.00000 0.00883 0.00895 2.04019 A17 1.54892 -0.00001 0.00000 0.02033 0.02429 1.57320 A18 1.78642 -0.00008 0.00000 -0.09119 -0.08525 1.70116 A19 1.84777 0.00010 0.00000 -0.00225 -0.00495 1.84282 A20 1.84727 0.00005 0.00000 0.00987 0.00579 1.85306 A21 1.64614 -0.00001 0.00000 0.06557 0.05872 1.70486 A22 1.70139 -0.00001 0.00000 0.00587 0.01058 1.71196 A23 1.73596 -0.00001 0.00000 -0.04221 -0.04069 1.69527 A24 2.10445 0.00002 0.00000 -0.04387 -0.05273 2.05172 A25 2.02342 0.00000 0.00000 0.02114 0.03015 2.05357 A26 2.07680 -0.00001 0.00000 0.01002 0.01016 2.08696 A27 1.96920 0.00001 0.00000 0.00668 -0.02638 1.94283 A28 1.92299 0.00000 0.00000 0.02433 0.03686 1.95985 A29 1.88532 -0.00001 0.00000 -0.03326 -0.02561 1.85971 A30 1.93654 0.00000 0.00000 -0.00395 0.00629 1.94284 A31 1.90572 -0.00001 0.00000 -0.00594 0.00273 1.90846 A32 1.83864 0.00000 0.00000 0.01113 0.00639 1.84503 A33 1.96909 -0.00002 0.00000 -0.00855 -0.03939 1.92970 A34 1.93691 0.00000 0.00000 0.00307 0.00980 1.94671 A35 1.90539 0.00001 0.00000 0.00780 0.01898 1.92438 A36 1.92263 0.00000 0.00000 -0.02464 -0.01653 1.90609 A37 1.88655 0.00000 0.00000 0.03455 0.04563 1.93219 A38 1.83783 0.00000 0.00000 -0.01099 -0.01557 1.82227 A39 1.64133 -0.00001 0.00000 -0.06229 -0.06973 1.57160 A40 1.69668 -0.00002 0.00000 -0.01923 -0.01417 1.68251 A41 1.73599 0.00004 0.00000 0.05017 0.05286 1.78886 A42 2.10740 -0.00001 0.00000 0.04664 0.03634 2.14374 A43 2.02393 0.00001 0.00000 -0.01924 -0.00930 2.01463 A44 2.07732 -0.00001 0.00000 -0.01376 -0.01368 2.06363 A45 2.06957 -0.00002 0.00000 0.00311 -0.00401 2.06556 A46 2.09645 0.00000 0.00000 -0.01366 -0.01073 2.08572 A47 2.09013 0.00001 0.00000 -0.00016 0.00305 2.09318 A48 2.06825 0.00003 0.00000 -0.00285 -0.01050 2.05775 A49 2.09710 -0.00001 0.00000 0.00972 0.01328 2.11037 A50 2.09046 -0.00001 0.00000 -0.00118 0.00260 2.09307 D1 2.36916 0.00004 0.00000 0.02416 0.02467 2.39383 D2 -1.79021 0.00008 0.00000 0.02826 0.02856 -1.76164 D3 0.29504 0.00001 0.00000 0.01542 0.01712 0.31216 D4 -2.37354 0.00003 0.00000 -0.04097 -0.04145 -2.41500 D5 1.78666 -0.00001 0.00000 -0.05152 -0.05182 1.73485 D6 -0.29855 0.00005 0.00000 -0.03970 -0.04140 -0.33996 D7 0.00829 -0.00005 0.00000 -0.18082 -0.18065 -0.17235 D8 2.59300 0.00004 0.00000 -0.10100 -0.09915 2.49385 D9 -1.76947 -0.00005 0.00000 -0.20607 -0.20079 -1.97026 D10 -2.59063 -0.00001 0.00000 -0.11654 -0.11828 -2.70892 D11 -0.00593 0.00008 0.00000 -0.03672 -0.03678 -0.04271 D12 1.91479 -0.00001 0.00000 -0.14179 -0.13843 1.77636 D13 1.77419 -0.00001 0.00000 -0.17951 -0.18337 1.59082 D14 -1.92429 0.00008 0.00000 -0.09970 -0.10187 -2.02616 D15 -0.00357 -0.00001 0.00000 -0.20476 -0.20351 -0.20709 D16 0.18892 -0.00006 0.00000 0.04737 0.04851 0.23744 D17 -2.47614 0.00000 0.00000 0.10613 0.10727 -2.36887 D18 2.16042 -0.00005 0.00000 0.08187 0.07349 2.23391 D19 -1.12474 0.00001 0.00000 0.14473 0.15648 -0.96825 D20 0.99939 0.00000 0.00000 0.17725 0.18026 1.17965 D21 3.11336 -0.00001 0.00000 0.17014 0.17518 -2.99465 D22 1.12188 0.00000 0.00000 0.13560 0.14284 1.26472 D23 -3.03719 -0.00001 0.00000 0.16812 0.16662 -2.87057 D24 -0.92322 -0.00002 0.00000 0.16101 0.16154 -0.76167 D25 -3.12323 0.00006 0.00000 0.13858 0.14778 -2.97545 D26 -0.99911 0.00004 0.00000 0.17110 0.17156 -0.82755 D27 1.11486 0.00004 0.00000 0.16399 0.16648 1.28134 D28 -0.17966 -0.00006 0.00000 0.01203 0.01135 -0.16831 D29 2.47224 0.00002 0.00000 0.08538 0.08439 2.55663 D30 -2.15642 -0.00003 0.00000 0.06393 0.06993 -2.08649 D31 1.12961 0.00002 0.00000 0.14224 0.12963 1.25924 D32 -0.99323 0.00000 0.00000 0.17295 0.16884 -0.82439 D33 -3.10794 0.00002 0.00000 0.17160 0.16569 -2.94224 D34 -1.11669 0.00000 0.00000 0.11784 0.11060 -1.00609 D35 3.04366 -0.00002 0.00000 0.14855 0.14981 -3.08972 D36 0.92895 0.00000 0.00000 0.14720 0.14666 1.07562 D37 3.12872 -0.00001 0.00000 0.11183 0.10349 -3.05097 D38 1.00588 -0.00003 0.00000 0.14254 0.14270 1.14858 D39 -1.10882 -0.00001 0.00000 0.14120 0.13955 -0.96927 D40 -1.20990 -0.00001 0.00000 0.29436 0.29598 -0.91392 D41 0.96510 0.00000 0.00000 0.31272 0.31258 1.27768 D42 2.96502 0.00000 0.00000 0.32034 0.32484 -2.99333 D43 0.55846 -0.00002 0.00000 0.33321 0.33102 0.88948 D44 2.73346 -0.00002 0.00000 0.35156 0.34762 3.08108 D45 -1.54981 -0.00002 0.00000 0.35919 0.35988 -1.18993 D46 -3.00256 0.00001 0.00000 0.30420 0.30409 -2.69848 D47 -0.82756 0.00002 0.00000 0.32256 0.32068 -0.50687 D48 1.17236 0.00001 0.00000 0.33018 0.33295 1.50530 D49 1.15266 0.00002 0.00000 0.05586 0.05205 1.20471 D50 -1.73923 0.00002 0.00000 0.03055 0.02634 -1.71290 D51 -0.58469 0.00003 0.00000 -0.01526 -0.00981 -0.59450 D52 2.80661 0.00003 0.00000 -0.04056 -0.03553 2.77108 D53 2.98892 -0.00001 0.00000 0.01256 0.01336 3.00228 D54 0.09703 -0.00001 0.00000 -0.01275 -0.01236 0.08467 D55 -0.00916 0.00001 0.00000 -0.45756 -0.45242 -0.46158 D56 2.15813 0.00001 0.00000 -0.49409 -0.49515 1.66298 D57 -2.10700 0.00001 0.00000 -0.50105 -0.49701 -2.60401 D58 -2.17674 0.00000 0.00000 -0.49160 -0.48587 -2.66261 D59 -0.00945 0.00000 0.00000 -0.52813 -0.52860 -0.53805 D60 2.00860 0.00000 0.00000 -0.53509 -0.53046 1.47814 D61 2.08743 0.00001 0.00000 -0.49933 -0.49894 1.58849 D62 -2.02847 0.00000 0.00000 -0.53585 -0.54167 -2.57013 D63 -0.01041 0.00001 0.00000 -0.54282 -0.54353 -0.55394 D64 1.21728 -0.00003 0.00000 0.28961 0.28389 1.50117 D65 -0.54313 0.00000 0.00000 0.34216 0.33992 -0.20320 D66 3.00760 0.00002 0.00000 0.31060 0.30666 -2.96893 D67 -0.95784 -0.00002 0.00000 0.31073 0.31069 -0.64715 D68 -2.71825 0.00001 0.00000 0.36328 0.36672 -2.35152 D69 0.83248 0.00002 0.00000 0.33172 0.33346 1.16594 D70 -2.95728 -0.00002 0.00000 0.31767 0.31314 -2.64414 D71 1.56550 0.00001 0.00000 0.37022 0.36917 1.93467 D72 -1.16696 0.00002 0.00000 0.33866 0.33591 -0.83106 D73 -1.15150 0.00003 0.00000 0.05017 0.05400 -1.09750 D74 1.74184 0.00001 0.00000 0.00192 0.00683 1.74867 D75 0.57790 0.00001 0.00000 -0.02519 -0.03120 0.54670 D76 -2.81195 -0.00001 0.00000 -0.07344 -0.07837 -2.89033 D77 -2.98508 0.00000 0.00000 0.00667 0.00438 -2.98069 D78 -0.09174 -0.00002 0.00000 -0.04159 -0.04279 -0.13453 D79 0.00145 -0.00003 0.00000 -0.13260 -0.13226 -0.13082 D80 2.89431 -0.00003 0.00000 -0.10580 -0.10522 2.78909 D81 -2.89281 -0.00001 0.00000 -0.08255 -0.08287 -2.97568 D82 0.00006 -0.00001 0.00000 -0.05575 -0.05583 -0.05577 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.921709 0.001800 NO RMS Displacement 0.187081 0.001200 NO Predicted change in Energy=-1.270081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562873 0.091275 0.172027 2 6 0 -0.717004 -0.804415 -0.767490 3 6 0 -0.687644 0.559684 -0.972588 4 1 0 -2.874813 0.283253 1.203432 5 1 0 -0.476391 -1.570891 -1.492871 6 1 0 -0.288192 1.095467 -1.821664 7 1 0 -3.440312 -0.015262 -0.490550 8 8 0 -1.741731 1.162378 -0.284885 9 8 0 -1.772977 -1.086688 0.111694 10 6 0 1.029220 1.360817 0.347718 11 6 0 2.182601 0.821574 -0.471008 12 6 0 2.021601 -0.705583 -0.739723 13 6 0 1.193940 -1.353963 0.352160 14 6 0 0.871188 -0.706631 1.535934 15 6 0 0.706672 0.695236 1.510035 16 1 0 0.791991 2.418073 0.250908 17 1 0 2.325302 1.377247 -1.404228 18 1 0 1.548078 -0.896603 -1.714935 19 1 0 1.170837 -2.443593 0.337362 20 1 0 0.485225 -1.282333 2.372497 21 1 0 0.148774 1.190681 2.301169 22 1 0 3.094143 0.993440 0.120427 23 1 0 3.006318 -1.183871 -0.815957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256587 0.000000 3 C 2.246337 1.379744 0.000000 4 H 1.094513 3.118284 3.097609 0.000000 5 H 3.144532 1.082384 2.203331 4.057132 0.000000 6 H 3.187064 2.214659 1.080535 4.062204 2.693137 7 H 1.104653 2.848836 2.853087 1.810656 3.494203 8 O 1.424888 2.269636 1.395448 2.066839 3.245161 9 O 1.419567 1.402755 2.250367 2.069462 2.119013 10 C 3.813887 2.996868 2.309252 4.139428 3.774857 11 C 4.844208 3.337582 2.925487 5.354528 3.719991 12 C 4.741695 2.740529 2.999189 5.359899 2.748809 13 C 4.029243 2.281957 2.992885 4.467649 2.498240 14 C 3.780167 2.799585 3.213438 3.888824 3.425868 15 C 3.583987 3.076188 2.850598 3.618117 3.943655 16 H 4.083543 3.701166 2.672053 4.348587 4.534466 17 H 5.294578 3.797461 3.151597 5.919283 4.068029 18 H 4.629950 2.456979 2.769531 5.428710 2.145332 19 H 4.515914 2.733413 3.766907 4.955104 2.612417 20 H 4.002470 3.396069 3.994776 3.886854 3.993625 21 H 3.618697 3.761203 3.437329 3.342235 4.734115 22 H 5.728734 4.306451 3.960396 6.107840 4.682653 23 H 5.798103 3.742922 4.087771 6.388904 3.568930 6 7 8 9 10 6 H 0.000000 7 H 3.597422 0.000000 8 O 2.116350 2.077093 0.000000 9 O 3.271736 2.071391 2.283977 0.000000 10 C 2.551902 4.751106 2.849164 3.728042 0.000000 11 C 2.829153 5.684877 3.943497 4.430305 1.513731 12 C 3.122423 5.511001 4.225970 3.907553 2.537195 13 C 3.594709 4.896792 3.918668 2.988620 2.719776 14 C 3.983112 4.813903 3.692684 3.027294 2.389805 15 C 3.500023 4.658823 3.071586 3.358462 1.377685 16 H 2.685449 4.937942 2.878122 4.345318 1.087860 17 H 2.661579 6.001350 4.223725 5.016461 2.179315 18 H 2.711388 5.211518 4.136095 3.795011 3.101563 19 H 4.394895 5.276829 4.676887 3.249332 3.807059 20 H 4.882939 5.021190 4.242361 3.201403 3.373707 21 H 4.147017 4.704204 3.203511 3.697747 2.149442 22 H 3.901579 6.640021 4.855769 5.293001 2.109629 23 H 4.130451 6.559770 5.322677 4.869460 3.426148 11 12 13 14 15 11 C 0.000000 12 C 1.558954 0.000000 13 C 2.527453 1.515793 0.000000 14 C 2.843067 2.549915 1.387274 0.000000 15 C 2.473633 2.958504 2.403606 1.411725 0.000000 16 H 2.236910 3.500074 3.794742 3.379546 2.135614 17 H 1.095462 2.207257 3.438661 3.886071 3.402651 18 H 2.214071 1.100796 2.146503 3.326021 3.693555 19 H 3.512612 2.214631 1.089975 2.131526 3.382730 20 H 3.923395 3.518381 2.142234 1.086388 2.168792 21 H 3.457984 4.043553 3.371383 2.169622 1.087478 22 H 1.100110 2.185609 3.028989 3.136149 2.778481 23 H 2.195293 1.097378 2.162903 3.212154 3.772222 16 17 18 19 20 16 H 0.000000 17 H 2.484721 0.000000 18 H 3.927249 2.423017 0.000000 19 H 4.877171 4.354853 2.597578 0.000000 20 H 4.276476 4.972213 4.240937 2.441386 0.000000 21 H 2.474628 4.301401 4.737499 4.255479 2.496815 22 H 2.710444 1.750142 3.054691 3.944536 4.130062 23 H 4.360670 2.714622 1.736995 2.507197 4.065937 21 22 23 21 H 0.000000 22 H 3.670114 0.000000 23 H 4.849797 2.371753 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578029 -0.042253 0.213981 2 6 0 0.752255 0.738749 -0.857826 3 6 0 0.742408 -0.638787 -0.935226 4 1 0 2.860984 -0.133358 1.267354 5 1 0 0.525839 1.431216 -1.658313 6 1 0 0.373699 -1.256330 -1.741607 7 1 0 3.473723 0.013087 -0.430167 8 8 0 1.781412 -1.161497 -0.164176 9 8 0 1.778754 1.114952 0.021090 10 6 0 -1.005068 -1.334897 0.404327 11 6 0 -2.138792 -0.888813 -0.494038 12 6 0 -1.984860 0.608561 -0.899642 13 6 0 -1.196488 1.366202 0.150157 14 6 0 -0.902795 0.836095 1.398059 15 6 0 -0.723827 -0.559909 1.508099 16 1 0 -0.754693 -2.393512 0.413661 17 1 0 -2.248175 -1.530775 -1.374922 18 1 0 -1.484402 0.713807 -1.874432 19 1 0 -1.183653 2.449916 0.034203 20 1 0 -0.547587 1.492044 2.187866 21 1 0 -0.184900 -0.972436 2.357798 22 1 0 -3.065812 -1.016251 0.084438 23 1 0 -2.971518 1.065263 -1.048530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9660533 1.0078857 0.9402889 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 651.1733847422 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.033037 0.000510 -0.005611 Ang= 3.84 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) = -500.486990533 A.U. after 15 cycles NFock= 15 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 0.003553612 0.000807399 -0.003375200 2 6 -0.010762389 -0.002685686 0.001539932 3 6 0.000364508 0.004014380 0.004868252 4 1 0.000788892 -0.000857780 -0.000582681 5 1 0.001172703 -0.000737665 0.001661385 6 1 -0.001891891 0.000207934 -0.000309820 7 1 -0.000375933 0.000717437 0.000572874 8 8 -0.002020589 -0.000691964 -0.001526603 9 8 0.003936699 -0.000706061 -0.001848948 10 6 0.001743574 0.004425186 -0.001951245 11 6 0.000437508 -0.005884733 -0.002665458 12 6 0.001501251 0.006301428 0.000615808 13 6 0.001289611 -0.003470546 0.002280253 14 6 -0.000692188 -0.000248497 -0.003061119 15 6 -0.001709239 -0.001417623 0.003186760 16 1 0.000659538 0.000303828 0.000395097 17 1 -0.001896140 -0.000390971 -0.001244511 18 1 0.002548488 0.001386470 -0.000456646 19 1 -0.001654257 0.000221185 -0.000551308 20 1 0.000522402 -0.000209857 0.000448695 21 1 0.000217434 -0.000173550 0.000025340 22 1 0.000810023 -0.002124030 -0.001203476 23 1 0.001456383 0.001213713 0.003182620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010762389 RMS 0.002469094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006796136 RMS 0.001303710 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 --- -0.03886 0.00126 0.00279 0.00405 0.00480 Eigenvalues --- 0.01344 0.01446 0.01500 0.01603 0.02303 Eigenvalues --- 0.02371 0.02527 0.02837 0.03216 0.03503 Eigenvalues --- 0.03566 0.04063 0.04361 0.04633 0.05176 Eigenvalues --- 0.05182 0.05465 0.07160 0.07192 0.07497 Eigenvalues --- 0.07540 0.07945 0.08514 0.09090 0.09431 Eigenvalues --- 0.09571 0.10127 0.10652 0.10959 0.11759 Eigenvalues --- 0.11843 0.12581 0.14394 0.18071 0.18943 Eigenvalues --- 0.23025 0.25356 0.25404 0.25728 0.28393 Eigenvalues --- 0.29067 0.29869 0.30383 0.31475 0.31874 Eigenvalues --- 0.31918 0.32751 0.33962 0.35269 0.35271 Eigenvalues --- 0.35968 0.36064 0.37298 0.38792 0.39091 Eigenvalues --- 0.41292 0.41424 0.43773 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56186 -0.56104 0.17588 -0.17353 -0.15632 D17 R5 D75 D9 D51 1 0.15589 0.12290 0.12153 -0.11561 -0.11336 RFO step: Lambda0=4.548149071D-05 Lambda=-4.00553415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05355253 RMS(Int)= 0.00206774 Iteration 2 RMS(Cart)= 0.00248626 RMS(Int)= 0.00063055 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00063055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06833 -0.00092 0.00000 -0.00200 -0.00200 2.06633 R2 2.08749 -0.00011 0.00000 -0.00008 -0.00008 2.08741 R3 2.69265 -0.00192 0.00000 -0.01335 -0.01329 2.67936 R4 2.68259 -0.00006 0.00000 0.00452 0.00441 2.68701 R5 2.60734 0.00371 0.00000 0.01293 0.01282 2.62016 R6 2.04541 -0.00033 0.00000 -0.00183 -0.00183 2.04358 R7 2.65082 -0.00626 0.00000 -0.02643 -0.02653 2.62430 R8 4.31227 0.00236 0.00000 0.06504 0.06487 4.37715 R9 2.04191 -0.00035 0.00000 0.00180 0.00180 2.04372 R10 2.63701 -0.00240 0.00000 0.00239 0.00251 2.63952 R11 4.36385 0.00155 0.00000 -0.06983 -0.06981 4.29405 R12 2.86054 0.00287 0.00000 0.00582 0.00631 2.86684 R13 2.60345 0.00329 0.00000 0.01667 0.01637 2.61981 R14 2.05576 0.00011 0.00000 0.00054 0.00054 2.05629 R15 2.94600 -0.00680 0.00000 -0.02097 -0.02039 2.92561 R16 2.07012 0.00061 0.00000 0.00242 0.00242 2.07255 R17 2.07891 -0.00031 0.00000 -0.00188 -0.00188 2.07703 R18 2.86443 0.00316 0.00000 0.00325 0.00324 2.86767 R19 2.08020 -0.00093 0.00000 -0.00319 -0.00319 2.07702 R20 2.07374 0.00056 0.00000 0.00194 0.00194 2.07568 R21 2.62157 -0.00155 0.00000 -0.00329 -0.00337 2.61820 R22 2.05975 -0.00018 0.00000 -0.00162 -0.00162 2.05814 R23 2.66777 0.00029 0.00000 0.00012 -0.00028 2.66750 R24 2.05298 0.00027 0.00000 0.00141 0.00141 2.05439 R25 2.05504 -0.00017 0.00000 -0.00089 -0.00089 2.05415 A1 1.93452 -0.00007 0.00000 -0.00399 -0.00400 1.93052 A2 1.91194 -0.00081 0.00000 0.00578 0.00585 1.91779 A3 1.92217 -0.00172 0.00000 -0.01499 -0.01496 1.90720 A4 1.91549 -0.00054 0.00000 0.00116 0.00112 1.91661 A5 1.91395 0.00019 0.00000 0.00555 0.00553 1.91949 A6 1.86448 0.00304 0.00000 0.00691 0.00681 1.87129 A7 2.20900 0.00018 0.00000 0.02013 0.01861 2.22761 A8 1.88402 0.00089 0.00000 0.00966 0.01002 1.89404 A9 1.86838 -0.00054 0.00000 -0.01770 -0.01848 1.84989 A10 2.03184 -0.00055 0.00000 0.00661 0.00562 2.03745 A11 1.54292 -0.00053 0.00000 -0.02412 -0.02321 1.51971 A12 1.84878 0.00015 0.00000 -0.01952 -0.01939 1.82939 A13 2.23306 -0.00034 0.00000 -0.01684 -0.01852 2.21454 A14 1.91524 0.00003 0.00000 -0.01112 -0.01177 1.90347 A15 1.84816 -0.00009 0.00000 0.02855 0.02811 1.87627 A16 2.04019 -0.00025 0.00000 -0.00908 -0.01050 2.02968 A17 1.57320 -0.00008 0.00000 0.01809 0.01863 1.59183 A18 1.70116 0.00154 0.00000 0.03507 0.03559 1.73675 A19 1.84282 -0.00234 0.00000 0.00202 0.00216 1.84497 A20 1.85306 -0.00176 0.00000 -0.00616 -0.00648 1.84659 A21 1.70486 0.00122 0.00000 0.00172 0.00134 1.70620 A22 1.71196 -0.00129 0.00000 -0.00188 -0.00141 1.71055 A23 1.69527 0.00015 0.00000 0.01182 0.01183 1.70710 A24 2.05172 -0.00104 0.00000 0.00701 0.00599 2.05772 A25 2.05357 0.00072 0.00000 -0.01006 -0.00917 2.04440 A26 2.08696 0.00030 0.00000 -0.00223 -0.00221 2.08475 A27 1.94283 0.00091 0.00000 0.01928 0.01670 1.95953 A28 1.95985 0.00014 0.00000 -0.01300 -0.01186 1.94799 A29 1.85971 0.00051 0.00000 0.00484 0.00539 1.86510 A30 1.94284 -0.00047 0.00000 -0.00166 -0.00088 1.94195 A31 1.90846 -0.00190 0.00000 -0.01796 -0.01723 1.89123 A32 1.84503 0.00076 0.00000 0.00757 0.00715 1.85218 A33 1.92970 0.00173 0.00000 0.02815 0.02521 1.95491 A34 1.94671 -0.00198 0.00000 -0.01422 -0.01371 1.93299 A35 1.92438 -0.00100 0.00000 -0.01404 -0.01295 1.91143 A36 1.90609 0.00072 0.00000 0.00966 0.01037 1.91646 A37 1.93219 -0.00041 0.00000 -0.02284 -0.02150 1.91068 A38 1.82227 0.00086 0.00000 0.01163 0.01113 1.83340 A39 1.57160 0.00207 0.00000 0.03664 0.03522 1.60681 A40 1.68251 -0.00120 0.00000 -0.02103 -0.02006 1.66245 A41 1.78886 -0.00069 0.00000 -0.01483 -0.01462 1.77424 A42 2.14374 -0.00144 0.00000 -0.01695 -0.01751 2.12623 A43 2.01463 0.00094 0.00000 0.00541 0.00662 2.02125 A44 2.06363 0.00041 0.00000 0.01084 0.01032 2.07396 A45 2.06556 0.00108 0.00000 0.01059 0.00990 2.07545 A46 2.08572 -0.00042 0.00000 0.00181 0.00187 2.08759 A47 2.09318 -0.00041 0.00000 -0.00390 -0.00374 2.08944 A48 2.05775 -0.00070 0.00000 0.00158 0.00075 2.05850 A49 2.11037 0.00042 0.00000 -0.00295 -0.00256 2.10782 A50 2.09307 0.00031 0.00000 -0.00131 -0.00092 2.09215 D1 2.39383 -0.00060 0.00000 -0.02639 -0.02639 2.36744 D2 -1.76164 -0.00155 0.00000 -0.02687 -0.02687 -1.78851 D3 0.31216 0.00014 0.00000 -0.01563 -0.01566 0.29650 D4 -2.41500 -0.00070 0.00000 -0.00580 -0.00573 -2.42073 D5 1.73485 0.00038 0.00000 0.00533 0.00536 1.74020 D6 -0.33996 -0.00083 0.00000 -0.00304 -0.00300 -0.34296 D7 -0.17235 0.00125 0.00000 0.12032 0.12029 -0.05207 D8 2.49385 -0.00012 0.00000 0.03108 0.03176 2.52562 D9 -1.97026 0.00159 0.00000 0.07906 0.08003 -1.89023 D10 -2.70892 0.00052 0.00000 0.05654 0.05581 -2.65310 D11 -0.04271 -0.00085 0.00000 -0.03270 -0.03271 -0.07542 D12 1.77636 0.00086 0.00000 0.01527 0.01556 1.79192 D13 1.59082 0.00019 0.00000 0.08310 0.08240 1.67322 D14 -2.02616 -0.00118 0.00000 -0.00614 -0.00612 -2.03228 D15 -0.20709 0.00053 0.00000 0.04184 0.04214 -0.16494 D16 0.23744 0.00045 0.00000 0.02005 0.02014 0.25758 D17 -2.36887 -0.00041 0.00000 -0.04156 -0.04127 -2.41014 D18 2.23391 0.00032 0.00000 -0.00529 -0.00584 2.22807 D19 -0.96825 0.00165 0.00000 -0.02430 -0.02264 -0.99089 D20 1.17965 0.00039 0.00000 -0.03804 -0.03737 1.14227 D21 -2.99465 0.00025 0.00000 -0.03731 -0.03634 -3.03099 D22 1.26472 0.00154 0.00000 -0.01531 -0.01434 1.25038 D23 -2.87057 0.00027 0.00000 -0.02905 -0.02908 -2.89964 D24 -0.76167 0.00014 0.00000 -0.02832 -0.02805 -0.78972 D25 -2.97545 0.00082 0.00000 -0.01802 -0.01704 -2.99249 D26 -0.82755 -0.00045 0.00000 -0.03176 -0.03177 -0.85933 D27 1.28134 -0.00059 0.00000 -0.03103 -0.03074 1.25060 D28 -0.16831 0.00062 0.00000 0.02967 0.02940 -0.13891 D29 2.55663 -0.00061 0.00000 -0.05082 -0.05102 2.50561 D30 -2.08649 0.00005 0.00000 -0.01367 -0.01355 -2.10004 D31 1.25924 -0.00166 0.00000 -0.02630 -0.02796 1.23127 D32 -0.82439 -0.00057 0.00000 -0.03354 -0.03417 -0.85856 D33 -2.94224 -0.00062 0.00000 -0.03365 -0.03444 -2.97668 D34 -1.00609 -0.00125 0.00000 -0.02193 -0.02287 -1.02895 D35 -3.08972 -0.00017 0.00000 -0.02917 -0.02907 -3.11879 D36 1.07562 -0.00021 0.00000 -0.02928 -0.02934 1.04627 D37 -3.05097 -0.00109 0.00000 -0.01789 -0.01862 -3.06959 D38 1.14858 0.00000 0.00000 -0.02513 -0.02482 1.12376 D39 -0.96927 -0.00005 0.00000 -0.02525 -0.02509 -0.99436 D40 -0.91392 0.00001 0.00000 -0.08476 -0.08471 -0.99863 D41 1.27768 0.00020 0.00000 -0.08192 -0.08207 1.19561 D42 -2.99333 0.00149 0.00000 -0.07675 -0.07654 -3.06986 D43 0.88948 -0.00107 0.00000 -0.08412 -0.08399 0.80549 D44 3.08108 -0.00088 0.00000 -0.08128 -0.08136 2.99973 D45 -1.18993 0.00041 0.00000 -0.07611 -0.07582 -1.26575 D46 -2.69848 -0.00103 0.00000 -0.09687 -0.09679 -2.79527 D47 -0.50687 -0.00084 0.00000 -0.09404 -0.09415 -0.60103 D48 1.50530 0.00045 0.00000 -0.08886 -0.08862 1.41668 D49 1.20471 0.00073 0.00000 -0.01277 -0.01276 1.19195 D50 -1.71290 0.00052 0.00000 0.00086 0.00063 -1.71227 D51 -0.59450 0.00033 0.00000 -0.01557 -0.01512 -0.60962 D52 2.77108 0.00012 0.00000 -0.00194 -0.00173 2.76935 D53 3.00228 0.00019 0.00000 -0.00056 -0.00025 3.00202 D54 0.08467 -0.00002 0.00000 0.01306 0.01314 0.09781 D55 -0.46158 0.00102 0.00000 0.12402 0.12480 -0.33678 D56 1.66298 0.00179 0.00000 0.14619 0.14619 1.80917 D57 -2.60401 0.00105 0.00000 0.14339 0.14399 -2.46002 D58 -2.66261 0.00050 0.00000 0.12766 0.12831 -2.53431 D59 -0.53805 0.00127 0.00000 0.14983 0.14970 -0.38836 D60 1.47814 0.00053 0.00000 0.14702 0.14750 1.62564 D61 1.58849 0.00101 0.00000 0.13033 0.13051 1.71901 D62 -2.57013 0.00178 0.00000 0.15250 0.15190 -2.41823 D63 -0.55394 0.00103 0.00000 0.14970 0.14970 -0.40423 D64 1.50117 -0.00109 0.00000 -0.09876 -0.09906 1.40211 D65 -0.20320 -0.00088 0.00000 -0.09604 -0.09600 -0.29920 D66 -2.96893 -0.00073 0.00000 -0.09669 -0.09692 -3.06585 D67 -0.64715 -0.00023 0.00000 -0.10602 -0.10601 -0.75316 D68 -2.35152 -0.00002 0.00000 -0.10329 -0.10296 -2.45448 D69 1.16594 0.00013 0.00000 -0.10394 -0.10388 1.06206 D70 -2.64414 -0.00145 0.00000 -0.11290 -0.11326 -2.75740 D71 1.93467 -0.00124 0.00000 -0.11018 -0.11020 1.82446 D72 -0.83106 -0.00109 0.00000 -0.11083 -0.11113 -0.94218 D73 -1.09750 -0.00148 0.00000 -0.02412 -0.02384 -1.12134 D74 1.74867 -0.00061 0.00000 0.00681 0.00725 1.75592 D75 0.54670 -0.00001 0.00000 0.00339 0.00253 0.54922 D76 -2.89033 0.00086 0.00000 0.03431 0.03362 -2.85670 D77 -2.98069 -0.00008 0.00000 0.00274 0.00249 -2.97821 D78 -0.13453 0.00080 0.00000 0.03366 0.03358 -0.10095 D79 -0.13082 0.00064 0.00000 0.05418 0.05397 -0.07685 D80 2.78909 0.00086 0.00000 0.04047 0.04048 2.82957 D81 -2.97568 -0.00024 0.00000 0.02211 0.02185 -2.95383 D82 -0.05577 -0.00002 0.00000 0.00840 0.00837 -0.04741 Item Value Threshold Converged? Maximum Force 0.006796 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.309150 0.001800 NO RMS Displacement 0.053211 0.001200 NO Predicted change in Energy=-2.837997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569925 0.085406 0.179298 2 6 0 -0.742744 -0.776381 -0.792549 3 6 0 -0.692586 0.601853 -0.935413 4 1 0 -2.872543 0.225678 1.220638 5 1 0 -0.474452 -1.526262 -1.524097 6 1 0 -0.332098 1.152805 -1.793386 7 1 0 -3.455808 0.005454 -0.475673 8 8 0 -1.760163 1.171879 -0.238042 9 8 0 -1.780405 -1.092513 0.074550 10 6 0 1.032574 1.358294 0.335422 11 6 0 2.166096 0.810918 -0.511339 12 6 0 2.069687 -0.722639 -0.700337 13 6 0 1.183883 -1.370225 0.347906 14 6 0 0.843164 -0.716922 1.521228 15 6 0 0.716885 0.688932 1.507706 16 1 0 0.821049 2.422530 0.253484 17 1 0 2.234963 1.327114 -1.476558 18 1 0 1.698401 -0.968619 -1.705167 19 1 0 1.131021 -2.457647 0.317896 20 1 0 0.441169 -1.286091 2.355679 21 1 0 0.180446 1.192037 2.308146 22 1 0 3.100187 1.035906 0.022432 23 1 0 3.075154 -1.162214 -0.652362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241819 0.000000 3 C 2.243591 1.386527 0.000000 4 H 1.093454 3.097271 3.089058 0.000000 5 H 3.144842 1.081418 2.218785 4.043971 0.000000 6 H 3.168390 2.211802 1.081488 4.049415 2.696327 7 H 1.104612 2.841195 2.863992 1.807254 3.511955 8 O 1.417854 2.266790 1.396774 2.064081 3.253760 9 O 1.421903 1.388718 2.252611 2.060076 2.109342 10 C 3.823953 2.996816 2.272311 4.161293 3.748279 11 C 4.840789 3.325650 2.897517 5.360049 3.668866 12 C 4.790897 2.814455 3.072408 5.386565 2.792316 13 C 4.029686 2.316286 3.009508 4.445578 2.505757 14 C 3.754155 2.805744 3.183203 3.845169 3.415428 15 C 3.596113 3.093352 2.821882 3.630565 3.939314 16 H 4.119024 3.711155 2.649421 4.405016 4.520075 17 H 5.231696 3.709353 3.064210 5.880020 3.935091 18 H 4.783386 2.613239 2.962384 5.556996 2.250565 19 H 4.492586 2.751497 3.775826 4.903437 2.614949 20 H 3.960344 3.401880 3.959927 3.815029 3.993583 21 H 3.649817 3.786985 3.410451 3.381902 4.743851 22 H 5.751367 4.326280 3.935860 6.145378 4.662027 23 H 5.840816 3.839904 4.169882 6.388229 3.673166 6 7 8 9 10 6 H 0.000000 7 H 3.579154 0.000000 8 O 2.111594 2.071769 0.000000 9 O 3.260097 2.077319 2.285956 0.000000 10 C 2.537001 4.757480 2.857095 3.739967 0.000000 11 C 2.828693 5.679423 3.952277 4.420541 1.517068 12 C 3.237378 5.577785 4.297752 3.944675 2.545326 13 C 3.639919 4.908921 3.933579 2.989791 2.732740 14 C 3.982937 4.794851 3.666048 3.019446 2.397610 15 C 3.494674 4.670364 3.068655 3.385843 1.386346 16 H 2.670511 4.966431 2.910049 4.376655 1.088143 17 H 2.592405 5.927346 4.185577 4.937986 2.174852 18 H 2.937881 5.387610 4.323870 3.909582 3.165730 19 H 4.430981 5.266461 4.673486 3.224780 3.817250 20 H 4.874515 4.987090 4.197007 3.190048 3.379936 21 H 4.133619 4.730747 3.201476 3.748741 2.155320 22 H 3.884770 6.655149 4.869224 5.324759 2.115874 23 H 4.274414 6.636876 5.385160 4.910164 3.391285 11 12 13 14 15 11 C 0.000000 12 C 1.548164 0.000000 13 C 2.541738 1.517508 0.000000 14 C 2.866317 2.537666 1.385489 0.000000 15 C 2.488300 2.949247 2.409014 1.411578 0.000000 16 H 2.234144 3.515816 3.811241 3.385827 2.142262 17 H 1.096744 2.198027 3.421853 3.886118 3.408470 18 H 2.193334 1.099109 2.154327 3.347298 3.746117 19 H 3.527397 2.219942 1.089119 2.135649 3.389412 20 H 3.948748 3.508388 2.142395 1.087135 2.166978 21 H 3.469518 4.035615 3.378552 2.168538 1.087008 22 H 1.099117 2.162593 3.093157 3.226910 2.829586 23 H 2.177045 1.098404 2.149583 3.147151 3.695141 16 17 18 19 20 16 H 0.000000 17 H 2.488400 0.000000 18 H 4.013222 2.368660 0.000000 19 H 4.890436 4.331647 2.575249 0.000000 20 H 4.279884 4.973186 4.262850 2.449694 0.000000 21 H 2.479138 4.308512 4.804092 4.264373 2.492259 22 H 2.677794 1.755103 2.994615 4.021172 4.231559 23 H 4.330351 2.753539 1.743940 2.529663 4.000192 21 22 23 21 H 0.000000 22 H 3.711301 0.000000 23 H 4.763029 2.299502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582329 -0.019204 0.203298 2 6 0 0.764483 0.714312 -0.884424 3 6 0 0.740716 -0.671930 -0.899475 4 1 0 2.862571 -0.056670 1.259567 5 1 0 0.501066 1.388005 -1.688298 6 1 0 0.409832 -1.306690 -1.710161 7 1 0 3.481975 0.016363 -0.436656 8 8 0 1.800890 -1.154709 -0.128805 9 8 0 1.775958 1.128885 -0.027929 10 6 0 -1.001111 -1.339675 0.398044 11 6 0 -2.123296 -0.894527 -0.520672 12 6 0 -2.048053 0.616462 -0.849402 13 6 0 -1.198179 1.374932 0.153227 14 6 0 -0.874408 0.839679 1.389454 15 6 0 -0.724406 -0.558755 1.509598 16 1 0 -0.769982 -2.402759 0.420167 17 1 0 -2.160729 -1.499140 -1.434943 18 1 0 -1.657298 0.775218 -1.864364 19 1 0 -1.162774 2.455696 0.023318 20 1 0 -0.501783 1.491176 2.175942 21 1 0 -0.198698 -0.975352 2.364972 22 1 0 -3.065848 -1.086618 0.011076 23 1 0 -3.061567 1.039603 -0.864637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698958 1.0038280 0.9317066 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 650.3978470325 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002938 -0.002706 -0.002060 Ang= 0.51 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) = -500.489345794 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.000151088 -0.000701283 0.000317270 2 6 0.000442325 0.001060969 -0.000959804 3 6 0.000906588 -0.000469523 0.000805986 4 1 0.000073409 0.000097523 0.000006785 5 1 0.000736680 0.000135414 0.000176979 6 1 -0.000913736 0.000088534 -0.000252292 7 1 0.000005026 -0.000197667 0.000046188 8 8 0.000487887 0.000650958 -0.000252527 9 8 -0.001104431 -0.000227773 -0.000285333 10 6 -0.000622059 -0.001328373 0.000539154 11 6 0.000555947 0.000526486 0.001593588 12 6 -0.001373269 -0.000968037 -0.000936082 13 6 0.000418527 0.001361416 0.000661956 14 6 0.000204388 0.000308865 0.000140280 15 6 0.000025311 -0.000423630 -0.001080106 16 1 0.000562954 0.000152693 0.000412928 17 1 -0.000859074 -0.000486481 -0.000162633 18 1 0.000509741 -0.001045655 -0.000617230 19 1 -0.000714710 0.000068545 -0.000250768 20 1 0.000064116 0.000035028 0.000028225 21 1 0.000163095 -0.000005642 0.000080637 22 1 0.000492682 0.000951959 -0.000895542 23 1 0.000089691 0.000415675 0.000882339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593588 RMS 0.000639236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819795 RMS 0.000277731 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00107 0.00273 0.00441 0.00511 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02306 Eigenvalues --- 0.02377 0.02531 0.02843 0.03221 0.03510 Eigenvalues --- 0.03598 0.04073 0.04364 0.04640 0.05182 Eigenvalues --- 0.05185 0.05469 0.07195 0.07201 0.07504 Eigenvalues --- 0.07548 0.07945 0.08533 0.09166 0.09439 Eigenvalues --- 0.09620 0.10141 0.10668 0.10960 0.11796 Eigenvalues --- 0.11857 0.12600 0.14484 0.18307 0.18962 Eigenvalues --- 0.23056 0.25467 0.25618 0.25746 0.28547 Eigenvalues --- 0.29108 0.29878 0.30400 0.31495 0.31894 Eigenvalues --- 0.31937 0.32752 0.33965 0.35270 0.35271 Eigenvalues --- 0.35970 0.36064 0.37307 0.38792 0.39092 Eigenvalues --- 0.41404 0.41515 0.43815 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56255 -0.56049 0.17484 -0.17401 -0.15839 D17 R5 D75 D9 D51 1 0.15413 0.12328 0.12040 -0.11512 -0.11433 RFO step: Lambda0=2.085317806D-07 Lambda=-1.38499213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06287035 RMS(Int)= 0.00218076 Iteration 2 RMS(Cart)= 0.00278733 RMS(Int)= 0.00050141 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00050140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06633 0.00000 0.00000 0.00036 0.00036 2.06669 R2 2.08741 -0.00002 0.00000 -0.00050 -0.00050 2.08692 R3 2.67936 0.00058 0.00000 0.01093 0.01148 2.69084 R4 2.68701 -0.00050 0.00000 -0.00690 -0.00651 2.68049 R5 2.62016 -0.00059 0.00000 -0.00519 -0.00591 2.61425 R6 2.04358 -0.00003 0.00000 -0.00074 -0.00074 2.04284 R7 2.62430 0.00067 0.00000 0.00902 0.00873 2.63302 R8 4.37715 -0.00022 0.00000 -0.01473 -0.01474 4.36241 R9 2.04372 -0.00006 0.00000 -0.00015 -0.00015 2.04357 R10 2.63952 0.00000 0.00000 -0.00622 -0.00630 2.63322 R11 4.29405 -0.00009 0.00000 0.02784 0.02777 4.32182 R12 2.86684 -0.00030 0.00000 -0.00215 -0.00221 2.86463 R13 2.61981 -0.00082 0.00000 -0.00801 -0.00799 2.61182 R14 2.05629 0.00001 0.00000 0.00097 0.00097 2.05726 R15 2.92561 0.00058 0.00000 0.01341 0.01342 2.93902 R16 2.07255 -0.00014 0.00000 0.00094 0.00094 2.07349 R17 2.07703 0.00018 0.00000 0.00034 0.00034 2.07737 R18 2.86767 -0.00061 0.00000 -0.00478 -0.00471 2.86297 R19 2.07702 0.00063 0.00000 0.00240 0.00240 2.07941 R20 2.07568 -0.00005 0.00000 0.00048 0.00048 2.07616 R21 2.61820 -0.00030 0.00000 -0.00518 -0.00508 2.61312 R22 2.05814 -0.00003 0.00000 0.00014 0.00014 2.05828 R23 2.66750 -0.00071 0.00000 -0.00406 -0.00394 2.66356 R24 2.05439 -0.00002 0.00000 -0.00010 -0.00010 2.05428 R25 2.05415 -0.00002 0.00000 -0.00003 -0.00003 2.05412 A1 1.93052 0.00003 0.00000 -0.00009 -0.00010 1.93042 A2 1.91779 -0.00003 0.00000 -0.00794 -0.00808 1.90972 A3 1.90720 0.00011 0.00000 0.00804 0.00797 1.91517 A4 1.91661 0.00017 0.00000 0.00193 0.00215 1.91876 A5 1.91949 -0.00014 0.00000 -0.00378 -0.00363 1.91586 A6 1.87129 -0.00014 0.00000 0.00191 0.00173 1.87303 A7 2.22761 0.00017 0.00000 -0.00299 -0.00291 2.22470 A8 1.89404 -0.00004 0.00000 0.00483 0.00463 1.89867 A9 1.84989 0.00006 0.00000 0.01264 0.01100 1.86089 A10 2.03745 -0.00008 0.00000 -0.00521 -0.00506 2.03239 A11 1.51971 -0.00013 0.00000 0.00522 0.00588 1.52559 A12 1.82939 -0.00003 0.00000 -0.01434 -0.01332 1.81607 A13 2.21454 0.00006 0.00000 0.00248 0.00255 2.21709 A14 1.90347 0.00013 0.00000 0.00193 0.00171 1.90518 A15 1.87627 -0.00017 0.00000 -0.00253 -0.00438 1.87189 A16 2.02968 -0.00027 0.00000 -0.00280 -0.00260 2.02708 A17 1.59183 0.00021 0.00000 -0.01808 -0.01732 1.57450 A18 1.73675 0.00009 0.00000 0.02067 0.02175 1.75850 A19 1.84497 -0.00001 0.00000 0.00216 0.00150 1.84647 A20 1.84659 0.00009 0.00000 0.00586 0.00469 1.85127 A21 1.70620 -0.00026 0.00000 -0.02490 -0.02552 1.68068 A22 1.71055 0.00033 0.00000 -0.00245 -0.00236 1.70819 A23 1.70710 0.00003 0.00000 0.01882 0.01927 1.72638 A24 2.05772 0.00019 0.00000 0.02309 0.02273 2.08044 A25 2.04440 -0.00017 0.00000 -0.01213 -0.01162 2.03279 A26 2.08475 -0.00006 0.00000 -0.00721 -0.00723 2.07753 A27 1.95953 -0.00021 0.00000 0.00771 0.00536 1.96489 A28 1.94799 0.00001 0.00000 -0.01269 -0.01202 1.93598 A29 1.86510 0.00014 0.00000 0.01097 0.01144 1.87654 A30 1.94195 -0.00008 0.00000 -0.01119 -0.01062 1.93133 A31 1.89123 0.00033 0.00000 0.01488 0.01546 1.90669 A32 1.85218 -0.00016 0.00000 -0.00862 -0.00885 1.84333 A33 1.95491 -0.00035 0.00000 0.00478 0.00297 1.95788 A34 1.93299 0.00068 0.00000 0.01220 0.01245 1.94544 A35 1.91143 -0.00022 0.00000 -0.00913 -0.00831 1.90312 A36 1.91646 -0.00013 0.00000 -0.00207 -0.00152 1.91494 A37 1.91068 0.00011 0.00000 -0.00731 -0.00685 1.90383 A38 1.83340 -0.00007 0.00000 0.00098 0.00072 1.83411 A39 1.60681 -0.00040 0.00000 -0.00502 -0.00569 1.60112 A40 1.66245 0.00036 0.00000 0.02818 0.02806 1.69051 A41 1.77424 -0.00012 0.00000 -0.02442 -0.02387 1.75037 A42 2.12623 0.00042 0.00000 0.00440 0.00389 2.13012 A43 2.02125 -0.00028 0.00000 -0.00205 -0.00179 2.01946 A44 2.07396 -0.00008 0.00000 -0.00229 -0.00202 2.07194 A45 2.07545 -0.00019 0.00000 -0.00389 -0.00443 2.07102 A46 2.08759 0.00015 0.00000 0.00327 0.00356 2.09114 A47 2.08944 0.00004 0.00000 0.00240 0.00259 2.09203 A48 2.05850 0.00020 0.00000 0.00572 0.00513 2.06362 A49 2.10782 -0.00006 0.00000 -0.00429 -0.00402 2.10379 A50 2.09215 -0.00013 0.00000 -0.00091 -0.00064 2.09151 D1 2.36744 -0.00001 0.00000 -0.00790 -0.00790 2.35953 D2 -1.78851 0.00012 0.00000 -0.01192 -0.01186 -1.80036 D3 0.29650 -0.00004 0.00000 -0.01426 -0.01399 0.28251 D4 -2.42073 0.00017 0.00000 0.05314 0.05303 -2.36771 D5 1.74020 0.00016 0.00000 0.05049 0.05033 1.79054 D6 -0.34296 0.00012 0.00000 0.04916 0.04876 -0.29420 D7 -0.05207 0.00041 0.00000 0.04711 0.04706 -0.00501 D8 2.52562 0.00016 0.00000 0.04921 0.04932 2.57494 D9 -1.89023 0.00025 0.00000 0.07254 0.07296 -1.81727 D10 -2.65310 0.00034 0.00000 0.05502 0.05483 -2.59827 D11 -0.07542 0.00009 0.00000 0.05712 0.05710 -0.01832 D12 1.79192 0.00017 0.00000 0.08045 0.08074 1.87266 D13 1.67322 0.00036 0.00000 0.06324 0.06274 1.73596 D14 -2.03228 0.00011 0.00000 0.06534 0.06501 -1.96727 D15 -0.16494 0.00020 0.00000 0.08868 0.08865 -0.07630 D16 0.25758 -0.00005 0.00000 -0.06359 -0.06349 0.19409 D17 -2.41014 -0.00020 0.00000 -0.05699 -0.05701 -2.46715 D18 2.22807 -0.00001 0.00000 -0.05394 -0.05537 2.17270 D19 -0.99089 -0.00067 0.00000 -0.08714 -0.08689 -1.07777 D20 1.14227 -0.00026 0.00000 -0.08053 -0.08080 1.06148 D21 -3.03099 -0.00027 0.00000 -0.08023 -0.08050 -3.11149 D22 1.25038 -0.00052 0.00000 -0.08655 -0.08611 1.16427 D23 -2.89964 -0.00011 0.00000 -0.07994 -0.08002 -2.97967 D24 -0.78972 -0.00012 0.00000 -0.07964 -0.07973 -0.86945 D25 -2.99249 -0.00064 0.00000 -0.09165 -0.09081 -3.08330 D26 -0.85933 -0.00023 0.00000 -0.08504 -0.08472 -0.94405 D27 1.25060 -0.00024 0.00000 -0.08474 -0.08443 1.16617 D28 -0.13891 0.00001 0.00000 -0.02503 -0.02529 -0.16421 D29 2.50561 -0.00011 0.00000 -0.02147 -0.02163 2.48399 D30 -2.10004 0.00011 0.00000 -0.03201 -0.03078 -2.13081 D31 1.23127 0.00019 0.00000 -0.05717 -0.05742 1.17386 D32 -0.85856 -0.00002 0.00000 -0.07457 -0.07444 -0.93300 D33 -2.97668 -0.00004 0.00000 -0.07114 -0.07117 -3.04786 D34 -1.02895 0.00009 0.00000 -0.05143 -0.05180 -1.08076 D35 -3.11879 -0.00012 0.00000 -0.06883 -0.06883 3.09557 D36 1.04627 -0.00015 0.00000 -0.06541 -0.06556 0.98072 D37 -3.06959 0.00031 0.00000 -0.04723 -0.04783 -3.11742 D38 1.12376 0.00010 0.00000 -0.06463 -0.06486 1.05890 D39 -0.99436 0.00008 0.00000 -0.06121 -0.06159 -1.05595 D40 -0.99863 -0.00030 0.00000 -0.07750 -0.07669 -1.07532 D41 1.19561 -0.00057 0.00000 -0.09642 -0.09602 1.09959 D42 -3.06986 -0.00068 0.00000 -0.10701 -0.10632 3.10700 D43 0.80549 -0.00002 0.00000 -0.08857 -0.08869 0.71680 D44 2.99973 -0.00029 0.00000 -0.10748 -0.10802 2.89171 D45 -1.26575 -0.00039 0.00000 -0.11807 -0.11832 -1.38407 D46 -2.79527 -0.00015 0.00000 -0.08220 -0.08199 -2.87725 D47 -0.60103 -0.00042 0.00000 -0.10112 -0.10131 -0.70234 D48 1.41668 -0.00052 0.00000 -0.11170 -0.11162 1.30506 D49 1.19195 -0.00011 0.00000 -0.01320 -0.01398 1.17796 D50 -1.71227 -0.00015 0.00000 -0.01560 -0.01613 -1.72839 D51 -0.60962 -0.00005 0.00000 0.01096 0.01124 -0.59838 D52 2.76935 -0.00008 0.00000 0.00855 0.00910 2.77845 D53 3.00202 0.00011 0.00000 0.00551 0.00527 3.00729 D54 0.09781 0.00007 0.00000 0.00311 0.00312 0.10093 D55 -0.33678 0.00000 0.00000 0.11297 0.11287 -0.22391 D56 1.80917 0.00008 0.00000 0.12258 0.12224 1.93141 D57 -2.46002 0.00025 0.00000 0.12538 0.12529 -2.33473 D58 -2.53431 0.00022 0.00000 0.13269 0.13294 -2.40137 D59 -0.38836 0.00030 0.00000 0.14230 0.14231 -0.24604 D60 1.62564 0.00046 0.00000 0.14510 0.14536 1.77100 D61 1.71901 0.00026 0.00000 0.14053 0.14051 1.85952 D62 -2.41823 0.00033 0.00000 0.15014 0.14988 -2.26835 D63 -0.40423 0.00050 0.00000 0.15294 0.15293 -0.25130 D64 1.40211 0.00031 0.00000 -0.04896 -0.04973 1.35238 D65 -0.29920 0.00009 0.00000 -0.07964 -0.07986 -0.37906 D66 -3.06585 -0.00006 0.00000 -0.07923 -0.07959 3.13774 D67 -0.75316 -0.00022 0.00000 -0.06648 -0.06678 -0.81995 D68 -2.45448 -0.00045 0.00000 -0.09716 -0.09691 -2.55139 D69 1.06206 -0.00060 0.00000 -0.09676 -0.09664 0.96541 D70 -2.75740 -0.00012 0.00000 -0.06241 -0.06299 -2.82040 D71 1.82446 -0.00035 0.00000 -0.09309 -0.09312 1.73134 D72 -0.94218 -0.00050 0.00000 -0.09268 -0.09285 -1.03504 D73 -1.12134 0.00014 0.00000 -0.00627 -0.00559 -1.12694 D74 1.75592 0.00015 0.00000 0.00158 0.00214 1.75805 D75 0.54922 -0.00003 0.00000 0.00628 0.00621 0.55543 D76 -2.85670 -0.00003 0.00000 0.01413 0.01394 -2.84277 D77 -2.97821 0.00009 0.00000 0.00597 0.00603 -2.97218 D78 -0.10095 0.00009 0.00000 0.01382 0.01376 -0.08719 D79 -0.07685 0.00006 0.00000 0.02781 0.02799 -0.04886 D80 2.82957 0.00010 0.00000 0.02970 0.02963 2.85920 D81 -2.95383 0.00003 0.00000 0.01981 0.02011 -2.93372 D82 -0.04741 0.00008 0.00000 0.02170 0.02175 -0.02566 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.257256 0.001800 NO RMS Displacement 0.062998 0.001200 NO Predicted change in Energy=-1.029725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574631 0.032147 0.171975 2 6 0 -0.720546 -0.737488 -0.836796 3 6 0 -0.702009 0.643902 -0.908974 4 1 0 -2.864056 0.101929 1.224316 5 1 0 -0.405507 -1.439906 -1.595727 6 1 0 -0.363437 1.248172 -1.739439 7 1 0 -3.468597 -0.003108 -0.475457 8 8 0 -1.769288 1.154654 -0.172959 9 8 0 -1.788126 -1.130479 -0.032299 10 6 0 1.067193 1.365074 0.348101 11 6 0 2.150121 0.796029 -0.547109 12 6 0 2.073597 -0.752763 -0.666417 13 6 0 1.147831 -1.360939 0.367196 14 6 0 0.818741 -0.700364 1.536589 15 6 0 0.746924 0.707209 1.520655 16 1 0 0.895895 2.438042 0.280532 17 1 0 2.123093 1.262539 -1.539871 18 1 0 1.760340 -1.064006 -1.674300 19 1 0 1.048551 -2.445058 0.332883 20 1 0 0.392551 -1.254739 2.368920 21 1 0 0.244480 1.232238 2.329018 22 1 0 3.120059 1.078573 -0.113702 23 1 0 3.080774 -1.172365 -0.537670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246684 0.000000 3 C 2.247088 1.383399 0.000000 4 H 1.093645 3.089893 3.085305 0.000000 5 H 3.161773 1.081026 2.214001 4.046525 0.000000 6 H 3.165691 2.210234 1.081409 4.043614 2.692245 7 H 1.104349 2.867345 2.874120 1.807134 3.563975 8 O 1.423931 2.262906 1.393438 2.063765 3.258206 9 O 1.418456 1.393336 2.257573 2.062895 2.109902 10 C 3.882087 3.003458 2.287007 4.221139 3.716884 11 C 4.839822 3.267464 2.879016 5.362993 3.553904 12 C 4.788007 2.799375 3.116649 5.355912 2.735277 13 C 3.979387 2.308488 3.011629 4.355442 2.504428 14 C 3.730110 2.829088 3.178130 3.782087 3.443415 15 C 3.647927 3.130206 2.829578 3.673330 3.956012 16 H 4.224295 3.734340 2.680888 4.526079 4.500275 17 H 5.149067 3.546929 2.960059 5.818884 3.701371 18 H 4.837587 2.638716 3.092869 5.580898 2.199629 19 H 4.392025 2.722802 3.761429 4.752925 2.616133 20 H 3.909835 3.432659 3.943030 3.708929 4.048408 21 H 3.747057 3.851425 3.424408 3.487257 4.792333 22 H 5.797078 4.309430 3.928053 6.209168 4.579164 23 H 5.825638 3.837790 4.212617 6.330042 3.653111 6 7 8 9 10 6 H 0.000000 7 H 3.578459 0.000000 8 O 2.106899 2.078357 0.000000 9 O 3.256078 2.071555 2.289536 0.000000 10 C 2.533415 4.808697 2.891610 3.811212 0.000000 11 C 2.818521 5.675716 3.953526 4.414323 1.515898 12 C 3.330804 5.595924 4.318508 3.931626 2.554864 13 C 3.678220 4.885200 3.889673 2.971961 2.727272 14 C 3.990827 4.787042 3.614076 3.072811 2.395885 15 C 3.486223 4.718011 3.065918 3.495031 1.382115 16 H 2.661202 5.057621 2.992648 4.476179 1.088655 17 H 2.494568 5.831110 4.126830 4.826691 2.165612 18 H 3.140197 5.468502 4.431112 3.910524 3.235890 19 H 4.464098 5.198189 4.599350 3.147732 3.810208 20 H 4.869773 4.956362 4.115807 3.246020 3.376725 21 H 4.113655 4.814364 3.212658 3.910209 2.149078 22 H 3.847926 6.686650 4.890298 5.383012 2.123582 23 H 4.377881 6.653217 5.391766 4.895237 3.358228 11 12 13 14 15 11 C 0.000000 12 C 1.555264 0.000000 13 C 2.548146 1.515018 0.000000 14 C 2.890253 2.535872 1.382801 0.000000 15 C 2.500500 2.945312 2.401755 1.409494 0.000000 16 H 2.225822 3.530571 3.808312 3.381305 2.134451 17 H 1.097241 2.197001 3.386839 3.875426 3.401331 18 H 2.209574 1.100378 2.151986 3.365806 3.791035 19 H 3.534471 2.216570 1.089196 2.132060 3.382095 20 H 3.974660 3.505876 2.142107 1.087081 2.166650 21 H 3.477622 4.032187 3.374812 2.166257 1.086994 22 H 1.099297 2.180451 3.173667 3.344269 2.905306 23 H 2.177333 1.098657 2.142572 3.105178 3.635431 16 17 18 19 20 16 H 0.000000 17 H 2.490319 0.000000 18 H 4.102801 2.358490 0.000000 19 H 4.885766 4.290469 2.538254 0.000000 20 H 4.272160 4.960858 4.272570 2.447987 0.000000 21 H 2.464671 4.300978 4.857687 4.260703 2.491700 22 H 2.636377 1.749783 2.979085 4.111758 4.364293 23 H 4.298627 2.801841 1.745628 2.550988 3.959999 21 22 23 21 H 0.000000 22 H 3.776169 0.000000 23 H 4.695166 2.290854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583397 -0.018202 0.213515 2 6 0 0.758976 0.719719 -0.870251 3 6 0 0.746409 -0.663094 -0.908536 4 1 0 2.840663 -0.060847 1.275614 5 1 0 0.465409 1.401991 -1.655705 6 1 0 0.435059 -1.288954 -1.733645 7 1 0 3.496663 0.004086 -0.406997 8 8 0 1.792042 -1.151714 -0.127785 9 8 0 1.800359 1.136257 -0.043570 10 6 0 -1.058478 -1.359001 0.311504 11 6 0 -2.115038 -0.816109 -0.630248 12 6 0 -2.039105 0.729503 -0.785699 13 6 0 -1.147066 1.366350 0.260232 14 6 0 -0.852133 0.736139 1.455216 15 6 0 -0.776038 -0.671138 1.476542 16 1 0 -0.882279 -2.432713 0.275940 17 1 0 -2.056367 -1.307009 -1.609795 18 1 0 -1.695989 1.016731 -1.790986 19 1 0 -1.049728 2.449622 0.201977 20 1 0 -0.453127 1.312472 2.286107 21 1 0 -0.297150 -1.174200 2.312695 22 1 0 -3.097017 -1.091183 -0.219756 23 1 0 -3.050887 1.148666 -0.698254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558376 1.0007147 0.9303070 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 649.6078241029 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 -0.030119 0.002294 0.006302 Ang= -3.54 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) = -500.490117630 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 0.000406792 0.002196965 -0.000535720 2 6 -0.002557220 -0.000710498 0.000646751 3 6 0.001059700 0.000792700 0.000412113 4 1 -0.000016809 -0.000296238 0.000013023 5 1 -0.000184649 -0.000045318 -0.000031809 6 1 0.000357502 -0.000008313 -0.000020668 7 1 -0.000066491 0.000416634 0.000061803 8 8 -0.001917137 -0.001598583 0.000210123 9 8 0.002215594 -0.000658694 -0.000178742 10 6 0.000719914 0.001163992 -0.000900605 11 6 -0.000802871 -0.000299781 -0.001284172 12 6 0.001076289 0.000355783 0.001020629 13 6 -0.000295911 -0.001729121 -0.001237752 14 6 -0.000030700 -0.000482406 0.000040019 15 6 -0.000121286 0.000485691 0.001289085 16 1 0.000063318 -0.000004088 -0.000172259 17 1 -0.000473685 0.000257692 -0.000001486 18 1 0.000948361 0.000670374 0.000434094 19 1 -0.000064957 -0.000051896 -0.000093039 20 1 0.000003013 -0.000024120 0.000001229 21 1 -0.000067684 0.000072721 -0.000021305 22 1 -0.000113095 -0.000348380 -0.000118653 23 1 -0.000137989 -0.000155116 0.000467339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557220 RMS 0.000791233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623620 RMS 0.000360436 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00118 0.00277 0.00449 0.00512 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02307 Eigenvalues --- 0.02382 0.02538 0.02845 0.03222 0.03513 Eigenvalues --- 0.03618 0.04080 0.04365 0.04646 0.05187 Eigenvalues --- 0.05187 0.05473 0.07204 0.07225 0.07509 Eigenvalues --- 0.07551 0.07946 0.08543 0.09210 0.09460 Eigenvalues --- 0.09646 0.10155 0.10676 0.10967 0.11807 Eigenvalues --- 0.11868 0.12631 0.14532 0.18474 0.18992 Eigenvalues --- 0.23136 0.25518 0.25767 0.25812 0.28634 Eigenvalues --- 0.29232 0.29885 0.30412 0.31508 0.31907 Eigenvalues --- 0.31982 0.32752 0.33970 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37366 0.38793 0.39102 Eigenvalues --- 0.41481 0.41595 0.43848 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56204 0.56142 -0.17524 0.17376 0.15771 D17 R5 D75 D51 D65 1 -0.15427 -0.12361 -0.11983 0.11522 0.11480 RFO step: Lambda0=1.782382322D-07 Lambda=-6.02966982D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03600435 RMS(Int)= 0.00094697 Iteration 2 RMS(Cart)= 0.00116137 RMS(Int)= 0.00027933 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00027933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06669 0.00000 0.00000 0.00016 0.00016 2.06685 R2 2.08692 0.00000 0.00000 0.00010 0.00010 2.08702 R3 2.69084 -0.00162 0.00000 -0.01305 -0.01292 2.67792 R4 2.68049 0.00130 0.00000 0.01117 0.01129 2.69178 R5 2.61425 0.00063 0.00000 -0.00113 -0.00134 2.61291 R6 2.04284 0.00000 0.00000 0.00020 0.00020 2.04304 R7 2.63302 -0.00146 0.00000 -0.00772 -0.00778 2.62524 R8 4.36241 0.00052 0.00000 0.01563 0.01562 4.37803 R9 2.04357 0.00012 0.00000 0.00013 0.00013 2.04369 R10 2.63322 0.00047 0.00000 0.00464 0.00460 2.63781 R11 4.32182 -0.00011 0.00000 0.00123 0.00121 4.32303 R12 2.86463 -0.00004 0.00000 -0.00251 -0.00245 2.86218 R13 2.61182 0.00110 0.00000 0.00176 0.00177 2.61359 R14 2.05726 0.00000 0.00000 0.00030 0.00030 2.05756 R15 2.93902 -0.00009 0.00000 0.00443 0.00453 2.94355 R16 2.07349 0.00012 0.00000 0.00085 0.00085 2.07433 R17 2.07737 -0.00024 0.00000 -0.00082 -0.00082 2.07654 R18 2.86297 0.00045 0.00000 -0.00225 -0.00224 2.86073 R19 2.07941 -0.00086 0.00000 -0.00279 -0.00279 2.07662 R20 2.07616 -0.00001 0.00000 -0.00010 -0.00010 2.07606 R21 2.61312 0.00056 0.00000 -0.00008 -0.00013 2.61299 R22 2.05828 0.00006 0.00000 -0.00023 -0.00023 2.05805 R23 2.66356 0.00105 0.00000 0.00406 0.00401 2.66757 R24 2.05428 0.00001 0.00000 0.00000 0.00000 2.05429 R25 2.05412 0.00005 0.00000 0.00020 0.00020 2.05432 A1 1.93042 -0.00006 0.00000 -0.00106 -0.00107 1.92936 A2 1.90972 0.00013 0.00000 0.00737 0.00736 1.91707 A3 1.91517 -0.00026 0.00000 -0.00774 -0.00776 1.90742 A4 1.91876 -0.00032 0.00000 -0.00071 -0.00073 1.91803 A5 1.91586 0.00028 0.00000 0.00197 0.00195 1.91781 A6 1.87303 0.00024 0.00000 0.00021 0.00027 1.87329 A7 2.22470 -0.00019 0.00000 -0.00170 -0.00193 2.22278 A8 1.89867 0.00025 0.00000 0.00488 0.00500 1.90368 A9 1.86089 -0.00013 0.00000 0.00018 -0.00005 1.86084 A10 2.03239 0.00001 0.00000 0.00213 0.00217 2.03457 A11 1.52559 0.00003 0.00000 0.00380 0.00392 1.52950 A12 1.81607 -0.00006 0.00000 -0.01590 -0.01576 1.80031 A13 2.21709 -0.00012 0.00000 0.00147 0.00128 2.21837 A14 1.90518 -0.00034 0.00000 -0.00467 -0.00461 1.90057 A15 1.87189 0.00039 0.00000 0.00313 0.00291 1.87480 A16 2.02708 0.00030 0.00000 0.00059 0.00069 2.02778 A17 1.57450 -0.00027 0.00000 -0.01290 -0.01282 1.56168 A18 1.75850 0.00022 0.00000 0.01725 0.01743 1.77593 A19 1.84647 0.00009 0.00000 0.00395 0.00379 1.85026 A20 1.85127 -0.00024 0.00000 -0.00418 -0.00435 1.84692 A21 1.68068 0.00026 0.00000 -0.01651 -0.01678 1.66390 A22 1.70819 -0.00032 0.00000 0.00098 0.00132 1.70951 A23 1.72638 0.00006 0.00000 0.00321 0.00316 1.72954 A24 2.08044 -0.00020 0.00000 0.01094 0.01044 2.09088 A25 2.03279 0.00010 0.00000 -0.00628 -0.00587 2.02691 A26 2.07753 0.00011 0.00000 0.00085 0.00085 2.07838 A27 1.96489 0.00031 0.00000 0.00558 0.00397 1.96886 A28 1.93598 -0.00009 0.00000 -0.00779 -0.00718 1.92880 A29 1.87654 -0.00024 0.00000 0.00200 0.00236 1.87891 A30 1.93133 0.00010 0.00000 0.00223 0.00268 1.93402 A31 1.90669 -0.00027 0.00000 -0.00062 -0.00012 1.90657 A32 1.84333 0.00017 0.00000 -0.00178 -0.00203 1.84130 A33 1.95788 0.00043 0.00000 0.00984 0.00819 1.96608 A34 1.94544 -0.00084 0.00000 -0.00743 -0.00694 1.93851 A35 1.90312 0.00035 0.00000 0.00176 0.00225 1.90537 A36 1.91494 0.00026 0.00000 0.00483 0.00528 1.92023 A37 1.90383 -0.00025 0.00000 -0.01033 -0.00974 1.89409 A38 1.83411 0.00004 0.00000 0.00046 0.00021 1.83432 A39 1.60112 0.00055 0.00000 0.02221 0.02186 1.62299 A40 1.69051 -0.00042 0.00000 -0.00252 -0.00216 1.68835 A41 1.75037 0.00004 0.00000 -0.00684 -0.00684 1.74353 A42 2.13012 -0.00061 0.00000 -0.01195 -0.01244 2.11768 A43 2.01946 0.00035 0.00000 0.00281 0.00324 2.02271 A44 2.07194 0.00019 0.00000 0.00416 0.00413 2.07607 A45 2.07102 0.00025 0.00000 0.00147 0.00110 2.07213 A46 2.09114 -0.00013 0.00000 0.00210 0.00227 2.09341 A47 2.09203 -0.00010 0.00000 -0.00296 -0.00277 2.08927 A48 2.06362 -0.00025 0.00000 0.00225 0.00192 2.06555 A49 2.10379 0.00004 0.00000 -0.00351 -0.00337 2.10042 A50 2.09151 0.00018 0.00000 -0.00042 -0.00025 2.09126 D1 2.35953 -0.00023 0.00000 -0.01009 -0.01009 2.34945 D2 -1.80036 -0.00042 0.00000 -0.00712 -0.00712 -1.80749 D3 0.28251 -0.00012 0.00000 -0.00502 -0.00502 0.27749 D4 -2.36771 -0.00027 0.00000 -0.00711 -0.00711 -2.37482 D5 1.79054 -0.00021 0.00000 -0.00207 -0.00206 1.78847 D6 -0.29420 -0.00012 0.00000 -0.00245 -0.00244 -0.29665 D7 -0.00501 0.00000 0.00000 0.00285 0.00285 -0.00216 D8 2.57494 -0.00020 0.00000 -0.00232 -0.00229 2.57266 D9 -1.81727 0.00009 0.00000 0.01687 0.01704 -1.80023 D10 -2.59827 -0.00016 0.00000 -0.00866 -0.00870 -2.60697 D11 -0.01832 -0.00037 0.00000 -0.01383 -0.01383 -0.03215 D12 1.87266 -0.00008 0.00000 0.00536 0.00549 1.87815 D13 1.73596 -0.00014 0.00000 0.00733 0.00718 1.74315 D14 -1.96727 -0.00035 0.00000 0.00215 0.00205 -1.96522 D15 -0.07630 -0.00006 0.00000 0.02134 0.02137 -0.05492 D16 0.19409 0.00015 0.00000 0.00911 0.00913 0.20322 D17 -2.46715 0.00009 0.00000 0.00052 0.00057 -2.46658 D18 2.17270 0.00008 0.00000 0.00375 0.00361 2.17631 D19 -1.07777 0.00070 0.00000 -0.00999 -0.00939 -1.08716 D20 1.06148 0.00013 0.00000 -0.01879 -0.01862 1.04286 D21 -3.11149 0.00021 0.00000 -0.01686 -0.01659 -3.12808 D22 1.16427 0.00049 0.00000 -0.01045 -0.01008 1.15419 D23 -2.97967 -0.00009 0.00000 -0.01925 -0.01932 -2.99898 D24 -0.86945 0.00000 0.00000 -0.01732 -0.01728 -0.88674 D25 -3.08330 0.00050 0.00000 -0.00847 -0.00802 -3.09131 D26 -0.94405 -0.00007 0.00000 -0.01727 -0.01725 -0.96130 D27 1.16617 0.00002 0.00000 -0.01533 -0.01522 1.15095 D28 -0.16421 0.00021 0.00000 0.01067 0.01065 -0.15356 D29 2.48399 -0.00009 0.00000 0.00669 0.00660 2.49059 D30 -2.13081 -0.00021 0.00000 0.00096 0.00107 -2.12974 D31 1.17386 -0.00031 0.00000 -0.00812 -0.00874 1.16512 D32 -0.93300 -0.00009 0.00000 -0.01587 -0.01601 -0.94901 D33 -3.04786 -0.00013 0.00000 -0.01784 -0.01808 -3.06593 D34 -1.08076 -0.00018 0.00000 -0.00530 -0.00571 -1.08647 D35 3.09557 0.00004 0.00000 -0.01305 -0.01299 3.08258 D36 0.98072 0.00000 0.00000 -0.01502 -0.01505 0.96566 D37 -3.11742 -0.00045 0.00000 -0.00485 -0.00528 -3.12270 D38 1.05890 -0.00023 0.00000 -0.01260 -0.01255 1.04635 D39 -1.05595 -0.00027 0.00000 -0.01457 -0.01462 -1.07057 D40 -1.07532 0.00001 0.00000 -0.06756 -0.06745 -1.14277 D41 1.09959 0.00030 0.00000 -0.06643 -0.06647 1.03312 D42 3.10700 0.00032 0.00000 -0.07152 -0.07132 3.03567 D43 0.71680 -0.00026 0.00000 -0.07366 -0.07361 0.64319 D44 2.89171 0.00003 0.00000 -0.07253 -0.07263 2.81908 D45 -1.38407 0.00005 0.00000 -0.07762 -0.07748 -1.46155 D46 -2.87725 -0.00022 0.00000 -0.06090 -0.06084 -2.93809 D47 -0.70234 0.00007 0.00000 -0.05976 -0.05986 -0.76221 D48 1.30506 0.00009 0.00000 -0.06486 -0.06472 1.24034 D49 1.17796 -0.00004 0.00000 -0.01287 -0.01287 1.16509 D50 -1.72839 0.00008 0.00000 -0.00480 -0.00491 -1.73331 D51 -0.59838 -0.00010 0.00000 0.00310 0.00342 -0.59496 D52 2.77845 0.00002 0.00000 0.01118 0.01138 2.78982 D53 3.00729 -0.00014 0.00000 -0.00824 -0.00808 2.99921 D54 0.10093 -0.00002 0.00000 -0.00017 -0.00013 0.10080 D55 -0.22391 0.00056 0.00000 0.10197 0.10219 -0.12172 D56 1.93141 0.00059 0.00000 0.11003 0.10997 2.04138 D57 -2.33473 0.00037 0.00000 0.10740 0.10762 -2.22712 D58 -2.40137 0.00038 0.00000 0.10634 0.10661 -2.29475 D59 -0.24604 0.00040 0.00000 0.11440 0.11439 -0.13165 D60 1.77100 0.00018 0.00000 0.11178 0.11204 1.88304 D61 1.85952 0.00028 0.00000 0.10760 0.10762 1.96713 D62 -2.26835 0.00030 0.00000 0.11566 0.11540 -2.15295 D63 -0.25130 0.00008 0.00000 0.11303 0.11304 -0.13826 D64 1.35238 -0.00080 0.00000 -0.06943 -0.06950 1.28288 D65 -0.37906 -0.00059 0.00000 -0.07906 -0.07898 -0.45804 D66 3.13774 -0.00043 0.00000 -0.06561 -0.06566 3.07208 D67 -0.81995 -0.00021 0.00000 -0.07042 -0.07035 -0.89030 D68 -2.55139 0.00001 0.00000 -0.08005 -0.07982 -2.63121 D69 0.96541 0.00016 0.00000 -0.06660 -0.06651 0.89891 D70 -2.82040 -0.00026 0.00000 -0.06789 -0.06806 -2.88846 D71 1.73134 -0.00004 0.00000 -0.07752 -0.07754 1.65381 D72 -1.03504 0.00011 0.00000 -0.06407 -0.06422 -1.09926 D73 -1.12694 -0.00019 0.00000 -0.01127 -0.01119 -1.13812 D74 1.75805 -0.00012 0.00000 -0.00909 -0.00893 1.74912 D75 0.55543 0.00009 0.00000 0.01137 0.01105 0.56647 D76 -2.84277 0.00016 0.00000 0.01355 0.01330 -2.82947 D77 -2.97218 -0.00004 0.00000 -0.00288 -0.00299 -2.97517 D78 -0.08719 0.00003 0.00000 -0.00070 -0.00074 -0.08792 D79 -0.04886 0.00015 0.00000 0.02558 0.02555 -0.02331 D80 2.85920 0.00001 0.00000 0.01713 0.01720 2.87640 D81 -2.93372 0.00008 0.00000 0.02264 0.02254 -2.91118 D82 -0.02566 -0.00005 0.00000 0.01419 0.01420 -0.01146 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.192716 0.001800 NO RMS Displacement 0.035944 0.001200 NO Predicted change in Energy=-3.636334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578384 0.030067 0.172472 2 6 0 -0.726235 -0.718833 -0.850566 3 6 0 -0.705993 0.662967 -0.895928 4 1 0 -2.866684 0.073721 1.226619 5 1 0 -0.407538 -1.405261 -1.622638 6 1 0 -0.365216 1.283971 -1.713127 7 1 0 -3.473817 0.002471 -0.473396 8 8 0 -1.781862 1.155351 -0.155305 9 8 0 -1.784326 -1.131309 -0.050420 10 6 0 1.078480 1.363044 0.352622 11 6 0 2.131500 0.791175 -0.573736 12 6 0 2.098257 -0.764796 -0.638207 13 6 0 1.137010 -1.369298 0.362926 14 6 0 0.807455 -0.709203 1.532378 15 6 0 0.762491 0.701682 1.525473 16 1 0 0.919522 2.438491 0.292146 17 1 0 2.037352 1.225198 -1.577571 18 1 0 1.854397 -1.113061 -1.651532 19 1 0 1.021439 -2.451282 0.317776 20 1 0 0.363070 -1.258307 2.358668 21 1 0 0.274852 1.231002 2.340220 22 1 0 3.113442 1.117330 -0.203726 23 1 0 3.104741 -1.155827 -0.435689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244530 0.000000 3 C 2.246750 1.382693 0.000000 4 H 1.093732 3.086157 3.085612 0.000000 5 H 3.161512 1.081132 2.212408 4.043891 0.000000 6 H 3.166365 2.210332 1.081475 4.045263 2.691086 7 H 1.104404 2.865614 2.876740 1.806582 3.564341 8 O 1.417092 2.260598 1.395871 2.063123 3.255544 9 O 1.424430 1.389219 2.257678 2.062625 2.107716 10 C 3.896400 3.006471 2.287647 4.241526 3.711255 11 C 4.828987 3.243980 2.858603 5.360770 3.517278 12 C 4.812481 2.832836 3.157332 5.369481 2.767365 13 C 3.974751 2.316754 3.018523 4.342561 2.515828 14 C 3.722871 2.833852 3.173333 3.769052 3.451787 15 C 3.666486 3.143203 2.832159 3.695207 3.964692 16 H 4.248549 3.739385 2.684456 4.560782 4.494654 17 H 5.078977 3.456183 2.882132 5.765323 3.591494 18 H 4.927806 2.730681 3.206370 5.655157 2.280913 19 H 4.374577 2.724108 3.762399 4.724313 2.627041 20 H 3.884779 3.431734 3.927669 3.672485 4.057860 21 H 3.779197 3.871066 3.428903 3.528266 4.808304 22 H 5.806939 4.304998 3.908155 6.236739 4.557858 23 H 5.837303 3.878074 4.247532 6.319254 3.715800 6 7 8 9 10 6 H 0.000000 7 H 3.583653 0.000000 8 O 2.109558 2.071962 0.000000 9 O 3.257613 2.078159 2.289065 0.000000 10 C 2.521473 4.822538 2.912504 3.818363 0.000000 11 C 2.788306 5.661422 3.952481 4.393575 1.514603 12 C 3.379585 5.627065 4.356085 3.943891 2.559177 13 C 3.688701 4.882716 3.893871 2.960017 2.732988 14 C 3.985122 4.781098 3.609625 3.066064 2.399893 15 C 3.478406 4.736103 3.082947 3.511349 1.383051 16 H 2.646618 5.081503 3.023927 4.491282 1.088812 17 H 2.407107 5.752151 4.076041 4.742419 2.159648 18 H 3.267450 5.569764 4.539467 3.975449 3.278684 19 H 4.472079 5.182102 4.592396 3.122534 3.814912 20 H 4.855212 4.932732 4.092253 3.229728 3.377501 21 H 4.103915 4.845436 3.234724 3.941559 2.147976 22 H 3.795671 6.686375 4.895690 5.391476 2.123903 23 H 4.430018 6.679857 5.412859 4.904285 3.327443 11 12 13 14 15 11 C 0.000000 12 C 1.557662 0.000000 13 C 2.556167 1.513831 0.000000 14 C 2.905158 2.526004 1.382733 0.000000 15 C 2.507763 2.935360 2.404317 1.411618 0.000000 16 H 2.220876 3.537799 3.814652 3.385072 2.135945 17 H 1.097691 2.201407 3.362671 3.863462 3.395324 18 H 2.205571 1.098901 2.153681 3.375866 3.818234 19 H 3.541265 2.217583 1.089075 2.134452 3.386261 20 H 3.990829 3.497954 2.143429 1.087083 2.166865 21 H 3.483063 4.022318 3.378546 2.168103 1.087099 22 H 1.098860 2.182149 3.226561 3.415824 2.947857 23 H 2.181071 1.098603 2.134320 3.057824 3.575281 16 17 18 19 20 16 H 0.000000 17 H 2.493485 0.000000 18 H 4.155165 2.346571 0.000000 19 H 4.890902 4.259216 2.522465 0.000000 20 H 4.271588 4.946210 4.280988 2.453952 0.000000 21 H 2.463379 4.295990 4.891184 4.266954 2.490940 22 H 2.608571 1.748444 2.942104 4.169344 4.446803 23 H 4.268963 2.848243 1.744552 2.566332 3.916082 21 22 23 21 H 0.000000 22 H 3.813420 0.000000 23 H 4.627191 2.284978 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586269 -0.004604 0.213974 2 6 0 0.761418 0.696986 -0.888570 3 6 0 0.751847 -0.685673 -0.890076 4 1 0 2.842358 -0.012357 1.277274 5 1 0 0.461977 1.355940 -1.691665 6 1 0 0.440490 -1.335056 -1.696890 7 1 0 3.500902 0.009238 -0.404865 8 8 0 1.807750 -1.145871 -0.101569 9 8 0 1.791656 1.142924 -0.070233 10 6 0 -1.065379 -1.359222 0.325386 11 6 0 -2.093276 -0.825337 -0.650532 12 6 0 -2.068506 0.727992 -0.763955 13 6 0 -1.142523 1.371525 0.246047 14 6 0 -0.844604 0.751662 1.445616 15 6 0 -0.789987 -0.658336 1.485450 16 1 0 -0.897429 -2.434798 0.304391 17 1 0 -1.965447 -1.290456 -1.636559 18 1 0 -1.795994 1.045586 -1.780053 19 1 0 -1.032880 2.452372 0.169675 20 1 0 -0.429488 1.330271 2.266980 21 1 0 -0.324051 -1.157606 2.331274 22 1 0 -3.083904 -1.147050 -0.300317 23 1 0 -3.083333 1.117540 -0.604874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534027 0.9983655 0.9271200 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 649.1001675642 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005220 0.000086 -0.001402 Ang= 0.62 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) = -500.490460652 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -0.000062116 -0.002019096 0.000165915 2 6 0.000687145 -0.000440636 -0.000638670 3 6 -0.000941355 0.000608738 0.000172842 4 1 -0.000006604 0.000176296 -0.000021745 5 1 0.000275443 -0.000108775 0.000083277 6 1 -0.000121428 -0.000044633 -0.000057849 7 1 0.000003132 -0.000224934 -0.000011398 8 8 0.001682599 0.001038363 -0.000019180 9 8 -0.001520978 0.001121579 0.000293693 10 6 0.000142799 0.000199403 0.000273629 11 6 -0.000165083 -0.000395728 -0.000568413 12 6 0.000570017 0.000463343 0.000020572 13 6 -0.000328699 -0.000068748 0.000255999 14 6 -0.000119277 -0.000026063 -0.000128955 15 6 -0.000040448 -0.000114848 0.000108362 16 1 -0.000061953 -0.000016881 0.000012018 17 1 -0.000186256 0.000036849 -0.000063605 18 1 0.000075247 0.000022021 -0.000013053 19 1 0.000049183 0.000031422 0.000018620 20 1 0.000018856 -0.000059113 0.000019504 21 1 -0.000067260 -0.000068388 -0.000031503 22 1 0.000057588 -0.000170176 -0.000115863 23 1 0.000059449 0.000060005 0.000245804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019096 RMS 0.000479036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360467 RMS 0.000196709 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00064 0.00272 0.00448 0.00515 Eigenvalues --- 0.01346 0.01452 0.01505 0.01608 0.02307 Eigenvalues --- 0.02391 0.02540 0.02841 0.03222 0.03520 Eigenvalues --- 0.03620 0.04083 0.04364 0.04648 0.05189 Eigenvalues --- 0.05190 0.05473 0.07200 0.07227 0.07509 Eigenvalues --- 0.07549 0.07946 0.08543 0.09220 0.09484 Eigenvalues --- 0.09665 0.10157 0.10679 0.10969 0.11810 Eigenvalues --- 0.11867 0.12639 0.14559 0.18565 0.18994 Eigenvalues --- 0.23160 0.25529 0.25815 0.25855 0.28654 Eigenvalues --- 0.29259 0.29888 0.30415 0.31515 0.31910 Eigenvalues --- 0.31986 0.32752 0.33970 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37368 0.38793 0.39103 Eigenvalues --- 0.41515 0.41615 0.43854 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56298 -0.56053 0.17472 -0.17431 -0.15660 D17 R5 D75 D51 D65 1 0.15520 0.12360 0.11891 -0.11635 -0.11449 RFO step: Lambda0=4.986177069D-08 Lambda=-2.61948676D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04002208 RMS(Int)= 0.00098966 Iteration 2 RMS(Cart)= 0.00124121 RMS(Int)= 0.00028954 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00028953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 -0.00001 0.00000 -0.00015 -0.00015 2.06670 R2 2.08702 0.00001 0.00000 0.00003 0.00003 2.08705 R3 2.67792 0.00136 0.00000 0.01466 0.01486 2.69278 R4 2.69178 -0.00119 0.00000 -0.01454 -0.01434 2.67745 R5 2.61291 0.00037 0.00000 0.00099 0.00070 2.61361 R6 2.04304 0.00009 0.00000 0.00043 0.00043 2.04348 R7 2.62524 0.00072 0.00000 0.00913 0.00905 2.63429 R8 4.37803 0.00011 0.00000 -0.02580 -0.02579 4.35224 R9 2.04369 -0.00002 0.00000 -0.00014 -0.00014 2.04355 R10 2.63781 -0.00065 0.00000 -0.00887 -0.00895 2.62886 R11 4.32303 -0.00012 0.00000 0.03016 0.03013 4.35315 R12 2.86218 0.00034 0.00000 -0.00082 -0.00085 2.86133 R13 2.61359 0.00015 0.00000 -0.00136 -0.00133 2.61226 R14 2.05756 -0.00001 0.00000 0.00014 0.00014 2.05770 R15 2.94355 -0.00036 0.00000 0.00241 0.00235 2.94590 R16 2.07433 0.00009 0.00000 0.00101 0.00101 2.07534 R17 2.07654 -0.00004 0.00000 -0.00020 -0.00020 2.07634 R18 2.86073 0.00037 0.00000 0.00186 0.00185 2.86258 R19 2.07662 -0.00001 0.00000 -0.00080 -0.00080 2.07582 R20 2.07606 0.00008 0.00000 0.00006 0.00006 2.07612 R21 2.61299 -0.00015 0.00000 -0.00062 -0.00054 2.61244 R22 2.05805 -0.00004 0.00000 -0.00012 -0.00012 2.05793 R23 2.66757 -0.00007 0.00000 0.00006 0.00017 2.66774 R24 2.05429 0.00004 0.00000 0.00006 0.00006 2.05435 R25 2.05432 -0.00003 0.00000 0.00001 0.00001 2.05433 A1 1.92936 0.00001 0.00000 0.00017 0.00015 1.92950 A2 1.91707 -0.00014 0.00000 -0.00929 -0.00931 1.90776 A3 1.90742 0.00010 0.00000 0.00914 0.00911 1.91653 A4 1.91803 0.00016 0.00000 0.00009 0.00010 1.91813 A5 1.91781 -0.00016 0.00000 -0.00030 -0.00029 1.91753 A6 1.87329 0.00004 0.00000 0.00022 0.00025 1.87354 A7 2.22278 0.00009 0.00000 0.00055 0.00042 2.22320 A8 1.90368 -0.00024 0.00000 -0.00403 -0.00407 1.89960 A9 1.86084 -0.00003 0.00000 0.00840 0.00783 1.86867 A10 2.03457 0.00014 0.00000 -0.00369 -0.00362 2.03095 A11 1.52950 0.00000 0.00000 0.01119 0.01136 1.54086 A12 1.80031 0.00010 0.00000 -0.00736 -0.00697 1.79334 A13 2.21837 -0.00006 0.00000 0.00097 0.00077 2.21914 A14 1.90057 0.00017 0.00000 0.00446 0.00440 1.90497 A15 1.87480 -0.00005 0.00000 -0.00687 -0.00745 1.86735 A16 2.02778 -0.00001 0.00000 0.00594 0.00597 2.03375 A17 1.56168 0.00005 0.00000 -0.01647 -0.01626 1.54543 A18 1.77593 -0.00020 0.00000 0.00451 0.00488 1.78081 A19 1.85026 -0.00016 0.00000 -0.00417 -0.00449 1.84577 A20 1.84692 0.00019 0.00000 0.00462 0.00429 1.85121 A21 1.66390 0.00001 0.00000 -0.01976 -0.01999 1.64391 A22 1.70951 -0.00003 0.00000 -0.00798 -0.00776 1.70175 A23 1.72954 -0.00007 0.00000 0.00318 0.00329 1.73283 A24 2.09088 0.00000 0.00000 0.01530 0.01473 2.10561 A25 2.02691 0.00004 0.00000 -0.00287 -0.00261 2.02430 A26 2.07838 0.00000 0.00000 -0.00155 -0.00157 2.07681 A27 1.96886 0.00002 0.00000 0.00087 -0.00081 1.96806 A28 1.92880 -0.00002 0.00000 -0.00564 -0.00510 1.92369 A29 1.87891 0.00006 0.00000 0.00541 0.00592 1.88482 A30 1.93402 0.00010 0.00000 0.00325 0.00369 1.93771 A31 1.90657 -0.00021 0.00000 -0.00102 -0.00047 1.90610 A32 1.84130 0.00004 0.00000 -0.00301 -0.00326 1.83804 A33 1.96608 0.00002 0.00000 0.00455 0.00293 1.96900 A34 1.93851 -0.00005 0.00000 -0.00169 -0.00129 1.93721 A35 1.90537 -0.00001 0.00000 0.00128 0.00186 1.90723 A36 1.92023 -0.00003 0.00000 -0.00020 0.00034 1.92057 A37 1.89409 0.00002 0.00000 -0.00723 -0.00677 1.88732 A38 1.83432 0.00005 0.00000 0.00302 0.00276 1.83709 A39 1.62299 0.00003 0.00000 0.01589 0.01563 1.63862 A40 1.68835 -0.00005 0.00000 0.01174 0.01193 1.70028 A41 1.74353 0.00005 0.00000 -0.00583 -0.00568 1.73785 A42 2.11768 0.00001 0.00000 -0.00851 -0.00911 2.10856 A43 2.02271 0.00003 0.00000 -0.00144 -0.00113 2.02158 A44 2.07607 -0.00005 0.00000 0.00127 0.00127 2.07734 A45 2.07213 0.00005 0.00000 -0.00343 -0.00375 2.06837 A46 2.09341 -0.00006 0.00000 0.00307 0.00322 2.09663 A47 2.08927 0.00003 0.00000 0.00156 0.00172 2.09099 A48 2.06555 -0.00001 0.00000 0.00390 0.00353 2.06908 A49 2.10042 0.00004 0.00000 -0.00369 -0.00352 2.09690 A50 2.09126 -0.00003 0.00000 -0.00165 -0.00147 2.08979 D1 2.34945 0.00018 0.00000 0.01728 0.01728 2.36673 D2 -1.80749 0.00020 0.00000 0.01151 0.01153 -1.79596 D3 0.27749 0.00012 0.00000 0.01132 0.01138 0.28887 D4 -2.37482 0.00012 0.00000 0.01649 0.01649 -2.35833 D5 1.78847 0.00015 0.00000 0.01064 0.01063 1.79910 D6 -0.29665 0.00003 0.00000 0.01057 0.01052 -0.28612 D7 -0.00216 0.00006 0.00000 -0.00178 -0.00178 -0.00394 D8 2.57266 0.00025 0.00000 0.02183 0.02190 2.59456 D9 -1.80023 0.00006 0.00000 0.02579 0.02596 -1.77427 D10 -2.60697 0.00006 0.00000 0.01410 0.01403 -2.59294 D11 -0.03215 0.00025 0.00000 0.03771 0.03772 0.00556 D12 1.87815 0.00007 0.00000 0.04166 0.04177 1.91992 D13 1.74315 0.00007 0.00000 0.02032 0.02013 1.76327 D14 -1.96522 0.00026 0.00000 0.04393 0.04381 -1.92141 D15 -0.05492 0.00008 0.00000 0.04789 0.04787 -0.00706 D16 0.20322 -0.00009 0.00000 -0.02845 -0.02835 0.17486 D17 -2.46658 -0.00008 0.00000 -0.01600 -0.01593 -2.48251 D18 2.17631 -0.00017 0.00000 -0.02406 -0.02442 2.15189 D19 -1.08716 -0.00003 0.00000 -0.03634 -0.03608 -1.12324 D20 1.04286 -0.00002 0.00000 -0.04067 -0.04073 1.00212 D21 -3.12808 -0.00008 0.00000 -0.03753 -0.03753 3.11757 D22 1.15419 0.00005 0.00000 -0.03032 -0.03002 1.12417 D23 -2.99898 0.00006 0.00000 -0.03464 -0.03467 -3.03365 D24 -0.88674 0.00000 0.00000 -0.03151 -0.03147 -0.91820 D25 -3.09131 0.00020 0.00000 -0.03195 -0.03155 -3.12287 D26 -0.96130 0.00021 0.00000 -0.03628 -0.03620 -0.99750 D27 1.15095 0.00016 0.00000 -0.03314 -0.03300 1.11795 D28 -0.15356 -0.00012 0.00000 -0.02867 -0.02878 -0.18233 D29 2.49059 0.00002 0.00000 -0.00972 -0.00976 2.48083 D30 -2.12974 -0.00003 0.00000 -0.02472 -0.02434 -2.15408 D31 1.16512 -0.00006 0.00000 -0.03055 -0.03082 1.13430 D32 -0.94901 -0.00006 0.00000 -0.04040 -0.04033 -0.98934 D33 -3.06593 -0.00003 0.00000 -0.03743 -0.03743 -3.10337 D34 -1.08647 0.00000 0.00000 -0.02340 -0.02372 -1.11019 D35 3.08258 0.00000 0.00000 -0.03325 -0.03323 3.04935 D36 0.96566 0.00003 0.00000 -0.03029 -0.03033 0.93533 D37 -3.12270 0.00002 0.00000 -0.02616 -0.02658 3.13391 D38 1.04635 0.00002 0.00000 -0.03601 -0.03609 1.01027 D39 -1.07057 0.00005 0.00000 -0.03304 -0.03319 -1.10376 D40 -1.14277 -0.00018 0.00000 -0.06296 -0.06263 -1.20540 D41 1.03312 -0.00005 0.00000 -0.06237 -0.06229 0.97083 D42 3.03567 0.00002 0.00000 -0.06588 -0.06555 2.97012 D43 0.64319 -0.00021 0.00000 -0.08094 -0.08095 0.56224 D44 2.81908 -0.00008 0.00000 -0.08035 -0.08062 2.73846 D45 -1.46155 0.00000 0.00000 -0.08385 -0.08388 -1.54543 D46 -2.93809 -0.00012 0.00000 -0.05560 -0.05545 -2.99354 D47 -0.76221 0.00002 0.00000 -0.05502 -0.05511 -0.81732 D48 1.24034 0.00009 0.00000 -0.05852 -0.05837 1.18197 D49 1.16509 0.00008 0.00000 -0.01226 -0.01246 1.15263 D50 -1.73331 0.00010 0.00000 -0.00541 -0.00565 -1.73896 D51 -0.59496 0.00008 0.00000 0.01207 0.01239 -0.58257 D52 2.78982 0.00010 0.00000 0.01891 0.01920 2.80902 D53 2.99921 -0.00002 0.00000 -0.01385 -0.01377 2.98543 D54 0.10080 -0.00001 0.00000 -0.00701 -0.00697 0.09384 D55 -0.12172 0.00018 0.00000 0.10573 0.10571 -0.01602 D56 2.04138 0.00011 0.00000 0.10757 0.10735 2.14873 D57 -2.22712 0.00014 0.00000 0.11103 0.11107 -2.11604 D58 -2.29475 0.00011 0.00000 0.11001 0.11020 -2.18455 D59 -0.13165 0.00004 0.00000 0.11185 0.11185 -0.01980 D60 1.88304 0.00008 0.00000 0.11531 0.11557 1.99860 D61 1.96713 0.00013 0.00000 0.11241 0.11232 2.07945 D62 -2.15295 0.00006 0.00000 0.11424 0.11397 -2.03898 D63 -0.13826 0.00009 0.00000 0.11770 0.11769 -0.02057 D64 1.28288 -0.00011 0.00000 -0.05753 -0.05781 1.22507 D65 -0.45804 -0.00008 0.00000 -0.08001 -0.08007 -0.53811 D66 3.07208 -0.00004 0.00000 -0.05623 -0.05642 3.01566 D67 -0.89030 -0.00004 0.00000 -0.05849 -0.05852 -0.94882 D68 -2.63121 -0.00001 0.00000 -0.08097 -0.08078 -2.71199 D69 0.89891 0.00003 0.00000 -0.05719 -0.05713 0.84178 D70 -2.88846 -0.00010 0.00000 -0.05798 -0.05825 -2.94671 D71 1.65381 -0.00006 0.00000 -0.08046 -0.08051 1.57330 D72 -1.09926 -0.00002 0.00000 -0.05668 -0.05686 -1.15612 D73 -1.13812 -0.00006 0.00000 -0.01184 -0.01166 -1.14978 D74 1.74912 0.00001 0.00000 -0.00638 -0.00613 1.74299 D75 0.56647 -0.00005 0.00000 0.01271 0.01242 0.57890 D76 -2.82947 0.00002 0.00000 0.01818 0.01795 -2.81152 D77 -2.97517 -0.00007 0.00000 -0.01244 -0.01258 -2.98775 D78 -0.08792 0.00000 0.00000 -0.00698 -0.00705 -0.09498 D79 -0.02331 0.00005 0.00000 0.01979 0.01982 -0.00349 D80 2.87640 0.00005 0.00000 0.01269 0.01274 2.88915 D81 -2.91118 -0.00001 0.00000 0.01411 0.01409 -2.89709 D82 -0.01146 -0.00001 0.00000 0.00701 0.00701 -0.00445 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.193161 0.001800 NO RMS Displacement 0.039988 0.001200 NO Predicted change in Energy=-1.617482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578775 0.001862 0.171689 2 6 0 -0.716103 -0.697004 -0.870411 3 6 0 -0.715788 0.686032 -0.878745 4 1 0 -2.867812 0.012318 1.226404 5 1 0 -0.385318 -1.358340 -1.659434 6 1 0 -0.380534 1.334179 -1.676828 7 1 0 -3.473649 0.000576 -0.475568 8 8 0 -1.778806 1.147193 -0.108956 9 8 0 -1.787789 -1.142259 -0.098081 10 6 0 1.104073 1.366248 0.358970 11 6 0 2.116810 0.781972 -0.603132 12 6 0 2.111968 -0.776906 -0.610735 13 6 0 1.111042 -1.365941 0.361808 14 6 0 0.788274 -0.705462 1.532594 15 6 0 0.782637 0.706233 1.530271 16 1 0 0.960737 2.444269 0.304211 17 1 0 1.955081 1.181381 -1.613287 18 1 0 1.927707 -1.164966 -1.621731 19 1 0 0.978579 -2.445648 0.310527 20 1 0 0.326091 -1.246309 2.354599 21 1 0 0.312175 1.244916 2.348976 22 1 0 3.112542 1.138982 -0.305942 23 1 0 3.110813 -1.144033 -0.337738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245870 0.000000 3 C 2.245490 1.383062 0.000000 4 H 1.093653 3.087009 3.084924 0.000000 5 H 3.164556 1.081361 2.213175 4.045929 0.000000 6 H 3.166125 2.211023 1.081400 4.045075 2.692580 7 H 1.104419 2.871686 2.870227 1.806622 3.575749 8 O 1.424955 2.260579 1.391134 2.063265 3.259369 9 O 1.416844 1.394007 2.258600 2.062464 2.109843 10 C 3.931920 3.013541 2.303590 4.285025 3.703460 11 C 4.822597 3.206899 2.847591 5.365261 3.457941 12 C 4.818894 2.841092 3.195031 5.366206 2.770248 13 C 3.939769 2.303106 3.014445 4.298652 2.514870 14 C 3.699918 2.835076 3.164336 3.738440 3.463035 15 C 3.693369 3.158888 2.837084 3.728221 3.975022 16 H 4.302448 3.749550 2.702132 4.628457 4.486380 17 H 5.013308 3.348943 2.813976 5.717592 3.453952 18 H 4.988609 2.788046 3.311538 5.700428 2.321400 19 H 4.320226 2.706347 3.754020 4.655658 2.631197 20 H 3.842041 3.433452 3.908193 3.613584 4.078126 21 H 3.826665 3.897803 3.433256 3.590514 4.830196 22 H 5.823424 4.283456 3.897355 6.275515 4.505950 23 H 5.826148 3.889584 4.276062 6.287102 3.743760 6 7 8 9 10 6 H 0.000000 7 H 3.576155 0.000000 8 O 2.109112 2.078853 0.000000 9 O 3.256618 2.071399 2.289496 0.000000 10 C 2.519833 4.849438 2.928810 3.855434 0.000000 11 C 2.773893 5.646245 3.943782 4.382195 1.514151 12 C 3.435958 5.641088 4.369447 3.950241 2.559158 13 C 3.697497 4.856744 3.858586 2.943596 2.732199 14 C 3.978271 4.763948 3.566079 3.079935 2.401896 15 C 3.468828 4.757868 3.072865 3.560273 1.382348 16 H 2.637390 5.122838 3.059118 4.536454 1.088886 17 H 2.341471 5.670963 4.025679 4.658780 2.155965 18 H 3.402461 5.643299 4.623073 4.015836 3.317920 19 H 4.481502 5.140456 4.548367 3.085219 3.814268 20 H 4.838454 4.899244 4.028467 3.239592 3.378349 21 H 4.085941 4.884557 3.228495 4.012050 2.145215 22 H 3.757527 6.686004 4.895319 5.409299 2.127840 23 H 4.486001 6.684629 5.404668 4.904461 3.288452 11 12 13 14 15 11 C 0.000000 12 C 1.558904 0.000000 13 C 2.560509 1.514812 0.000000 14 C 2.922121 2.520145 1.382444 0.000000 15 C 2.517372 2.924164 2.401471 1.411708 0.000000 16 H 2.218786 3.540965 3.813609 3.385184 2.134411 17 H 1.098224 2.205586 3.332004 3.849439 3.388561 18 H 2.205418 1.098479 2.154475 3.385147 3.840272 19 H 3.542297 2.217655 1.089010 2.134927 3.385340 20 H 4.008586 3.493265 2.145151 1.087115 2.168034 21 H 3.490840 4.010849 3.376922 2.167285 1.087102 22 H 1.098754 2.182813 3.275138 3.490617 2.997901 23 H 2.183568 1.098635 2.130186 3.014079 3.511887 16 17 18 19 20 16 H 0.000000 17 H 2.502080 0.000000 18 H 4.203672 2.346521 0.000000 19 H 4.889953 4.220184 2.504917 0.000000 20 H 4.269336 4.928630 4.287539 2.458126 0.000000 21 H 2.457670 4.289837 4.917722 4.268446 2.491270 22 H 2.589658 1.746615 2.905738 4.217037 4.531268 23 H 4.232120 2.893145 1.746086 2.580866 3.874766 21 22 23 21 H 0.000000 22 H 3.860293 0.000000 23 H 4.556082 2.283237 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586406 -0.001073 0.213818 2 6 0 0.757088 0.694352 -0.887958 3 6 0 0.756963 -0.688704 -0.891860 4 1 0 2.842493 -0.008130 1.277043 5 1 0 0.451041 1.353136 -1.689007 6 1 0 0.446665 -1.339426 -1.697901 7 1 0 3.500981 -0.001820 -0.405288 8 8 0 1.795496 -1.147340 -0.087898 9 8 0 1.804252 1.142137 -0.084097 10 6 0 -1.100554 -1.365035 0.290821 11 6 0 -2.082843 -0.783900 -0.704190 12 6 0 -2.077689 0.774946 -0.716641 13 6 0 -1.107471 1.367149 0.284673 14 6 0 -0.821314 0.710446 1.467047 15 6 0 -0.815677 -0.701249 1.469430 16 1 0 -0.955638 -2.443219 0.244007 17 1 0 -1.889789 -1.186540 -1.707537 18 1 0 -1.862047 1.159768 -1.722656 19 1 0 -0.973423 2.446692 0.234072 20 1 0 -0.384898 1.253951 2.301291 21 1 0 -0.370939 -1.237278 2.304099 22 1 0 -3.087356 -1.140004 -0.436974 23 1 0 -3.084524 1.142898 -0.476028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505257 0.9980352 0.9269830 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 648.9418182226 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.011909 0.000170 0.003541 Ang= -1.42 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) = -500.490555553 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013010 0.002693984 -0.000052271 2 6 -0.001228657 0.000266354 0.000044033 3 6 0.000849994 -0.000249852 -0.000310186 4 1 -0.000021797 -0.000269962 0.000019195 5 1 -0.000134929 0.000121076 -0.000013761 6 1 0.000026665 0.000119887 0.000121658 7 1 0.000007919 0.000340574 -0.000015133 8 8 -0.001680771 -0.001641875 0.000160871 9 8 0.001868698 -0.001412667 0.000032971 10 6 0.000118936 0.000372185 0.000084445 11 6 0.000174802 -0.000626564 0.000108091 12 6 -0.000197083 0.000428796 -0.000179404 13 6 0.000300698 -0.000300895 0.000042679 14 6 0.000052931 0.000008814 -0.000116876 15 6 -0.000223819 0.000028229 -0.000014473 16 1 0.000067450 0.000031956 0.000027536 17 1 -0.000049520 -0.000148304 -0.000041807 18 1 0.000101875 0.000120962 -0.000044889 19 1 -0.000099001 0.000020412 0.000050975 20 1 -0.000045721 0.000039064 -0.000029331 21 1 0.000014913 0.000023368 0.000000576 22 1 0.000070425 -0.000126841 -0.000007793 23 1 0.000039003 0.000161299 0.000132895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693984 RMS 0.000567938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698317 RMS 0.000230889 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 0.00052 0.00088 0.00296 0.00533 Eigenvalues --- 0.01344 0.01451 0.01500 0.01608 0.02307 Eigenvalues --- 0.02425 0.02540 0.02823 0.03207 0.03545 Eigenvalues --- 0.03646 0.04084 0.04361 0.04671 0.05186 Eigenvalues --- 0.05196 0.05473 0.07199 0.07231 0.07512 Eigenvalues --- 0.07543 0.07941 0.08547 0.09221 0.09623 Eigenvalues --- 0.09861 0.10078 0.10670 0.11026 0.11808 Eigenvalues --- 0.11868 0.12665 0.14571 0.18614 0.18992 Eigenvalues --- 0.23397 0.25506 0.25786 0.25892 0.28668 Eigenvalues --- 0.29390 0.29892 0.30416 0.31518 0.31912 Eigenvalues --- 0.31970 0.32737 0.33965 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.37332 0.38794 0.39097 Eigenvalues --- 0.41533 0.41612 0.43858 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56333 0.56019 -0.17522 0.17412 0.15326 D17 R5 D75 D51 D65 1 -0.15156 -0.12376 -0.11799 0.11775 0.11261 RFO step: Lambda0=1.956366510D-06 Lambda=-7.20283191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00927608 RMS(Int)= 0.00005246 Iteration 2 RMS(Cart)= 0.00006571 RMS(Int)= 0.00001348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.00002 0.00000 -0.00008 -0.00008 2.06663 R2 2.08705 0.00000 0.00000 0.00017 0.00017 2.08722 R3 2.69278 -0.00170 0.00000 -0.01035 -0.01034 2.68243 R4 2.67745 0.00163 0.00000 0.00922 0.00922 2.68667 R5 2.61361 -0.00023 0.00000 0.00038 0.00036 2.61397 R6 2.04348 -0.00010 0.00000 0.00023 0.00023 2.04370 R7 2.63429 -0.00062 0.00000 -0.00206 -0.00206 2.63223 R8 4.35224 0.00014 0.00000 -0.01093 -0.01093 4.34131 R9 2.04355 -0.00001 0.00000 -0.00020 -0.00020 2.04335 R10 2.62886 0.00052 0.00000 0.00271 0.00271 2.63157 R11 4.35315 0.00019 0.00000 0.00343 0.00344 4.35659 R12 2.86133 0.00021 0.00000 0.00070 0.00071 2.86204 R13 2.61226 -0.00003 0.00000 0.00037 0.00037 2.61263 R14 2.05770 0.00002 0.00000 0.00007 0.00007 2.05777 R15 2.94590 -0.00057 0.00000 -0.00192 -0.00192 2.94398 R16 2.07534 -0.00001 0.00000 0.00022 0.00022 2.07556 R17 2.07634 0.00002 0.00000 -0.00002 -0.00002 2.07633 R18 2.86258 0.00008 0.00000 -0.00025 -0.00026 2.86232 R19 2.07582 -0.00002 0.00000 -0.00032 -0.00032 2.07551 R20 2.07612 0.00002 0.00000 0.00011 0.00011 2.07623 R21 2.61244 -0.00005 0.00000 0.00096 0.00097 2.61341 R22 2.05793 -0.00001 0.00000 -0.00013 -0.00013 2.05780 R23 2.66774 0.00001 0.00000 -0.00046 -0.00045 2.66729 R24 2.05435 -0.00002 0.00000 -0.00010 -0.00010 2.05425 R25 2.05433 0.00001 0.00000 0.00002 0.00002 2.05434 A1 1.92950 0.00000 0.00000 0.00020 0.00019 1.92970 A2 1.90776 0.00021 0.00000 0.00536 0.00536 1.91312 A3 1.91653 -0.00018 0.00000 -0.00518 -0.00518 1.91135 A4 1.91813 -0.00025 0.00000 -0.00038 -0.00038 1.91775 A5 1.91753 0.00027 0.00000 0.00063 0.00063 1.91816 A6 1.87354 -0.00006 0.00000 -0.00063 -0.00064 1.87290 A7 2.22320 -0.00012 0.00000 -0.00434 -0.00436 2.21884 A8 1.89960 0.00024 0.00000 0.00231 0.00231 1.90192 A9 1.86867 -0.00003 0.00000 0.00136 0.00135 1.87001 A10 2.03095 -0.00004 0.00000 0.00096 0.00098 2.03192 A11 1.54086 0.00005 0.00000 0.00721 0.00723 1.54810 A12 1.79334 -0.00023 0.00000 -0.00792 -0.00792 1.78542 A13 2.21914 0.00006 0.00000 0.00370 0.00369 2.22283 A14 1.90497 -0.00019 0.00000 -0.00332 -0.00332 1.90165 A15 1.86735 0.00006 0.00000 -0.00066 -0.00069 1.86666 A16 2.03375 0.00007 0.00000 -0.00085 -0.00085 2.03290 A17 1.54543 -0.00003 0.00000 -0.00288 -0.00287 1.54256 A18 1.78081 0.00012 0.00000 0.00531 0.00534 1.78615 A19 1.84577 0.00034 0.00000 0.00273 0.00271 1.84847 A20 1.85121 -0.00033 0.00000 -0.00403 -0.00406 1.84715 A21 1.64391 0.00009 0.00000 -0.00265 -0.00265 1.64126 A22 1.70175 -0.00015 0.00000 -0.00410 -0.00409 1.69766 A23 1.73283 0.00007 0.00000 0.00323 0.00323 1.73605 A24 2.10561 -0.00010 0.00000 0.00149 0.00146 2.10707 A25 2.02430 0.00011 0.00000 -0.00054 -0.00052 2.02378 A26 2.07681 -0.00001 0.00000 0.00056 0.00057 2.07738 A27 1.96806 0.00009 0.00000 0.00115 0.00108 1.96913 A28 1.92369 0.00005 0.00000 -0.00135 -0.00132 1.92237 A29 1.88482 0.00003 0.00000 0.00160 0.00161 1.88644 A30 1.93771 -0.00015 0.00000 -0.00093 -0.00091 1.93680 A31 1.90610 -0.00008 0.00000 -0.00024 -0.00023 1.90587 A32 1.83804 0.00006 0.00000 -0.00024 -0.00025 1.83780 A33 1.96900 0.00009 0.00000 0.00003 -0.00004 1.96896 A34 1.93721 -0.00012 0.00000 -0.00063 -0.00061 1.93661 A35 1.90723 -0.00011 0.00000 -0.00128 -0.00127 1.90597 A36 1.92057 0.00009 0.00000 0.00226 0.00228 1.92285 A37 1.88732 -0.00001 0.00000 -0.00163 -0.00161 1.88571 A38 1.83709 0.00006 0.00000 0.00127 0.00126 1.83834 A39 1.63862 0.00014 0.00000 0.00678 0.00677 1.64538 A40 1.70028 -0.00014 0.00000 0.00068 0.00070 1.70097 A41 1.73785 -0.00002 0.00000 -0.00181 -0.00181 1.73603 A42 2.10856 -0.00008 0.00000 -0.00333 -0.00336 2.10520 A43 2.02158 0.00008 0.00000 0.00179 0.00180 2.02338 A44 2.07734 0.00001 0.00000 -0.00078 -0.00078 2.07656 A45 2.06837 0.00005 0.00000 0.00009 0.00008 2.06845 A46 2.09663 0.00000 0.00000 0.00026 0.00027 2.09690 A47 2.09099 -0.00004 0.00000 -0.00072 -0.00071 2.09028 A48 2.06908 -0.00003 0.00000 0.00022 0.00021 2.06929 A49 2.09690 -0.00001 0.00000 -0.00042 -0.00041 2.09649 A50 2.08979 0.00004 0.00000 0.00049 0.00049 2.09028 D1 2.36673 -0.00019 0.00000 0.00430 0.00430 2.37103 D2 -1.79596 -0.00021 0.00000 0.00773 0.00774 -1.78822 D3 0.28887 -0.00006 0.00000 0.00789 0.00790 0.29678 D4 -2.35833 -0.00021 0.00000 -0.01236 -0.01236 -2.37069 D5 1.79910 -0.00027 0.00000 -0.00965 -0.00965 1.78945 D6 -0.28612 -0.00008 0.00000 -0.00917 -0.00917 -0.29529 D7 -0.00394 0.00000 0.00000 -0.00310 -0.00309 -0.00704 D8 2.59456 -0.00012 0.00000 -0.00470 -0.00470 2.58985 D9 -1.77427 -0.00004 0.00000 -0.00041 -0.00039 -1.77466 D10 -2.59294 -0.00017 0.00000 -0.00171 -0.00172 -2.59466 D11 0.00556 -0.00029 0.00000 -0.00332 -0.00334 0.00223 D12 1.91992 -0.00021 0.00000 0.00098 0.00098 1.92090 D13 1.76327 0.00000 0.00000 0.00570 0.00569 1.76896 D14 -1.92141 -0.00012 0.00000 0.00409 0.00408 -1.91733 D15 -0.00706 -0.00004 0.00000 0.00839 0.00840 0.00134 D16 0.17486 0.00012 0.00000 0.00706 0.00705 0.18191 D17 -2.48251 0.00001 0.00000 0.01023 0.01022 -2.47228 D18 2.15189 0.00007 0.00000 0.00579 0.00576 2.15765 D19 -1.12324 0.00016 0.00000 -0.00501 -0.00499 -1.12824 D20 1.00212 0.00008 0.00000 -0.00698 -0.00698 0.99514 D21 3.11757 0.00005 0.00000 -0.00807 -0.00807 3.10950 D22 1.12417 0.00005 0.00000 -0.00669 -0.00666 1.11751 D23 -3.03365 -0.00003 0.00000 -0.00866 -0.00864 -3.04230 D24 -0.91820 -0.00006 0.00000 -0.00975 -0.00973 -0.92794 D25 -3.12287 0.00000 0.00000 -0.00462 -0.00461 -3.12747 D26 -0.99750 -0.00008 0.00000 -0.00659 -0.00659 -1.00409 D27 1.11795 -0.00011 0.00000 -0.00768 -0.00768 1.11027 D28 -0.18233 0.00008 0.00000 -0.00344 -0.00346 -0.18579 D29 2.48083 -0.00001 0.00000 -0.00315 -0.00316 2.47767 D30 -2.15408 0.00003 0.00000 -0.00392 -0.00391 -2.15799 D31 1.13430 -0.00013 0.00000 -0.00765 -0.00767 1.12663 D32 -0.98934 -0.00002 0.00000 -0.00796 -0.00796 -0.99731 D33 -3.10337 0.00002 0.00000 -0.00826 -0.00826 -3.11163 D34 -1.11019 -0.00020 0.00000 -0.01039 -0.01040 -1.12059 D35 3.04935 -0.00009 0.00000 -0.01070 -0.01070 3.03865 D36 0.93533 -0.00005 0.00000 -0.01099 -0.01099 0.92434 D37 3.13391 -0.00027 0.00000 -0.00929 -0.00930 3.12461 D38 1.01027 -0.00016 0.00000 -0.00960 -0.00959 1.00067 D39 -1.10376 -0.00012 0.00000 -0.00989 -0.00989 -1.11365 D40 -1.20540 0.00014 0.00000 -0.01057 -0.01057 -1.21597 D41 0.97083 0.00005 0.00000 -0.01197 -0.01197 0.95885 D42 2.97012 0.00016 0.00000 -0.01207 -0.01207 2.95805 D43 0.56224 -0.00001 0.00000 -0.01675 -0.01676 0.54549 D44 2.73846 -0.00010 0.00000 -0.01815 -0.01816 2.72031 D45 -1.54543 0.00002 0.00000 -0.01826 -0.01825 -1.56368 D46 -2.99354 0.00000 0.00000 -0.01274 -0.01274 -3.00629 D47 -0.81732 -0.00009 0.00000 -0.01414 -0.01415 -0.83147 D48 1.18197 0.00002 0.00000 -0.01425 -0.01424 1.16773 D49 1.15263 0.00005 0.00000 -0.00140 -0.00141 1.15123 D50 -1.73896 0.00001 0.00000 -0.00277 -0.00278 -1.74174 D51 -0.58257 0.00007 0.00000 0.00394 0.00395 -0.57862 D52 2.80902 0.00002 0.00000 0.00258 0.00258 2.81160 D53 2.98543 0.00003 0.00000 0.00006 0.00006 2.98549 D54 0.09384 -0.00001 0.00000 -0.00131 -0.00131 0.09253 D55 -0.01602 -0.00003 0.00000 0.02213 0.02213 0.00611 D56 2.14873 0.00007 0.00000 0.02464 0.02464 2.17337 D57 -2.11604 0.00000 0.00000 0.02506 0.02507 -2.09097 D58 -2.18455 -0.00004 0.00000 0.02375 0.02376 -2.16079 D59 -0.01980 0.00005 0.00000 0.02627 0.02627 0.00646 D60 1.99860 -0.00002 0.00000 0.02669 0.02670 2.02530 D61 2.07945 0.00002 0.00000 0.02471 0.02471 2.10417 D62 -2.03898 0.00011 0.00000 0.02723 0.02722 -2.01176 D63 -0.02057 0.00005 0.00000 0.02765 0.02765 0.00708 D64 1.22507 -0.00005 0.00000 -0.01344 -0.01345 1.21162 D65 -0.53811 0.00004 0.00000 -0.01784 -0.01783 -0.55593 D66 3.01566 0.00001 0.00000 -0.01169 -0.01169 3.00397 D67 -0.94882 -0.00003 0.00000 -0.01436 -0.01436 -0.96318 D68 -2.71199 0.00007 0.00000 -0.01876 -0.01874 -2.73073 D69 0.84178 0.00003 0.00000 -0.01261 -0.01261 0.82917 D70 -2.94671 -0.00014 0.00000 -0.01615 -0.01617 -2.96288 D71 1.57330 -0.00004 0.00000 -0.02055 -0.02055 1.55275 D72 -1.15612 -0.00008 0.00000 -0.01441 -0.01441 -1.17053 D73 -1.14978 -0.00009 0.00000 -0.00277 -0.00276 -1.15254 D74 1.74299 -0.00009 0.00000 -0.00450 -0.00449 1.73850 D75 0.57890 -0.00003 0.00000 0.00494 0.00493 0.58382 D76 -2.81152 -0.00003 0.00000 0.00321 0.00320 -2.80832 D77 -2.98775 0.00002 0.00000 -0.00083 -0.00082 -2.98857 D78 -0.09498 0.00002 0.00000 -0.00256 -0.00255 -0.09753 D79 -0.00349 -0.00002 0.00000 0.00217 0.00217 -0.00133 D80 2.88915 0.00002 0.00000 0.00340 0.00340 2.89254 D81 -2.89709 -0.00002 0.00000 0.00375 0.00375 -2.89334 D82 -0.00445 0.00002 0.00000 0.00498 0.00498 0.00053 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.043854 0.001800 NO RMS Displacement 0.009278 0.001200 NO Predicted change in Energy=-3.551298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578681 -0.001432 0.172725 2 6 0 -0.714854 -0.692413 -0.871731 3 6 0 -0.717329 0.690839 -0.873237 4 1 0 -2.873616 -0.002381 1.225816 5 1 0 -0.386400 -1.345508 -1.668715 6 1 0 -0.386679 1.346703 -1.666778 7 1 0 -3.469870 -0.001731 -0.479747 8 8 0 -1.782568 1.142152 -0.098107 9 8 0 -1.780364 -1.146319 -0.097863 10 6 0 1.109943 1.367629 0.358810 11 6 0 2.115116 0.778484 -0.608828 12 6 0 2.115707 -0.779399 -0.605510 13 6 0 1.104899 -1.365007 0.358634 14 6 0 0.783812 -0.703906 1.530136 15 6 0 0.785740 0.707560 1.529551 16 1 0 0.972552 2.446515 0.305120 17 1 0 1.940425 1.169351 -1.620292 18 1 0 1.947844 -1.174492 -1.616454 19 1 0 0.967161 -2.443965 0.306969 20 1 0 0.316041 -1.242582 2.350333 21 1 0 0.319854 1.248217 2.349584 22 1 0 3.113231 1.140772 -0.326422 23 1 0 3.111989 -1.139796 -0.314532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245483 0.000000 3 C 2.244528 1.383255 0.000000 4 H 1.093613 3.088058 3.088066 0.000000 5 H 3.162838 1.081481 2.211111 4.045806 0.000000 6 H 3.163244 2.213096 1.081293 4.046231 2.692212 7 H 1.104508 2.867195 2.865479 1.806783 3.567517 8 O 1.419482 2.259233 1.392567 2.062307 3.256463 9 O 1.421722 1.392916 2.259734 2.062988 2.109595 10 C 3.938896 3.014612 2.305408 4.300856 3.702839 11 C 4.821911 3.200216 2.846110 5.372440 3.448519 12 C 4.821635 2.844383 3.203026 5.371299 2.776945 13 C 3.932260 2.297321 3.010735 4.293872 2.516843 14 C 3.693562 2.831095 3.158313 3.736512 3.466078 15 C 3.696347 3.158775 2.834235 3.739941 3.977173 16 H 4.315232 3.753023 2.706773 4.651643 4.485779 17 H 5.000796 3.328215 2.801914 5.713867 3.426510 18 H 5.006662 2.806594 3.336912 5.718288 2.341083 19 H 4.307783 2.699342 3.749319 4.642971 2.634780 20 H 3.829080 3.427408 3.898381 3.602297 4.081270 21 H 3.834299 3.900453 3.431180 3.609030 4.834556 22 H 5.826804 4.279271 3.895464 6.289561 4.497861 23 H 5.823833 3.892987 4.281012 6.284413 3.756974 6 7 8 9 10 6 H 0.000000 7 H 3.568388 0.000000 8 O 2.109758 2.073911 0.000000 9 O 3.258683 2.076138 2.288472 0.000000 10 C 2.518595 4.853145 2.937044 3.857766 0.000000 11 C 2.775087 5.640698 3.947788 4.375011 1.514526 12 C 3.450875 5.640857 4.375656 3.946101 2.559533 13 C 3.698712 4.846640 3.851224 2.929328 2.732641 14 C 3.974331 4.756731 3.556038 3.069383 2.402004 15 C 3.464042 4.759264 3.071538 3.559528 1.382546 16 H 2.635427 5.132742 3.074840 4.544161 1.088923 17 H 2.334315 5.651864 4.022246 4.639439 2.155426 18 H 3.436416 5.658542 4.646309 4.025723 3.326579 19 H 4.483050 5.125493 4.537106 3.065399 3.814620 20 H 4.830673 4.886941 4.010732 3.224569 3.377817 21 H 4.079222 4.891778 3.228408 4.016804 2.145152 22 H 3.753442 6.683266 4.901120 5.406505 2.129359 23 H 4.500215 6.681569 5.404703 4.897153 3.278531 11 12 13 14 15 11 C 0.000000 12 C 1.557887 0.000000 13 C 2.559506 1.514675 0.000000 14 C 2.923186 2.518060 1.382957 0.000000 15 C 2.518915 2.922045 2.401759 1.411468 0.000000 16 H 2.218801 3.541549 3.814194 3.385475 2.134969 17 H 1.098341 2.204118 3.322231 3.843441 3.386452 18 H 2.203953 1.098310 2.155881 3.387839 3.845771 19 H 3.541280 2.218683 1.088941 2.134844 3.385223 20 H 4.009740 3.491467 2.145729 1.087062 2.167338 21 H 3.492250 4.008602 3.377739 2.167380 1.087112 22 H 1.098744 2.181743 3.283538 3.503689 3.008242 23 H 2.181781 1.098696 2.128915 3.002201 3.496398 16 17 18 19 20 16 H 0.000000 17 H 2.505022 0.000000 18 H 4.213707 2.343858 0.000000 19 H 4.890484 4.209232 2.504568 0.000000 20 H 4.268880 4.921576 4.289851 2.458174 0.000000 21 H 2.458000 4.288634 4.924360 4.268898 2.490802 22 H 2.585791 1.746536 2.895299 4.225771 4.546390 23 H 4.221704 2.899954 1.746837 2.586002 3.863858 21 22 23 21 H 0.000000 22 H 3.869820 0.000000 23 H 4.538297 2.280600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586982 -0.001843 0.209740 2 6 0 0.755483 0.692338 -0.888404 3 6 0 0.756491 -0.690914 -0.891347 4 1 0 2.850770 -0.002341 1.271062 5 1 0 0.451360 1.346646 -1.694003 6 1 0 0.448642 -1.345565 -1.694999 7 1 0 3.497002 -0.001854 -0.416199 8 8 0 1.797942 -1.144244 -0.085671 9 8 0 1.798232 1.144227 -0.082993 10 6 0 -1.107016 -1.366955 0.285605 11 6 0 -2.082607 -0.775655 -0.710575 12 6 0 -2.081595 0.782223 -0.705574 13 6 0 -1.098985 1.365673 0.288562 14 6 0 -0.813266 0.702971 1.468290 15 6 0 -0.816718 -0.708491 1.466107 16 1 0 -0.969282 -2.445936 0.234807 17 1 0 -1.878626 -1.165647 -1.716881 18 1 0 -1.883595 1.178198 -1.710704 19 1 0 -0.958607 2.444530 0.242155 20 1 0 -0.369269 1.240251 2.302497 21 1 0 -0.375779 -1.250539 2.298916 22 1 0 -3.089002 -1.137121 -0.458086 23 1 0 -3.085621 1.143431 -0.443674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526640 0.9987879 0.9273300 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 649.0960523475 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001866 -0.000509 0.000371 Ang= -0.23 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) = -500.490583780 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000027943 -0.000811054 -0.000019127 2 6 -0.000028351 -0.000078923 -0.000216998 3 6 -0.000017381 -0.000004304 0.000163872 4 1 0.000003274 0.000056845 0.000007155 5 1 0.000053794 -0.000045566 0.000049605 6 1 -0.000083766 -0.000037500 -0.000043047 7 1 0.000015129 -0.000111342 -0.000005925 8 8 0.000352487 0.000507050 0.000016578 9 8 -0.000296944 0.000520471 0.000073766 10 6 -0.000052493 0.000036847 -0.000079021 11 6 0.000032949 -0.000072084 -0.000019446 12 6 -0.000035976 0.000111907 -0.000029074 13 6 0.000115895 -0.000066463 0.000129076 14 6 -0.000062465 -0.000005955 -0.000084145 15 6 0.000005226 0.000003044 0.000027037 16 1 0.000038637 0.000004666 0.000039060 17 1 0.000014167 -0.000017339 -0.000016387 18 1 -0.000003109 0.000020519 -0.000004441 19 1 -0.000036450 0.000004363 -0.000024204 20 1 -0.000003163 -0.000005188 0.000000878 21 1 0.000000429 -0.000008688 -0.000003942 22 1 0.000002949 -0.000034844 0.000024440 23 1 0.000013107 0.000033535 0.000014290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811054 RMS 0.000152641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514971 RMS 0.000064909 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 -0.00025 0.00299 0.00479 0.00546 Eigenvalues --- 0.01344 0.01459 0.01502 0.01622 0.02307 Eigenvalues --- 0.02427 0.02545 0.02874 0.03161 0.03546 Eigenvalues --- 0.03649 0.04083 0.04361 0.04697 0.05171 Eigenvalues --- 0.05200 0.05472 0.07006 0.07234 0.07496 Eigenvalues --- 0.07513 0.07951 0.08547 0.09141 0.09633 Eigenvalues --- 0.09968 0.10315 0.10667 0.11084 0.11811 Eigenvalues --- 0.11868 0.12666 0.14572 0.18628 0.18986 Eigenvalues --- 0.23691 0.25485 0.25805 0.25893 0.28669 Eigenvalues --- 0.29404 0.29892 0.30416 0.31518 0.31914 Eigenvalues --- 0.31944 0.32774 0.33993 0.35272 0.35274 Eigenvalues --- 0.35973 0.36065 0.37722 0.38795 0.39198 Eigenvalues --- 0.41538 0.41605 0.43858 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56931 0.56134 -0.17024 0.16941 -0.15507 D29 R5 D75 D51 D9 1 0.15417 -0.12222 -0.11723 0.11634 0.11459 RFO step: Lambda0=1.862827000D-09 Lambda=-2.51107292D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06067971 RMS(Int)= 0.00223204 Iteration 2 RMS(Cart)= 0.00278138 RMS(Int)= 0.00064024 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00064024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06663 0.00000 0.00000 -0.00050 -0.00050 2.06612 R2 2.08722 -0.00001 0.00000 0.00070 0.00070 2.08792 R3 2.68243 0.00051 0.00000 0.01852 0.01869 2.70113 R4 2.68667 -0.00049 0.00000 -0.02026 -0.01994 2.66672 R5 2.61397 0.00003 0.00000 -0.00055 -0.00104 2.61294 R6 2.04370 0.00001 0.00000 0.00141 0.00141 2.04511 R7 2.63223 0.00001 0.00000 0.00954 0.00950 2.64173 R8 4.34131 0.00001 0.00000 -0.08386 -0.08387 4.25744 R9 2.04335 -0.00002 0.00000 -0.00123 -0.00123 2.04212 R10 2.63157 -0.00002 0.00000 -0.00879 -0.00895 2.62262 R11 4.35659 0.00000 0.00000 0.08030 0.08021 4.43680 R12 2.86204 0.00004 0.00000 -0.00159 -0.00174 2.86030 R13 2.61263 0.00001 0.00000 -0.00307 -0.00280 2.60984 R14 2.05777 0.00000 0.00000 0.00014 0.00014 2.05791 R15 2.94398 -0.00010 0.00000 -0.00026 -0.00062 2.94336 R16 2.07556 0.00001 0.00000 0.00148 0.00148 2.07704 R17 2.07633 0.00000 0.00000 -0.00006 -0.00006 2.07626 R18 2.86232 0.00003 0.00000 0.00114 0.00102 2.86334 R19 2.07551 0.00000 0.00000 -0.00154 -0.00154 2.07396 R20 2.07623 0.00001 0.00000 0.00001 0.00001 2.07625 R21 2.61341 -0.00005 0.00000 0.00192 0.00216 2.61557 R22 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 R23 2.66729 0.00000 0.00000 0.00060 0.00114 2.66843 R24 2.05425 0.00001 0.00000 -0.00030 -0.00030 2.05395 R25 2.05434 -0.00001 0.00000 0.00013 0.00013 2.05447 A1 1.92970 0.00001 0.00000 0.00022 0.00019 1.92989 A2 1.91312 -0.00006 0.00000 -0.01256 -0.01256 1.90056 A3 1.91135 0.00005 0.00000 0.00903 0.00902 1.92036 A4 1.91775 0.00010 0.00000 0.00281 0.00291 1.92067 A5 1.91816 -0.00010 0.00000 0.00245 0.00253 1.92069 A6 1.87290 0.00001 0.00000 -0.00205 -0.00223 1.87067 A7 2.21884 0.00004 0.00000 -0.00799 -0.00872 2.21012 A8 1.90192 -0.00004 0.00000 -0.00703 -0.00705 1.89487 A9 1.87001 0.00000 0.00000 0.02026 0.01896 1.88898 A10 2.03192 0.00001 0.00000 -0.00309 -0.00301 2.02892 A11 1.54810 -0.00001 0.00000 0.03400 0.03451 1.58261 A12 1.78542 -0.00001 0.00000 -0.02543 -0.02453 1.76089 A13 2.22283 -0.00005 0.00000 0.00946 0.00860 2.23144 A14 1.90165 0.00004 0.00000 0.00523 0.00505 1.90670 A15 1.86666 0.00000 0.00000 -0.02000 -0.02113 1.84553 A16 2.03290 0.00000 0.00000 0.00934 0.00924 2.04214 A17 1.54256 0.00004 0.00000 -0.03146 -0.03088 1.51168 A18 1.78615 -0.00003 0.00000 0.00996 0.01063 1.79678 A19 1.84847 -0.00016 0.00000 -0.01106 -0.01179 1.83669 A20 1.84715 0.00014 0.00000 0.00285 0.00235 1.84951 A21 1.64126 0.00004 0.00000 -0.02984 -0.03016 1.61110 A22 1.69766 -0.00004 0.00000 -0.02534 -0.02487 1.67279 A23 1.73605 0.00002 0.00000 0.01536 0.01560 1.75165 A24 2.10707 -0.00002 0.00000 0.01869 0.01699 2.12406 A25 2.02378 0.00001 0.00000 -0.00184 -0.00125 2.02253 A26 2.07738 0.00000 0.00000 -0.00012 0.00002 2.07740 A27 1.96913 0.00000 0.00000 -0.00127 -0.00484 1.96430 A28 1.92237 0.00002 0.00000 -0.00595 -0.00484 1.91753 A29 1.88644 0.00001 0.00000 0.00997 0.01107 1.89751 A30 1.93680 -0.00001 0.00000 0.00204 0.00292 1.93972 A31 1.90587 -0.00002 0.00000 0.00026 0.00149 1.90736 A32 1.83780 0.00001 0.00000 -0.00497 -0.00551 1.83229 A33 1.96896 0.00003 0.00000 0.00092 -0.00279 1.96617 A34 1.93661 -0.00002 0.00000 -0.00161 -0.00059 1.93602 A35 1.90597 -0.00003 0.00000 -0.00110 0.00003 1.90600 A36 1.92285 0.00001 0.00000 0.00683 0.00809 1.93094 A37 1.88571 0.00000 0.00000 -0.01043 -0.00940 1.87631 A38 1.83834 0.00002 0.00000 0.00533 0.00478 1.84312 A39 1.64538 0.00002 0.00000 0.03581 0.03563 1.68101 A40 1.70097 -0.00003 0.00000 0.01956 0.02004 1.72102 A41 1.73603 -0.00001 0.00000 -0.01511 -0.01498 1.72105 A42 2.10520 -0.00001 0.00000 -0.01926 -0.02090 2.08430 A43 2.02338 0.00002 0.00000 0.00309 0.00363 2.02701 A44 2.07656 0.00000 0.00000 -0.00095 -0.00083 2.07573 A45 2.06845 0.00002 0.00000 -0.00628 -0.00700 2.06145 A46 2.09690 -0.00001 0.00000 0.00500 0.00533 2.10223 A47 2.09028 0.00000 0.00000 0.00070 0.00110 2.09138 A48 2.06929 0.00000 0.00000 0.00625 0.00556 2.07485 A49 2.09649 0.00001 0.00000 -0.00458 -0.00426 2.09223 A50 2.09028 0.00000 0.00000 -0.00068 -0.00031 2.08997 D1 2.37103 0.00003 0.00000 0.04769 0.04769 2.41872 D2 -1.78822 0.00006 0.00000 0.04168 0.04173 -1.74649 D3 0.29678 0.00000 0.00000 0.04500 0.04510 0.34187 D4 -2.37069 0.00002 0.00000 -0.01050 -0.01048 -2.38117 D5 1.78945 0.00004 0.00000 -0.01816 -0.01824 1.77121 D6 -0.29529 -0.00002 0.00000 -0.02171 -0.02185 -0.31714 D7 -0.00704 0.00005 0.00000 -0.04517 -0.04511 -0.05215 D8 2.58985 0.00004 0.00000 0.00515 0.00561 2.59546 D9 -1.77466 0.00003 0.00000 0.00941 0.00995 -1.76471 D10 -2.59466 0.00002 0.00000 -0.00916 -0.00940 -2.60406 D11 0.00223 0.00001 0.00000 0.04115 0.04132 0.04354 D12 1.92090 0.00000 0.00000 0.04542 0.04566 1.96656 D13 1.76896 0.00005 0.00000 0.01360 0.01310 1.78206 D14 -1.91733 0.00004 0.00000 0.06391 0.06382 -1.85351 D15 0.00134 0.00002 0.00000 0.06818 0.06816 0.06950 D16 0.18191 0.00004 0.00000 -0.01025 -0.01002 0.17189 D17 -2.47228 0.00000 0.00000 0.02300 0.02338 -2.44891 D18 2.15765 0.00002 0.00000 -0.00204 -0.00267 2.15498 D19 -1.12824 0.00001 0.00000 -0.04733 -0.04725 -1.17549 D20 0.99514 -0.00001 0.00000 -0.05656 -0.05695 0.93819 D21 3.10950 -0.00002 0.00000 -0.05602 -0.05629 3.05322 D22 1.11751 0.00004 0.00000 -0.03864 -0.03792 1.07959 D23 -3.04230 0.00003 0.00000 -0.04787 -0.04762 -3.08991 D24 -0.92794 0.00001 0.00000 -0.04734 -0.04695 -0.97489 D25 -3.12747 0.00005 0.00000 -0.03605 -0.03556 3.12015 D26 -1.00409 0.00004 0.00000 -0.04528 -0.04525 -1.04935 D27 1.11027 0.00003 0.00000 -0.04475 -0.04459 1.06567 D28 -0.18579 0.00003 0.00000 -0.05135 -0.05141 -0.23720 D29 2.47767 0.00000 0.00000 -0.00698 -0.00694 2.47073 D30 -2.15799 0.00003 0.00000 -0.03550 -0.03453 -2.19251 D31 1.12663 -0.00004 0.00000 -0.04972 -0.04983 1.07680 D32 -0.99731 -0.00003 0.00000 -0.05894 -0.05856 -1.05587 D33 -3.11163 -0.00002 0.00000 -0.05576 -0.05552 3.11604 D34 -1.12059 -0.00001 0.00000 -0.04405 -0.04465 -1.16525 D35 3.03865 0.00001 0.00000 -0.05327 -0.05338 2.98527 D36 0.92434 0.00002 0.00000 -0.05009 -0.05034 0.87399 D37 3.12461 -0.00001 0.00000 -0.04716 -0.04775 3.07686 D38 1.00067 0.00000 0.00000 -0.05638 -0.05648 0.94419 D39 -1.11365 0.00001 0.00000 -0.05320 -0.05344 -1.16709 D40 -1.21597 0.00002 0.00000 -0.08060 -0.07991 -1.29587 D41 0.95885 0.00002 0.00000 -0.08341 -0.08329 0.87556 D42 2.95805 0.00004 0.00000 -0.08695 -0.08631 2.87175 D43 0.54549 -0.00001 0.00000 -0.12544 -0.12538 0.42011 D44 2.72031 -0.00001 0.00000 -0.12826 -0.12876 2.59155 D45 -1.56368 0.00002 0.00000 -0.13179 -0.13178 -1.69545 D46 -3.00629 -0.00002 0.00000 -0.08222 -0.08184 -3.08813 D47 -0.83147 -0.00003 0.00000 -0.08504 -0.08522 -0.91669 D48 1.16773 0.00000 0.00000 -0.08858 -0.08824 1.07949 D49 1.15123 0.00002 0.00000 -0.01702 -0.01737 1.13386 D50 -1.74174 0.00002 0.00000 -0.02137 -0.02187 -1.76361 D51 -0.57862 0.00000 0.00000 0.02991 0.03063 -0.54799 D52 2.81160 0.00000 0.00000 0.02557 0.02613 2.83774 D53 2.98549 0.00002 0.00000 -0.01440 -0.01411 2.97138 D54 0.09253 0.00001 0.00000 -0.01874 -0.01861 0.07392 D55 0.00611 -0.00001 0.00000 0.16024 0.16008 0.16619 D56 2.17337 0.00001 0.00000 0.16869 0.16820 2.34157 D57 -2.09097 0.00000 0.00000 0.17358 0.17369 -1.91729 D58 -2.16079 -0.00002 0.00000 0.16748 0.16782 -1.99297 D59 0.00646 0.00000 0.00000 0.17593 0.17594 0.18241 D60 2.02530 -0.00001 0.00000 0.18082 0.18143 2.20673 D61 2.10417 -0.00001 0.00000 0.17220 0.17196 2.27613 D62 -2.01176 0.00000 0.00000 0.18064 0.18008 -1.83168 D63 0.00708 -0.00001 0.00000 0.18553 0.18557 0.19264 D64 1.21162 -0.00001 0.00000 -0.08397 -0.08455 1.12707 D65 -0.55593 0.00002 0.00000 -0.12542 -0.12529 -0.68123 D66 3.00397 -0.00001 0.00000 -0.08198 -0.08217 2.92180 D67 -0.96318 -0.00001 0.00000 -0.08775 -0.08791 -1.05109 D68 -2.73073 0.00002 0.00000 -0.12921 -0.12865 -2.85939 D69 0.82917 -0.00001 0.00000 -0.08576 -0.08553 0.74364 D70 -2.96288 -0.00003 0.00000 -0.09191 -0.09260 -3.05548 D71 1.55275 0.00000 0.00000 -0.13336 -0.13334 1.41941 D72 -1.17053 -0.00003 0.00000 -0.08992 -0.09021 -1.26075 D73 -1.15254 -0.00003 0.00000 -0.02037 -0.02010 -1.17264 D74 1.73850 -0.00001 0.00000 -0.02291 -0.02251 1.71599 D75 0.58382 -0.00003 0.00000 0.02977 0.02906 0.61288 D76 -2.80832 -0.00001 0.00000 0.02723 0.02664 -2.78168 D77 -2.98857 0.00000 0.00000 -0.01422 -0.01441 -3.00299 D78 -0.09753 0.00002 0.00000 -0.01676 -0.01683 -0.11436 D79 -0.00133 0.00001 0.00000 0.01614 0.01611 0.01478 D80 2.89254 0.00002 0.00000 0.01990 0.02002 2.91256 D81 -2.89334 0.00000 0.00000 0.01804 0.01787 -2.87547 D82 0.00053 0.00000 0.00000 0.02179 0.02179 0.02231 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.287321 0.001800 NO RMS Displacement 0.060664 0.001200 NO Predicted change in Energy=-7.840998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577980 -0.050826 0.169880 2 6 0 -0.697286 -0.660939 -0.889302 3 6 0 -0.738467 0.720491 -0.846478 4 1 0 -2.891904 -0.093484 1.216320 5 1 0 -0.370250 -1.271726 -1.720683 6 1 0 -0.414644 1.417418 -1.606232 7 1 0 -3.457322 -0.030647 -0.498783 8 8 0 -1.784962 1.121808 -0.028023 9 8 0 -1.763113 -1.161626 -0.135924 10 6 0 1.160681 1.376996 0.367875 11 6 0 2.098594 0.762188 -0.648652 12 6 0 2.131377 -0.792888 -0.567109 13 6 0 1.057185 -1.352306 0.343408 14 6 0 0.754397 -0.693518 1.522414 15 6 0 0.818424 0.717069 1.531790 16 1 0 1.056283 2.460102 0.324308 17 1 0 1.828260 1.100508 -1.658865 18 1 0 2.061730 -1.239403 -1.567242 19 1 0 0.887034 -2.426017 0.281281 20 1 0 0.255845 -1.217460 2.333766 21 1 0 0.386640 1.271142 2.361564 22 1 0 3.110141 1.155857 -0.478466 23 1 0 3.103288 -1.113445 -0.167385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243014 0.000000 3 C 2.238687 1.382707 0.000000 4 H 1.093346 3.093864 3.091113 0.000000 5 H 3.152602 1.082224 2.206524 4.046354 0.000000 6 H 3.160749 2.216628 1.080645 4.048017 2.691944 7 H 1.104880 2.857896 2.842055 1.806993 3.544479 8 O 1.429375 2.258988 1.387832 2.061708 3.255075 9 O 1.411170 1.397945 2.257687 2.060015 2.112735 10 C 4.006927 3.030794 2.347853 4.393815 3.704262 11 C 4.816776 3.146450 2.844256 5.395865 3.373611 12 C 4.824090 2.850009 3.256434 5.376163 2.796096 13 C 3.865021 2.252939 2.989429 4.235789 2.510884 14 C 3.653373 2.815106 3.136832 3.707997 3.480925 15 C 3.738986 3.171429 2.842547 3.810911 3.993348 16 H 4.420008 3.780046 2.760093 4.785882 4.488154 17 H 4.907629 3.173847 2.718910 5.654401 3.234928 18 H 5.094822 2.899378 3.493106 5.796536 2.437029 19 H 4.202411 2.644964 3.716800 4.538213 2.630781 20 H 3.751533 3.406808 3.854642 3.524249 4.102864 21 H 3.916637 3.933950 3.443924 3.731305 4.868655 22 H 5.850740 4.238636 3.890599 6.360636 4.421468 23 H 5.789621 3.894906 4.310867 6.236769 3.808314 6 7 8 9 10 6 H 0.000000 7 H 3.547003 0.000000 8 O 2.110901 2.084839 0.000000 9 O 3.260619 2.069088 2.286086 0.000000 10 C 2.525941 4.904947 2.983064 3.904739 0.000000 11 C 2.768149 5.614201 3.949243 4.344736 1.513604 12 C 3.528094 5.640854 4.392537 3.935598 2.554377 13 C 3.693067 4.778791 3.786423 2.867089 2.731373 14 C 3.951092 4.718391 3.485342 3.050749 2.405215 15 C 3.443562 4.792109 3.061772 3.602096 1.381065 16 H 2.641552 5.220531 3.160355 4.612778 1.088997 17 H 2.265793 5.528353 3.964275 4.509385 2.151693 18 H 3.632168 5.750011 4.768810 4.084622 3.376701 19 H 4.475383 5.021924 4.452223 2.965809 3.813828 20 H 4.787036 4.818658 3.900656 3.190404 3.378559 21 H 4.050538 4.965107 3.232380 4.096004 2.141294 22 H 3.710037 6.673813 4.915902 5.407094 2.136724 23 H 4.566333 6.657618 5.376874 4.866741 3.203518 11 12 13 14 15 11 C 0.000000 12 C 1.557558 0.000000 13 C 2.557304 1.515215 0.000000 14 C 2.939298 2.504407 1.384102 0.000000 15 C 2.528872 2.899860 2.398243 1.412070 0.000000 16 H 2.217199 3.540112 3.812456 3.387021 2.133718 17 H 1.099123 2.206526 3.258826 3.806868 3.368541 18 H 2.202620 1.097493 2.161583 3.398982 3.870089 19 H 3.535152 2.221545 1.088883 2.135311 3.383410 20 H 4.026108 3.480367 2.149849 1.086904 2.168424 21 H 3.500174 3.985154 3.377138 2.167789 1.087180 22 H 1.098711 2.182532 3.343798 3.601838 3.079875 23 H 2.181520 1.098703 2.122381 2.923875 3.385052 16 17 18 19 20 16 H 0.000000 17 H 2.525355 0.000000 18 H 4.274952 2.353314 0.000000 19 H 4.889238 4.133575 2.490983 0.000000 20 H 4.266507 4.877147 4.298786 2.464082 0.000000 21 H 2.452032 4.274486 4.954218 4.271645 2.492192 22 H 2.561998 1.743452 2.832290 4.283601 4.657068 23 H 4.147557 2.958344 1.749374 2.614560 3.791372 21 22 23 21 H 0.000000 22 H 3.936562 0.000000 23 H 4.411578 2.290535 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588783 0.000458 0.198674 2 6 0 0.747038 0.687782 -0.881452 3 6 0 0.765856 -0.694682 -0.899252 4 1 0 2.874872 -0.008374 1.253889 5 1 0 0.452039 1.340042 -1.693082 6 1 0 0.452077 -1.351898 -1.697627 7 1 0 3.485497 -0.004670 -0.446801 8 8 0 1.783528 -1.149019 -0.072210 9 8 0 1.799624 1.137001 -0.078635 10 6 0 -1.175323 -1.372756 0.234085 11 6 0 -2.075827 -0.698204 -0.778371 12 6 0 -2.086956 0.852077 -0.628401 13 6 0 -1.029364 1.352877 0.334187 14 6 0 -0.768751 0.637704 1.490192 15 6 0 -0.854630 -0.770668 1.434913 16 1 0 -1.086404 -2.454454 0.144991 17 1 0 -1.783456 -0.995958 -1.795195 18 1 0 -1.983413 1.341153 -1.605424 19 1 0 -0.841149 2.425326 0.324549 20 1 0 -0.284378 1.116961 2.336983 21 1 0 -0.454022 -1.367936 2.250231 22 1 0 -3.097529 -1.082244 -0.652659 23 1 0 -3.064306 1.170666 -0.240538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9584585 1.0008913 0.9289472 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 649.6186953800 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.018768 -0.000481 0.006707 Ang= -2.28 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) = -500.490296002 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000208072 0.004781691 0.001427404 2 6 -0.000673252 -0.000297461 -0.000052885 3 6 0.001436218 0.001256894 0.000033668 4 1 -0.000104809 -0.000444769 0.000004261 5 1 0.000050944 -0.000066038 0.000197320 6 1 -0.000221338 0.000124774 -0.000053312 7 1 0.000338693 0.000914810 -0.000170462 8 8 -0.002747742 -0.002997935 -0.000826978 9 8 0.001581239 -0.003212533 -0.000534136 10 6 -0.000143529 0.000409248 -0.000277874 11 6 0.000164407 -0.000663208 -0.000241620 12 6 -0.000045876 0.000824740 -0.000328205 13 6 0.000605052 -0.000729705 0.000426275 14 6 -0.000426778 0.000605153 0.000076368 15 6 0.000277533 -0.000472044 0.000348474 16 1 -0.000009234 0.000023764 0.000075563 17 1 0.000230851 -0.000140089 -0.000119374 18 1 -0.000291816 0.000192586 -0.000151783 19 1 0.000058867 -0.000014877 -0.000009635 20 1 0.000005559 0.000040137 -0.000002299 21 1 -0.000114346 -0.000028886 -0.000032912 22 1 0.000089808 -0.000267616 0.000406883 23 1 0.000147621 0.000161365 -0.000194742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781691 RMS 0.000970510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316047 RMS 0.000424494 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00063 0.00309 0.00479 0.00546 Eigenvalues --- 0.01343 0.01459 0.01502 0.01622 0.02306 Eigenvalues --- 0.02427 0.02544 0.02873 0.03161 0.03546 Eigenvalues --- 0.03644 0.04081 0.04361 0.04694 0.05168 Eigenvalues --- 0.05196 0.05468 0.07003 0.07228 0.07494 Eigenvalues --- 0.07512 0.07951 0.08545 0.09125 0.09629 Eigenvalues --- 0.09991 0.10310 0.10667 0.11095 0.11807 Eigenvalues --- 0.11867 0.12647 0.14552 0.18547 0.18974 Eigenvalues --- 0.23681 0.25465 0.25733 0.25826 0.28633 Eigenvalues --- 0.29312 0.29888 0.30412 0.31512 0.31909 Eigenvalues --- 0.31920 0.32774 0.33991 0.35271 0.35274 Eigenvalues --- 0.35972 0.36064 0.37681 0.38794 0.39186 Eigenvalues --- 0.41516 0.41563 0.43849 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.57019 0.56029 -0.17110 0.16859 -0.15664 D29 R5 D51 D75 D13 1 0.15274 -0.12195 0.11768 -0.11581 -0.11452 RFO step: Lambda0=3.282707682D-07 Lambda=-4.52322485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03615475 RMS(Int)= 0.00082129 Iteration 2 RMS(Cart)= 0.00101172 RMS(Int)= 0.00025134 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00025134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00005 0.00000 0.00028 0.00028 2.06640 R2 2.08792 -0.00015 0.00000 -0.00068 -0.00068 2.08724 R3 2.70113 -0.00290 0.00000 -0.01727 -0.01726 2.68387 R4 2.66672 0.00332 0.00000 0.01817 0.01825 2.68497 R5 2.61294 0.00075 0.00000 0.00225 0.00212 2.61505 R6 2.04511 -0.00010 0.00000 -0.00126 -0.00126 2.04385 R7 2.64173 0.00035 0.00000 -0.00734 -0.00733 2.63440 R8 4.25744 0.00025 0.00000 0.06836 0.06837 4.32581 R9 2.04212 0.00005 0.00000 0.00116 0.00116 2.04328 R10 2.62262 0.00044 0.00000 0.00697 0.00693 2.62955 R11 4.43680 0.00015 0.00000 -0.06596 -0.06602 4.37078 R12 2.86030 0.00041 0.00000 0.00203 0.00196 2.86226 R13 2.60984 0.00035 0.00000 0.00295 0.00309 2.61292 R14 2.05791 0.00002 0.00000 0.00000 0.00000 2.05791 R15 2.94336 -0.00077 0.00000 -0.00078 -0.00095 2.94241 R16 2.07704 0.00001 0.00000 -0.00088 -0.00088 2.07616 R17 2.07626 0.00005 0.00000 -0.00003 -0.00003 2.07624 R18 2.86334 0.00044 0.00000 -0.00033 -0.00039 2.86295 R19 2.07396 0.00008 0.00000 0.00097 0.00097 2.07494 R20 2.07625 0.00001 0.00000 0.00013 0.00013 2.07638 R21 2.61557 0.00030 0.00000 -0.00178 -0.00169 2.61389 R22 2.05769 0.00001 0.00000 -0.00006 -0.00006 2.05763 R23 2.66843 -0.00029 0.00000 -0.00180 -0.00155 2.66687 R24 2.05395 -0.00002 0.00000 0.00026 0.00026 2.05421 R25 2.05447 0.00001 0.00000 -0.00015 -0.00015 2.05432 A1 1.92989 0.00014 0.00000 0.00057 0.00055 1.93044 A2 1.90056 0.00059 0.00000 0.01158 0.01160 1.91215 A3 1.92036 -0.00020 0.00000 -0.00793 -0.00792 1.91244 A4 1.92067 -0.00109 0.00000 -0.00379 -0.00374 1.91692 A5 1.92069 0.00050 0.00000 -0.00231 -0.00228 1.91841 A6 1.87067 0.00006 0.00000 0.00204 0.00191 1.87257 A7 2.21012 -0.00004 0.00000 0.00825 0.00780 2.21792 A8 1.89487 0.00010 0.00000 0.00676 0.00674 1.90161 A9 1.88898 -0.00005 0.00000 -0.01514 -0.01559 1.87338 A10 2.02892 -0.00006 0.00000 0.00203 0.00198 2.03090 A11 1.58261 -0.00010 0.00000 -0.02621 -0.02599 1.55661 A12 1.76089 0.00017 0.00000 0.01492 0.01528 1.77617 A13 2.23144 0.00016 0.00000 -0.00681 -0.00741 2.22403 A14 1.90670 -0.00033 0.00000 -0.00539 -0.00556 1.90114 A15 1.84553 -0.00010 0.00000 0.01766 0.01729 1.86282 A16 2.04214 0.00001 0.00000 -0.00791 -0.00812 2.03402 A17 1.51168 0.00002 0.00000 0.02407 0.02431 1.53598 A18 1.79678 0.00049 0.00000 -0.00244 -0.00221 1.79457 A19 1.83669 0.00109 0.00000 0.01073 0.01047 1.84715 A20 1.84951 -0.00078 0.00000 -0.00316 -0.00335 1.84615 A21 1.61110 0.00001 0.00000 0.02120 0.02109 1.63219 A22 1.67279 0.00005 0.00000 0.01749 0.01770 1.69050 A23 1.75165 -0.00002 0.00000 -0.00834 -0.00826 1.74340 A24 2.12406 -0.00014 0.00000 -0.01023 -0.01096 2.11310 A25 2.02253 0.00013 0.00000 -0.00023 -0.00008 2.02245 A26 2.07740 -0.00001 0.00000 -0.00096 -0.00096 2.07644 A27 1.96430 0.00009 0.00000 0.00526 0.00391 1.96821 A28 1.91753 0.00008 0.00000 0.00252 0.00294 1.92047 A29 1.89751 0.00004 0.00000 -0.00770 -0.00728 1.89023 A30 1.93972 -0.00012 0.00000 -0.00283 -0.00249 1.93723 A31 1.90736 -0.00020 0.00000 -0.00213 -0.00167 1.90569 A32 1.83229 0.00011 0.00000 0.00460 0.00440 1.83668 A33 1.96617 0.00017 0.00000 0.00454 0.00318 1.96935 A34 1.93602 -0.00011 0.00000 -0.00037 0.00000 1.93602 A35 1.90600 -0.00024 0.00000 -0.00177 -0.00136 1.90464 A36 1.93094 0.00004 0.00000 -0.00538 -0.00491 1.92603 A37 1.87631 0.00004 0.00000 0.00520 0.00558 1.88189 A38 1.84312 0.00010 0.00000 -0.00247 -0.00267 1.84046 A39 1.68101 -0.00010 0.00000 -0.02477 -0.02472 1.65629 A40 1.72102 -0.00002 0.00000 -0.01609 -0.01587 1.70515 A41 1.72105 -0.00001 0.00000 0.00904 0.00905 1.73010 A42 2.08430 -0.00008 0.00000 0.01463 0.01384 2.09814 A43 2.02701 0.00009 0.00000 -0.00158 -0.00144 2.02557 A44 2.07573 0.00005 0.00000 0.00171 0.00175 2.07748 A45 2.06145 0.00002 0.00000 0.00581 0.00555 2.06700 A46 2.10223 0.00002 0.00000 -0.00363 -0.00352 2.09871 A47 2.09138 -0.00002 0.00000 -0.00097 -0.00083 2.09055 A48 2.07485 0.00007 0.00000 -0.00373 -0.00395 2.07090 A49 2.09223 -0.00002 0.00000 0.00241 0.00250 2.09473 A50 2.08997 -0.00005 0.00000 -0.00011 0.00001 2.08998 D1 2.41872 -0.00014 0.00000 -0.03391 -0.03393 2.38479 D2 -1.74649 -0.00028 0.00000 -0.02822 -0.02820 -1.77469 D3 0.34187 -0.00026 0.00000 -0.03192 -0.03192 0.30995 D4 -2.38117 -0.00030 0.00000 0.00598 0.00601 -2.37516 D5 1.77121 -0.00067 0.00000 0.01202 0.01198 1.78319 D6 -0.31714 0.00032 0.00000 0.01667 0.01663 -0.30051 D7 -0.05215 0.00012 0.00000 0.04968 0.04970 -0.00245 D8 2.59546 -0.00026 0.00000 0.00256 0.00284 2.59830 D9 -1.76471 0.00011 0.00000 0.00586 0.00611 -1.75860 D10 -2.60406 0.00013 0.00000 0.01877 0.01864 -2.58543 D11 0.04354 -0.00025 0.00000 -0.02835 -0.02822 0.01532 D12 1.96656 0.00013 0.00000 -0.02504 -0.02495 1.94161 D13 1.78206 -0.00009 0.00000 0.00553 0.00531 1.78737 D14 -1.85351 -0.00047 0.00000 -0.04159 -0.04155 -1.89506 D15 0.06950 -0.00009 0.00000 -0.03829 -0.03828 0.03122 D16 0.17189 -0.00029 0.00000 0.00531 0.00542 0.17731 D17 -2.44891 -0.00028 0.00000 -0.02413 -0.02389 -2.47280 D18 2.15498 -0.00024 0.00000 -0.00241 -0.00256 2.15241 D19 -1.17549 0.00019 0.00000 0.02645 0.02636 -1.14913 D20 0.93819 0.00008 0.00000 0.03200 0.03180 0.96999 D21 3.05322 0.00013 0.00000 0.03190 0.03172 3.08493 D22 1.07959 0.00009 0.00000 0.01975 0.02005 1.09964 D23 -3.08991 -0.00003 0.00000 0.02531 0.02549 -3.06442 D24 -0.97489 0.00002 0.00000 0.02521 0.02541 -0.94948 D25 3.12015 0.00003 0.00000 0.01768 0.01779 3.13794 D26 -1.04935 -0.00009 0.00000 0.02323 0.02323 -1.02612 D27 1.06567 -0.00004 0.00000 0.02313 0.02315 1.08883 D28 -0.23720 0.00009 0.00000 0.03559 0.03556 -0.20164 D29 2.47073 -0.00018 0.00000 -0.00551 -0.00542 2.46531 D30 -2.19251 0.00009 0.00000 0.01890 0.01927 -2.17325 D31 1.07680 0.00000 0.00000 0.02711 0.02718 1.10398 D32 -1.05587 0.00013 0.00000 0.03240 0.03256 -1.02331 D33 3.11604 0.00013 0.00000 0.03050 0.03065 -3.13650 D34 -1.16525 -0.00017 0.00000 0.02411 0.02389 -1.14136 D35 2.98527 -0.00003 0.00000 0.02939 0.02927 3.01454 D36 0.87399 -0.00003 0.00000 0.02750 0.02736 0.90135 D37 3.07686 -0.00021 0.00000 0.02688 0.02672 3.10358 D38 0.94419 -0.00007 0.00000 0.03216 0.03211 0.97630 D39 -1.16709 -0.00007 0.00000 0.03027 0.03019 -1.13690 D40 -1.29587 -0.00003 0.00000 0.04556 0.04579 -1.25009 D41 0.87556 -0.00005 0.00000 0.04757 0.04761 0.92317 D42 2.87175 0.00014 0.00000 0.05015 0.05039 2.92214 D43 0.42011 0.00002 0.00000 0.07827 0.07825 0.49836 D44 2.59155 -0.00001 0.00000 0.08027 0.08007 2.67162 D45 -1.69545 0.00018 0.00000 0.08286 0.08286 -1.61260 D46 -3.08813 -0.00003 0.00000 0.04421 0.04434 -3.04379 D47 -0.91669 -0.00006 0.00000 0.04622 0.04616 -0.87053 D48 1.07949 0.00013 0.00000 0.04880 0.04894 1.12844 D49 1.13386 0.00006 0.00000 0.01073 0.01061 1.14447 D50 -1.76361 0.00007 0.00000 0.01733 0.01714 -1.74646 D51 -0.54799 0.00004 0.00000 -0.02377 -0.02347 -0.57146 D52 2.83774 0.00005 0.00000 -0.01717 -0.01694 2.82080 D53 2.97138 0.00006 0.00000 0.01126 0.01138 2.98276 D54 0.07392 0.00007 0.00000 0.01786 0.01791 0.09183 D55 0.16619 -0.00015 0.00000 -0.09866 -0.09870 0.06749 D56 2.34157 -0.00005 0.00000 -0.10262 -0.10279 2.23878 D57 -1.91729 -0.00014 0.00000 -0.10688 -0.10683 -2.02412 D58 -1.99297 -0.00023 0.00000 -0.10372 -0.10359 -2.09656 D59 0.18241 -0.00013 0.00000 -0.10768 -0.10767 0.07473 D60 2.20673 -0.00022 0.00000 -0.11194 -0.11171 2.09502 D61 2.27613 -0.00018 0.00000 -0.10643 -0.10652 2.16961 D62 -1.83168 -0.00008 0.00000 -0.11039 -0.11060 -1.94228 D63 0.19264 -0.00017 0.00000 -0.11465 -0.11464 0.07800 D64 1.12707 0.00013 0.00000 0.04928 0.04904 1.17612 D65 -0.68123 0.00023 0.00000 0.07956 0.07959 -0.60163 D66 2.92180 0.00008 0.00000 0.04611 0.04603 2.96783 D67 -1.05109 0.00011 0.00000 0.05051 0.05044 -1.00064 D68 -2.85939 0.00021 0.00000 0.08079 0.08099 -2.77839 D69 0.74364 0.00007 0.00000 0.04734 0.04743 0.79107 D70 -3.05548 -0.00005 0.00000 0.05333 0.05307 -3.00241 D71 1.41941 0.00005 0.00000 0.08361 0.08362 1.50303 D72 -1.26075 -0.00009 0.00000 0.05016 0.05006 -1.21069 D73 -1.17264 -0.00007 0.00000 0.01158 0.01163 -1.16101 D74 1.71599 0.00001 0.00000 0.01679 0.01690 1.73289 D75 0.61288 -0.00022 0.00000 -0.02343 -0.02371 0.58917 D76 -2.78168 -0.00014 0.00000 -0.01822 -0.01844 -2.80011 D77 -3.00299 -0.00007 0.00000 0.01023 0.01014 -2.99285 D78 -0.11436 0.00001 0.00000 0.01543 0.01541 -0.09895 D79 0.01478 0.00004 0.00000 -0.00304 -0.00305 0.01173 D80 2.91256 0.00003 0.00000 -0.00927 -0.00920 2.90337 D81 -2.87547 -0.00005 0.00000 -0.00780 -0.00788 -2.88335 D82 0.02231 -0.00006 0.00000 -0.01403 -0.01404 0.00828 Item Value Threshold Converged? Maximum Force 0.003316 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.172845 0.001800 NO RMS Displacement 0.036127 0.001200 NO Predicted change in Energy=-2.746721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579677 -0.018508 0.171866 2 6 0 -0.710013 -0.677975 -0.881091 3 6 0 -0.723524 0.705605 -0.858750 4 1 0 -2.881976 -0.043220 1.222452 5 1 0 -0.376462 -1.313836 -1.689915 6 1 0 -0.402420 1.378640 -1.641716 7 1 0 -3.465773 -0.005834 -0.487402 8 8 0 -1.784758 1.133904 -0.067162 9 8 0 -1.776118 -1.153579 -0.119091 10 6 0 1.126616 1.369980 0.359931 11 6 0 2.107611 0.770550 -0.626212 12 6 0 2.123866 -0.785990 -0.589500 13 6 0 1.090162 -1.362632 0.356116 14 6 0 0.772366 -0.700057 1.527982 15 6 0 0.798701 0.710945 1.530402 16 1 0 1.004331 2.450992 0.311212 17 1 0 1.894870 1.138203 -1.639435 18 1 0 1.994907 -1.203391 -1.596857 19 1 0 0.938701 -2.439443 0.300180 20 1 0 0.292455 -1.232496 2.345207 21 1 0 0.345541 1.257476 2.353651 22 1 0 3.111363 1.147901 -0.387000 23 1 0 3.113184 -1.127943 -0.255402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244829 0.000000 3 C 2.243170 1.383827 0.000000 4 H 1.093493 3.089535 3.090478 0.000000 5 H 3.162002 1.081560 2.211205 4.046472 0.000000 6 H 3.159359 2.214233 1.081258 4.046398 2.693032 7 H 1.104518 2.863735 2.857267 1.807157 3.563811 8 O 1.420240 2.258420 1.391499 2.062186 3.257001 9 O 1.420827 1.394067 2.260888 2.062899 2.110025 10 C 3.962307 3.017857 2.312919 4.337036 3.696482 11 C 4.819772 3.178395 2.841411 5.382913 3.412734 12 C 4.826181 2.850888 3.225675 5.375251 2.782297 13 C 3.912587 2.289119 3.007152 4.274256 2.517859 14 C 3.679640 2.828704 3.148025 3.725452 3.471512 15 C 3.713645 3.165535 2.832886 3.769745 3.981355 16 H 4.354648 3.761781 2.720417 4.706892 4.481632 17 H 4.963906 3.264813 2.766333 5.692487 3.342752 18 H 5.045706 2.846924 3.402784 5.751390 2.375764 19 H 4.272748 2.686341 3.741315 4.603264 2.637636 20 H 3.800832 3.423658 3.879922 3.570989 4.091000 21 H 3.865905 3.914552 3.430303 3.659001 4.845963 22 H 5.836161 4.263902 3.889027 6.318957 4.463481 23 H 5.815674 3.900101 4.294910 6.269179 3.777567 6 7 8 9 10 6 H 0.000000 7 H 3.554341 0.000000 8 O 2.109496 2.073986 0.000000 9 O 3.258460 2.075549 2.288088 0.000000 10 C 2.518852 4.868354 2.951989 3.876039 0.000000 11 C 2.775117 5.628912 3.949063 4.363805 1.514643 12 C 3.489255 5.644744 4.385906 3.945413 2.558150 13 C 3.705901 4.827937 3.831060 2.912918 2.732857 14 C 3.968386 4.744001 3.527999 3.068111 2.403100 15 C 3.456998 4.771902 3.066817 3.581476 1.382699 16 H 2.634922 5.162907 3.107556 4.572635 1.088997 17 H 2.309839 5.601116 4.001465 4.586923 2.154390 18 H 3.523645 5.699479 4.699871 4.050544 3.347415 19 H 4.488576 5.093342 4.507880 3.033064 3.814522 20 H 4.816268 4.863399 3.966634 3.218383 3.377873 21 H 4.066581 4.918704 3.227039 4.053280 2.144214 22 H 3.738211 6.678316 4.906577 5.408887 2.132240 23 H 4.534787 6.677996 5.398261 4.891269 3.250339 11 12 13 14 15 11 C 0.000000 12 C 1.557058 0.000000 13 C 2.559421 1.515008 0.000000 14 C 2.930207 2.513496 1.383210 0.000000 15 C 2.523445 2.913907 2.400753 1.411249 0.000000 16 H 2.218079 3.541566 3.814854 3.385771 2.134590 17 H 1.098657 2.203932 3.299083 3.830371 3.381124 18 H 2.202567 1.098008 2.158245 3.393018 3.856856 19 H 3.539577 2.220372 1.088849 2.135563 3.384965 20 H 4.017003 3.487971 2.147035 1.087044 2.167292 21 H 3.495935 4.000040 3.377805 2.166989 1.087101 22 H 1.098697 2.180846 3.307605 3.543023 3.035748 23 H 2.180127 1.098774 2.126417 2.973713 3.453611 16 17 18 19 20 16 H 0.000000 17 H 2.514259 0.000000 18 H 4.239869 2.344117 0.000000 19 H 4.890888 4.180420 2.498428 0.000000 20 H 4.267551 4.905641 4.294073 2.460995 0.000000 21 H 2.455614 4.284784 4.937893 4.270338 2.490552 22 H 2.573933 1.746007 2.870332 4.249907 4.591023 23 H 4.192504 2.921515 1.748066 2.599438 3.838048 21 22 23 21 H 0.000000 22 H 3.895246 0.000000 23 H 4.489679 2.279646 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588542 0.000300 0.205923 2 6 0 0.753225 0.689417 -0.887691 3 6 0 0.758883 -0.694396 -0.890233 4 1 0 2.860787 0.004264 1.264976 5 1 0 0.446267 1.341711 -1.693953 6 1 0 0.456805 -1.351300 -1.694189 7 1 0 3.493056 -0.005517 -0.427938 8 8 0 1.794792 -1.143024 -0.076663 9 8 0 1.799560 1.145036 -0.087055 10 6 0 -1.128799 -1.370105 0.262881 11 6 0 -2.078046 -0.747316 -0.739720 12 6 0 -2.087234 0.808372 -0.675081 13 6 0 -1.078013 1.361874 0.309987 14 6 0 -0.797327 0.676390 1.478146 15 6 0 -0.831072 -0.734250 1.454058 16 1 0 -1.010805 -2.450742 0.197943 17 1 0 -1.838326 -1.097785 -1.753009 18 1 0 -1.927338 1.243190 -1.670565 19 1 0 -0.919406 2.438636 0.278056 20 1 0 -0.338222 1.191194 2.318303 21 1 0 -0.404502 -1.298177 2.279778 22 1 0 -3.090183 -1.123177 -0.536148 23 1 0 -3.083909 1.149886 -0.363135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542254 0.9988646 0.9272253 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 649.1517677685 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011588 0.000353 -0.004726 Ang= 1.43 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) = -500.490553017 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000014812 -0.000444296 -0.000030848 2 6 0.000043232 0.000138580 0.000005978 3 6 0.000147233 -0.000287357 -0.000171919 4 1 0.000001532 0.000055193 0.000023921 5 1 -0.000018388 0.000011048 -0.000020872 6 1 0.000079576 -0.000034768 0.000001303 7 1 -0.000036430 -0.000128539 0.000024712 8 8 0.000094530 0.000283108 0.000141071 9 8 -0.000186977 0.000402370 0.000022358 10 6 -0.000095311 -0.000085233 0.000036081 11 6 -0.000073065 0.000130333 0.000008245 12 6 0.000013343 -0.000124310 0.000089272 13 6 0.000009724 0.000069356 -0.000021204 14 6 0.000029991 -0.000099762 -0.000031033 15 6 0.000041534 0.000128201 -0.000060675 16 1 -0.000062509 -0.000013888 -0.000035766 17 1 0.000098660 0.000066989 0.000010308 18 1 -0.000113450 0.000015347 0.000018760 19 1 0.000052234 -0.000004557 0.000028179 20 1 0.000005226 -0.000002848 -0.000004556 21 1 0.000001811 0.000011944 -0.000001064 22 1 -0.000028152 -0.000000291 0.000081774 23 1 0.000010467 -0.000086620 -0.000114025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444296 RMS 0.000111513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337546 RMS 0.000056202 Search for a saddle point. Step number 16 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00050 0.00330 0.00478 0.00547 Eigenvalues --- 0.01344 0.01460 0.01502 0.01622 0.02307 Eigenvalues --- 0.02427 0.02545 0.02874 0.03163 0.03548 Eigenvalues --- 0.03649 0.04083 0.04361 0.04697 0.05171 Eigenvalues --- 0.05201 0.05474 0.07006 0.07233 0.07496 Eigenvalues --- 0.07513 0.07951 0.08547 0.09139 0.09632 Eigenvalues --- 0.10011 0.10315 0.10667 0.11107 0.11811 Eigenvalues --- 0.11868 0.12663 0.14568 0.18619 0.18986 Eigenvalues --- 0.23772 0.25484 0.25785 0.25881 0.28666 Eigenvalues --- 0.29394 0.29892 0.30416 0.31517 0.31913 Eigenvalues --- 0.31948 0.32775 0.33993 0.35272 0.35274 Eigenvalues --- 0.35973 0.36065 0.37714 0.38795 0.39196 Eigenvalues --- 0.41534 0.41595 0.43858 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56923 0.56141 -0.17033 0.16927 -0.15525 D29 R5 D51 D75 D9 1 0.15376 -0.12215 0.11696 -0.11663 0.11363 RFO step: Lambda0=3.192663044D-10 Lambda=-8.58148151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03228486 RMS(Int)= 0.00059917 Iteration 2 RMS(Cart)= 0.00075497 RMS(Int)= 0.00016144 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06640 0.00002 0.00000 0.00043 0.00043 2.06683 R2 2.08724 0.00001 0.00000 0.00008 0.00008 2.08732 R3 2.68387 0.00027 0.00000 0.00425 0.00434 2.68820 R4 2.68497 -0.00034 0.00000 -0.00465 -0.00455 2.68043 R5 2.61505 -0.00022 0.00000 -0.00227 -0.00243 2.61262 R6 2.04385 0.00000 0.00000 -0.00011 -0.00011 2.04374 R7 2.63440 0.00002 0.00000 -0.00170 -0.00173 2.63267 R8 4.32581 0.00000 0.00000 0.01374 0.01372 4.33953 R9 2.04328 0.00000 0.00000 -0.00007 -0.00007 2.04322 R10 2.62955 0.00018 0.00000 0.00301 0.00296 2.63251 R11 4.37078 -0.00008 0.00000 -0.01339 -0.01340 4.35739 R12 2.86226 -0.00007 0.00000 -0.00060 -0.00061 2.86165 R13 2.61292 -0.00010 0.00000 -0.00107 -0.00105 2.61187 R14 2.05791 0.00000 0.00000 -0.00024 -0.00024 2.05766 R15 2.94241 0.00014 0.00000 0.00242 0.00241 2.94482 R16 2.07616 -0.00001 0.00000 -0.00077 -0.00077 2.07539 R17 2.07624 -0.00001 0.00000 0.00011 0.00011 2.07635 R18 2.86295 -0.00010 0.00000 -0.00107 -0.00107 2.86188 R19 2.07494 -0.00001 0.00000 0.00068 0.00068 2.07561 R20 2.07638 0.00000 0.00000 -0.00020 -0.00020 2.07618 R21 2.61389 -0.00004 0.00000 -0.00071 -0.00068 2.61320 R22 2.05763 0.00000 0.00000 0.00025 0.00025 2.05787 R23 2.66687 0.00008 0.00000 0.00101 0.00107 2.66794 R24 2.05421 0.00000 0.00000 0.00001 0.00001 2.05423 R25 2.05432 0.00001 0.00000 0.00004 0.00004 2.05436 A1 1.93044 -0.00002 0.00000 -0.00127 -0.00127 1.92917 A2 1.91215 -0.00003 0.00000 -0.00234 -0.00237 1.90979 A3 1.91244 0.00007 0.00000 0.00191 0.00187 1.91432 A4 1.91692 0.00015 0.00000 0.00271 0.00273 1.91966 A5 1.91841 -0.00008 0.00000 -0.00082 -0.00079 1.91762 A6 1.87257 -0.00009 0.00000 -0.00015 -0.00015 1.87243 A7 2.21792 0.00000 0.00000 0.00160 0.00155 2.21946 A8 1.90161 -0.00001 0.00000 -0.00145 -0.00142 1.90019 A9 1.87338 0.00000 0.00000 -0.00232 -0.00270 1.87068 A10 2.03090 0.00002 0.00000 0.00132 0.00136 2.03225 A11 1.55661 0.00000 0.00000 -0.00930 -0.00915 1.54747 A12 1.77617 -0.00001 0.00000 0.01076 0.01098 1.78715 A13 2.22403 -0.00001 0.00000 -0.00128 -0.00134 2.22268 A14 1.90114 -0.00001 0.00000 0.00211 0.00215 1.90329 A15 1.86282 0.00005 0.00000 0.00385 0.00348 1.86630 A16 2.03402 0.00003 0.00000 -0.00026 -0.00022 2.03380 A17 1.53598 -0.00001 0.00000 0.00684 0.00700 1.54298 A18 1.79457 -0.00007 0.00000 -0.01379 -0.01357 1.78099 A19 1.84715 -0.00006 0.00000 -0.00073 -0.00089 1.84626 A20 1.84615 0.00017 0.00000 0.00398 0.00386 1.85002 A21 1.63219 -0.00003 0.00000 0.01108 0.01094 1.64313 A22 1.69050 0.00002 0.00000 0.00799 0.00807 1.69857 A23 1.74340 0.00000 0.00000 -0.00970 -0.00961 1.73378 A24 2.11310 0.00002 0.00000 -0.00733 -0.00764 2.10546 A25 2.02245 -0.00001 0.00000 0.00183 0.00205 2.02450 A26 2.07644 0.00000 0.00000 0.00154 0.00158 2.07802 A27 1.96821 0.00000 0.00000 0.00202 0.00112 1.96933 A28 1.92047 -0.00002 0.00000 0.00217 0.00246 1.92294 A29 1.89023 -0.00002 0.00000 -0.00502 -0.00475 1.88548 A30 1.93723 0.00002 0.00000 -0.00053 -0.00030 1.93693 A31 1.90569 0.00003 0.00000 -0.00012 0.00018 1.90587 A32 1.83668 -0.00001 0.00000 0.00126 0.00113 1.83781 A33 1.96935 -0.00004 0.00000 0.00000 -0.00090 1.96845 A34 1.93602 0.00002 0.00000 0.00053 0.00075 1.93678 A35 1.90464 0.00005 0.00000 0.00169 0.00199 1.90663 A36 1.92603 -0.00001 0.00000 -0.00434 -0.00405 1.92198 A37 1.88189 0.00000 0.00000 0.00458 0.00484 1.88673 A38 1.84046 -0.00002 0.00000 -0.00240 -0.00253 1.83792 A39 1.65629 -0.00002 0.00000 -0.01228 -0.01245 1.64384 A40 1.70515 0.00000 0.00000 -0.00472 -0.00462 1.70053 A41 1.73010 0.00002 0.00000 0.00718 0.00727 1.73737 A42 2.09814 0.00002 0.00000 0.00879 0.00852 2.10666 A43 2.02557 -0.00001 0.00000 -0.00288 -0.00267 2.02290 A44 2.07748 -0.00001 0.00000 -0.00162 -0.00160 2.07588 A45 2.06700 0.00000 0.00000 0.00167 0.00146 2.06846 A46 2.09871 -0.00001 0.00000 -0.00235 -0.00226 2.09645 A47 2.09055 0.00000 0.00000 -0.00050 -0.00040 2.09016 A48 2.07090 -0.00001 0.00000 -0.00163 -0.00184 2.06907 A49 2.09473 0.00000 0.00000 0.00221 0.00231 2.09704 A50 2.08998 0.00001 0.00000 0.00037 0.00047 2.09046 D1 2.38479 -0.00001 0.00000 -0.01380 -0.01378 2.37101 D2 -1.77469 0.00004 0.00000 -0.01515 -0.01513 -1.78982 D3 0.30995 -0.00002 0.00000 -0.01471 -0.01463 0.29532 D4 -2.37516 0.00005 0.00000 0.00624 0.00623 -2.36894 D5 1.78319 0.00008 0.00000 0.00711 0.00710 1.79028 D6 -0.30051 0.00000 0.00000 0.00440 0.00434 -0.29617 D7 -0.00245 -0.00001 0.00000 -0.01407 -0.01406 -0.01651 D8 2.59830 0.00002 0.00000 -0.01281 -0.01276 2.58554 D9 -1.75860 -0.00004 0.00000 -0.02585 -0.02573 -1.78433 D10 -2.58543 -0.00003 0.00000 -0.01713 -0.01718 -2.60261 D11 0.01532 0.00001 0.00000 -0.01587 -0.01588 -0.00056 D12 1.94161 -0.00005 0.00000 -0.02892 -0.02885 1.91276 D13 1.78737 -0.00001 0.00000 -0.02775 -0.02788 1.75950 D14 -1.89506 0.00003 0.00000 -0.02650 -0.02658 -1.92164 D15 0.03122 -0.00003 0.00000 -0.03954 -0.03955 -0.00833 D16 0.17731 0.00003 0.00000 0.00719 0.00723 0.18454 D17 -2.47280 0.00002 0.00000 0.00426 0.00429 -2.46851 D18 2.15241 0.00002 0.00000 0.00903 0.00875 2.16117 D19 -1.14913 -0.00001 0.00000 0.02790 0.02809 -1.12104 D20 0.96999 0.00001 0.00000 0.03347 0.03346 1.00345 D21 3.08493 0.00001 0.00000 0.03233 0.03238 3.11732 D22 1.09964 -0.00001 0.00000 0.02546 0.02563 1.12527 D23 -3.06442 0.00001 0.00000 0.03102 0.03100 -3.03342 D24 -0.94948 0.00000 0.00000 0.02989 0.02992 -0.91955 D25 3.13794 0.00001 0.00000 0.02566 0.02587 -3.11937 D26 -1.02612 0.00003 0.00000 0.03123 0.03124 -0.99488 D27 1.08883 0.00002 0.00000 0.03010 0.03017 1.11899 D28 -0.20164 0.00002 0.00000 0.01875 0.01872 -0.18292 D29 2.46531 0.00003 0.00000 0.01939 0.01936 2.48467 D30 -2.17325 0.00000 0.00000 0.02004 0.02031 -2.15294 D31 1.10398 0.00004 0.00000 0.03010 0.02991 1.13389 D32 -1.02331 0.00002 0.00000 0.03439 0.03439 -0.98892 D33 -3.13650 0.00002 0.00000 0.03296 0.03292 -3.10358 D34 -1.14136 0.00004 0.00000 0.02827 0.02810 -1.11326 D35 3.01454 0.00003 0.00000 0.03256 0.03258 3.04712 D36 0.90135 0.00002 0.00000 0.03113 0.03111 0.93246 D37 3.10358 0.00002 0.00000 0.02795 0.02774 3.13132 D38 0.97630 0.00000 0.00000 0.03225 0.03222 1.00852 D39 -1.13690 0.00000 0.00000 0.03082 0.03075 -1.10614 D40 -1.25009 0.00003 0.00000 0.04428 0.04444 -1.20565 D41 0.92317 0.00004 0.00000 0.04672 0.04675 0.96992 D42 2.92214 0.00000 0.00000 0.04660 0.04676 2.96890 D43 0.49836 0.00004 0.00000 0.05936 0.05936 0.55772 D44 2.67162 0.00005 0.00000 0.06179 0.06167 2.73329 D45 -1.61260 0.00002 0.00000 0.06168 0.06169 -1.55091 D46 -3.04379 0.00005 0.00000 0.04921 0.04928 -2.99451 D47 -0.87053 0.00005 0.00000 0.05164 0.05159 -0.81894 D48 1.12844 0.00002 0.00000 0.05153 0.05161 1.18004 D49 1.14447 -0.00002 0.00000 0.00893 0.00880 1.15327 D50 -1.74646 -0.00002 0.00000 0.00462 0.00448 -1.74198 D51 -0.57146 -0.00001 0.00000 -0.00768 -0.00753 -0.57899 D52 2.82080 0.00000 0.00000 -0.01199 -0.01185 2.80894 D53 2.98276 -0.00001 0.00000 0.00280 0.00283 2.98559 D54 0.09183 -0.00001 0.00000 -0.00151 -0.00148 0.09034 D55 0.06749 -0.00003 0.00000 -0.07757 -0.07756 -0.01008 D56 2.23878 -0.00006 0.00000 -0.08289 -0.08300 2.15579 D57 -2.02412 -0.00004 0.00000 -0.08450 -0.08446 -2.10858 D58 -2.09656 -0.00002 0.00000 -0.08153 -0.08142 -2.17798 D59 0.07473 -0.00005 0.00000 -0.08685 -0.08685 -0.01212 D60 2.09502 -0.00003 0.00000 -0.08845 -0.08831 2.00670 D61 2.16961 -0.00003 0.00000 -0.08268 -0.08272 2.08689 D62 -1.94228 -0.00006 0.00000 -0.08801 -0.08815 -2.03043 D63 0.07800 -0.00005 0.00000 -0.08961 -0.08962 -0.01161 D64 1.17612 0.00000 0.00000 0.04552 0.04534 1.22146 D65 -0.60163 0.00001 0.00000 0.05675 0.05674 -0.54490 D66 2.96783 0.00002 0.00000 0.04668 0.04659 3.01443 D67 -1.00064 0.00002 0.00000 0.04816 0.04812 -0.95252 D68 -2.77839 0.00003 0.00000 0.05939 0.05951 -2.71888 D69 0.79107 0.00003 0.00000 0.04932 0.04937 0.84044 D70 -3.00241 0.00004 0.00000 0.05074 0.05058 -2.95183 D71 1.50303 0.00005 0.00000 0.06197 0.06197 1.56500 D72 -1.21069 0.00006 0.00000 0.05190 0.05183 -1.15886 D73 -1.16101 0.00005 0.00000 0.01102 0.01115 -1.14986 D74 1.73289 0.00002 0.00000 0.00562 0.00576 1.73865 D75 0.58917 0.00003 0.00000 -0.00427 -0.00443 0.58474 D76 -2.80011 0.00000 0.00000 -0.00968 -0.00982 -2.80994 D77 -2.99285 0.00002 0.00000 0.00590 0.00586 -2.98699 D78 -0.09895 0.00000 0.00000 0.00049 0.00047 -0.09848 D79 0.01173 -0.00002 0.00000 -0.01900 -0.01900 -0.00727 D80 2.90337 -0.00003 0.00000 -0.01443 -0.01443 2.88894 D81 -2.88335 0.00001 0.00000 -0.01335 -0.01336 -2.89671 D82 0.00828 0.00000 0.00000 -0.00878 -0.00879 -0.00051 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.148578 0.001800 NO RMS Displacement 0.032281 0.001200 NO Predicted change in Energy=-4.895856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577393 0.001542 0.174027 2 6 0 -0.715397 -0.696601 -0.868848 3 6 0 -0.716019 0.685901 -0.879157 4 1 0 -2.870109 0.012284 1.227795 5 1 0 -0.391285 -1.355753 -1.662646 6 1 0 -0.380264 1.336100 -1.675118 7 1 0 -3.470358 -0.005817 -0.476060 8 8 0 -1.780553 1.145888 -0.107270 9 8 0 -1.780289 -1.141916 -0.088743 10 6 0 1.105868 1.367475 0.359002 11 6 0 2.117617 0.781217 -0.603199 12 6 0 2.113218 -0.777092 -0.610107 13 6 0 1.107423 -1.365028 0.357487 14 6 0 0.786195 -0.705257 1.529572 15 6 0 0.781133 0.706548 1.528636 16 1 0 0.963711 2.445608 0.303736 17 1 0 1.954320 1.179348 -1.613632 18 1 0 1.935421 -1.165177 -1.622130 19 1 0 0.973230 -2.444512 0.306663 20 1 0 0.321128 -1.245913 2.349988 21 1 0 0.311829 1.245260 2.348011 22 1 0 3.113988 1.138416 -0.308376 23 1 0 3.110536 -1.143230 -0.330168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245445 0.000000 3 C 2.245498 1.382540 0.000000 4 H 1.093720 3.088885 3.087573 0.000000 5 H 3.161438 1.081501 2.210804 4.046077 0.000000 6 H 3.166664 2.212297 1.081223 4.047063 2.691905 7 H 1.104560 2.867277 2.868335 1.806584 3.565250 8 O 1.422536 2.260381 1.393066 2.062665 3.256911 9 O 1.418422 1.393150 2.257951 2.062318 2.110031 10 C 3.932734 3.014138 2.305830 4.289491 3.707357 11 C 4.822354 3.206319 2.848636 5.368539 3.461742 12 C 4.819022 2.841564 3.196454 5.369781 2.777628 13 C 3.934342 2.296381 3.010072 4.298277 2.515382 14 C 3.694699 2.829712 3.161320 3.738247 3.464081 15 C 3.689404 3.155370 2.835376 3.728817 3.976421 16 H 4.304614 3.750711 2.705050 4.633910 4.489210 17 H 5.011924 3.346831 2.813122 5.719341 3.454128 18 H 4.995288 2.795323 3.317925 5.709781 2.334849 19 H 4.313665 2.699718 3.749562 4.653556 2.631629 20 H 3.833064 3.425935 3.903198 3.609206 4.076865 21 H 3.823696 3.895408 3.432779 3.591636 4.831667 22 H 5.823832 4.283177 3.898655 6.279921 4.510195 23 H 5.823853 3.889398 4.276638 6.287334 3.752787 6 7 8 9 10 6 H 0.000000 7 H 3.575914 0.000000 8 O 2.110720 2.077949 0.000000 9 O 3.258408 2.072937 2.287879 0.000000 10 C 2.519368 4.850268 2.932224 3.850639 0.000000 11 C 2.774223 5.644560 3.946475 4.376846 1.514321 12 C 3.437627 5.638187 4.371745 3.945164 2.559901 13 C 3.693344 4.847508 3.855010 2.930492 2.732504 14 C 3.974645 4.757102 3.562890 3.065364 2.401800 15 C 3.465432 4.754098 3.071066 3.548749 1.382143 16 H 2.636880 5.126259 3.064178 4.533642 1.088868 17 H 2.340649 5.667965 4.027348 4.654123 2.155586 18 H 3.409046 5.646241 4.630797 4.019741 3.320748 19 H 4.477994 5.128875 4.543747 3.071640 3.814653 20 H 4.833241 4.888737 4.021926 3.220897 3.377816 21 H 4.083235 4.883187 3.227436 4.001667 2.145131 22 H 3.757241 6.685133 4.898677 5.403897 2.128476 23 H 4.487946 6.680057 5.404859 4.896781 3.285924 11 12 13 14 15 11 C 0.000000 12 C 1.558330 0.000000 13 C 2.559253 1.514441 0.000000 14 C 2.920788 2.518805 1.382848 0.000000 15 C 2.517238 2.924014 2.401974 1.411814 0.000000 16 H 2.219060 3.541506 3.813723 3.385577 2.134958 17 H 1.098248 2.204533 3.328121 3.846555 3.387294 18 H 2.204510 1.098368 2.155088 3.386070 3.842273 19 H 3.541581 2.218182 1.088980 2.134361 3.385159 20 H 4.007237 3.491926 2.145346 1.087050 2.167563 21 H 3.490824 4.010657 3.377685 2.167806 1.087121 22 H 1.098757 2.182144 3.276722 3.492249 3.000556 23 H 2.182643 1.098666 2.129442 3.008823 3.507556 16 17 18 19 20 16 H 0.000000 17 H 2.502203 0.000000 18 H 4.206060 2.344616 0.000000 19 H 4.890130 4.216922 2.506542 0.000000 20 H 4.269355 4.925393 4.288377 2.457042 0.000000 21 H 2.458627 4.289142 4.920191 4.268369 2.491191 22 H 2.589811 1.746482 2.901984 4.218826 4.533431 23 H 4.229710 2.894561 1.746580 2.582047 3.869700 21 22 23 21 H 0.000000 22 H 3.862629 0.000000 23 H 4.550856 2.281753 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585790 -0.001001 0.210406 2 6 0 0.755138 0.692964 -0.889208 3 6 0 0.755744 -0.689568 -0.893708 4 1 0 2.847667 -0.007357 1.272293 5 1 0 0.454449 1.348819 -1.694866 6 1 0 0.443182 -1.343062 -1.696387 7 1 0 3.497323 0.003540 -0.413404 8 8 0 1.797225 -1.146430 -0.089204 9 8 0 1.796944 1.141432 -0.080268 10 6 0 -1.101609 -1.365755 0.293668 11 6 0 -2.084752 -0.783427 -0.700058 12 6 0 -2.079798 0.774839 -0.713357 13 6 0 -1.102496 1.366718 0.280671 14 6 0 -0.815715 0.711830 1.464372 15 6 0 -0.810951 -0.699967 1.469493 16 1 0 -0.958149 -2.444125 0.247081 17 1 0 -1.892167 -1.185805 -1.703627 18 1 0 -1.872493 1.158661 -1.721383 19 1 0 -0.966633 2.445965 0.229262 20 1 0 -0.374633 1.255870 2.295724 21 1 0 -0.365850 -1.235291 2.304446 22 1 0 -3.089374 -1.139281 -0.432907 23 1 0 -3.084768 1.142253 -0.464139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528270 0.9994310 0.9279254 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 649.1858095247 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009393 -0.000043 -0.002361 Ang= 1.11 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) = -500.490575068 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 0.000063808 0.001234463 0.000072400 2 6 -0.000359291 -0.000256305 -0.000124367 3 6 -0.000143004 0.000705205 0.000472523 4 1 0.000015936 -0.000157856 -0.000037259 5 1 0.000072816 -0.000054769 0.000092780 6 1 -0.000215828 0.000033462 -0.000061878 7 1 0.000087988 0.000346555 -0.000068558 8 8 -0.000305425 -0.000770450 -0.000380995 9 8 0.000516088 -0.001057725 0.000030404 10 6 0.000043799 0.000124670 -0.000204037 11 6 0.000145866 -0.000222685 -0.000088510 12 6 -0.000063368 0.000330379 -0.000150322 13 6 0.000226572 -0.000226091 0.000278570 14 6 -0.000204591 0.000222519 -0.000024157 15 6 0.000059490 -0.000232602 0.000202493 16 1 0.000078197 0.000023807 0.000074921 17 1 -0.000018090 -0.000079113 -0.000047608 18 1 0.000035196 0.000031199 -0.000042811 19 1 -0.000048684 -0.000000292 -0.000060445 20 1 -0.000002345 0.000002767 0.000012476 21 1 -0.000037624 -0.000036010 -0.000015444 22 1 0.000033531 -0.000065846 0.000023649 23 1 0.000018964 0.000104717 0.000046174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234463 RMS 0.000285600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901062 RMS 0.000137334 Search for a saddle point. Step number 17 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 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00065 0.00297 0.00421 0.00552 Eigenvalues --- 0.01343 0.01461 0.01500 0.01622 0.02316 Eigenvalues --- 0.02431 0.02550 0.02861 0.03168 0.03549 Eigenvalues --- 0.03649 0.04085 0.04360 0.04719 0.05163 Eigenvalues --- 0.05203 0.05469 0.06964 0.07240 0.07489 Eigenvalues --- 0.07516 0.07959 0.08548 0.09138 0.09626 Eigenvalues --- 0.10133 0.10353 0.10668 0.11185 0.11811 Eigenvalues --- 0.11869 0.12689 0.14573 0.18647 0.18984 Eigenvalues --- 0.24046 0.25482 0.25826 0.25893 0.28674 Eigenvalues --- 0.29481 0.29894 0.30418 0.31518 0.31914 Eigenvalues --- 0.31953 0.32778 0.34003 0.35272 0.35275 Eigenvalues --- 0.35973 0.36065 0.37820 0.38795 0.39236 Eigenvalues --- 0.41538 0.41610 0.43861 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56629 -0.56353 0.17489 -0.16599 -0.15807 D17 R5 D51 D13 D75 1 0.15095 0.12271 -0.11817 0.11633 0.11466 RFO step: Lambda0=6.780207838D-08 Lambda=-2.31949718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588711 RMS(Int)= 0.00002127 Iteration 2 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06683 -0.00004 0.00000 -0.00020 -0.00020 2.06663 R2 2.08732 -0.00003 0.00000 -0.00013 -0.00013 2.08719 R3 2.68820 -0.00075 0.00000 -0.00410 -0.00410 2.68411 R4 2.68043 0.00090 0.00000 0.00446 0.00446 2.68489 R5 2.61262 0.00048 0.00000 0.00158 0.00158 2.61420 R6 2.04374 -0.00001 0.00000 -0.00019 -0.00019 2.04355 R7 2.63267 -0.00005 0.00000 -0.00056 -0.00057 2.63211 R8 4.33953 0.00007 0.00000 0.00783 0.00782 4.34736 R9 2.04322 0.00000 0.00000 0.00028 0.00028 2.04350 R10 2.63251 -0.00047 0.00000 -0.00049 -0.00048 2.63203 R11 4.35739 0.00013 0.00000 -0.00728 -0.00728 4.35010 R12 2.86165 0.00015 0.00000 0.00058 0.00058 2.86224 R13 2.61187 0.00023 0.00000 0.00116 0.00116 2.61303 R14 2.05766 0.00001 0.00000 0.00010 0.00010 2.05776 R15 2.94482 -0.00029 0.00000 -0.00131 -0.00130 2.94351 R16 2.07539 0.00002 0.00000 0.00014 0.00014 2.07552 R17 2.07635 0.00002 0.00000 -0.00005 -0.00005 2.07630 R18 2.86188 0.00021 0.00000 0.00041 0.00041 2.86229 R19 2.07561 0.00002 0.00000 -0.00008 -0.00008 2.07553 R20 2.07618 -0.00001 0.00000 0.00010 0.00010 2.07628 R21 2.61320 0.00006 0.00000 -0.00006 -0.00006 2.61315 R22 2.05787 0.00001 0.00000 -0.00010 -0.00010 2.05777 R23 2.66794 -0.00015 0.00000 -0.00069 -0.00070 2.66724 R24 2.05423 0.00001 0.00000 0.00006 0.00006 2.05428 R25 2.05436 -0.00001 0.00000 -0.00006 -0.00006 2.05430 A1 1.92917 0.00006 0.00000 0.00070 0.00070 1.92987 A2 1.90979 0.00010 0.00000 0.00267 0.00267 1.91245 A3 1.91432 -0.00019 0.00000 -0.00218 -0.00218 1.91214 A4 1.91966 -0.00040 0.00000 -0.00186 -0.00185 1.91780 A5 1.91762 0.00022 0.00000 0.00027 0.00028 1.91789 A6 1.87243 0.00022 0.00000 0.00038 0.00038 1.87281 A7 2.21946 0.00000 0.00000 0.00121 0.00120 2.22066 A8 1.90019 0.00005 0.00000 0.00150 0.00150 1.90169 A9 1.87068 -0.00002 0.00000 -0.00202 -0.00204 1.86864 A10 2.03225 -0.00004 0.00000 -0.00001 -0.00002 2.03224 A11 1.54747 -0.00002 0.00000 -0.00151 -0.00150 1.54597 A12 1.78715 0.00000 0.00000 -0.00156 -0.00155 1.78560 A13 2.22268 0.00001 0.00000 -0.00144 -0.00146 2.22123 A14 1.90329 0.00001 0.00000 -0.00164 -0.00164 1.90165 A15 1.86630 -0.00010 0.00000 0.00181 0.00179 1.86809 A16 2.03380 -0.00006 0.00000 -0.00136 -0.00138 2.03242 A17 1.54298 0.00006 0.00000 0.00241 0.00242 1.54540 A18 1.78099 0.00014 0.00000 0.00446 0.00447 1.78546 A19 1.84626 0.00018 0.00000 0.00167 0.00167 1.84793 A20 1.85002 -0.00046 0.00000 -0.00232 -0.00232 1.84770 A21 1.64313 0.00008 0.00000 0.00035 0.00034 1.64348 A22 1.69857 -0.00004 0.00000 -0.00001 -0.00001 1.69855 A23 1.73378 -0.00001 0.00000 0.00241 0.00242 1.73620 A24 2.10546 -0.00004 0.00000 0.00059 0.00059 2.10605 A25 2.02450 0.00003 0.00000 -0.00073 -0.00072 2.02378 A26 2.07802 0.00000 0.00000 -0.00096 -0.00096 2.07706 A27 1.96933 -0.00001 0.00000 -0.00010 -0.00012 1.96921 A28 1.92294 0.00004 0.00000 -0.00015 -0.00014 1.92279 A29 1.88548 0.00003 0.00000 0.00048 0.00049 1.88596 A30 1.93693 -0.00002 0.00000 -0.00027 -0.00026 1.93667 A31 1.90587 -0.00006 0.00000 -0.00035 -0.00034 1.90553 A32 1.83781 0.00003 0.00000 0.00045 0.00044 1.83825 A33 1.96845 0.00010 0.00000 0.00075 0.00073 1.96918 A34 1.93678 -0.00005 0.00000 -0.00015 -0.00014 1.93663 A35 1.90663 -0.00010 0.00000 -0.00107 -0.00106 1.90557 A36 1.92198 0.00002 0.00000 0.00078 0.00079 1.92277 A37 1.88673 -0.00001 0.00000 -0.00077 -0.00076 1.88597 A38 1.83792 0.00004 0.00000 0.00038 0.00038 1.83830 A39 1.64384 0.00002 0.00000 0.00014 0.00013 1.64397 A40 1.70053 -0.00002 0.00000 -0.00149 -0.00149 1.69904 A41 1.73737 -0.00004 0.00000 -0.00126 -0.00125 1.73612 A42 2.10666 -0.00003 0.00000 -0.00074 -0.00074 2.10592 A43 2.02290 0.00002 0.00000 0.00075 0.00075 2.02365 A44 2.07588 0.00003 0.00000 0.00107 0.00106 2.07694 A45 2.06846 0.00000 0.00000 0.00042 0.00042 2.06888 A46 2.09645 0.00001 0.00000 0.00025 0.00025 2.09669 A47 2.09016 0.00000 0.00000 0.00009 0.00009 2.09025 A48 2.06907 0.00003 0.00000 -0.00005 -0.00006 2.06900 A49 2.09704 0.00001 0.00000 -0.00038 -0.00038 2.09666 A50 2.09046 -0.00003 0.00000 -0.00022 -0.00021 2.09024 D1 2.37101 -0.00002 0.00000 0.00076 0.00076 2.37178 D2 -1.78982 -0.00014 0.00000 0.00216 0.00216 -1.78766 D3 0.29532 0.00003 0.00000 0.00167 0.00168 0.29700 D4 -2.36894 -0.00012 0.00000 -0.00285 -0.00285 -2.37179 D5 1.79028 -0.00021 0.00000 -0.00249 -0.00249 1.78779 D6 -0.29617 0.00002 0.00000 -0.00064 -0.00064 -0.29681 D7 -0.01651 0.00008 0.00000 0.01538 0.01538 -0.00113 D8 2.58554 -0.00003 0.00000 0.00606 0.00606 2.59160 D9 -1.78433 0.00008 0.00000 0.01130 0.01131 -1.77302 D10 -2.60261 0.00006 0.00000 0.01016 0.01015 -2.59246 D11 -0.00056 -0.00005 0.00000 0.00083 0.00083 0.00027 D12 1.91276 0.00006 0.00000 0.00608 0.00608 1.91884 D13 1.75950 0.00004 0.00000 0.01223 0.01223 1.77172 D14 -1.92164 -0.00007 0.00000 0.00291 0.00291 -1.91873 D15 -0.00833 0.00004 0.00000 0.00816 0.00816 -0.00017 D16 0.18454 -0.00006 0.00000 -0.00040 -0.00040 0.18414 D17 -2.46851 -0.00008 0.00000 -0.00537 -0.00537 -2.47387 D18 2.16117 -0.00005 0.00000 -0.00283 -0.00284 2.15833 D19 -1.12104 0.00005 0.00000 -0.00594 -0.00593 -1.12697 D20 1.00345 0.00001 0.00000 -0.00692 -0.00691 0.99654 D21 3.11732 0.00003 0.00000 -0.00653 -0.00652 3.11080 D22 1.12527 0.00004 0.00000 -0.00566 -0.00565 1.11962 D23 -3.03342 0.00001 0.00000 -0.00663 -0.00663 -3.04005 D24 -0.91955 0.00002 0.00000 -0.00624 -0.00624 -0.92580 D25 -3.11937 -0.00001 0.00000 -0.00615 -0.00615 -3.12552 D26 -0.99488 -0.00004 0.00000 -0.00713 -0.00713 -1.00200 D27 1.11899 -0.00003 0.00000 -0.00674 -0.00674 1.11225 D28 -0.18292 -0.00001 0.00000 -0.00171 -0.00171 -0.18463 D29 2.48467 -0.00009 0.00000 -0.00992 -0.00991 2.47475 D30 -2.15294 0.00003 0.00000 -0.00520 -0.00519 -2.15812 D31 1.13389 -0.00005 0.00000 -0.00660 -0.00662 1.12727 D32 -0.98892 -0.00002 0.00000 -0.00727 -0.00728 -0.99619 D33 -3.10358 -0.00001 0.00000 -0.00687 -0.00688 -3.11046 D34 -1.11326 -0.00006 0.00000 -0.00633 -0.00634 -1.11959 D35 3.04712 -0.00003 0.00000 -0.00700 -0.00700 3.04012 D36 0.93246 -0.00002 0.00000 -0.00660 -0.00660 0.92586 D37 3.13132 -0.00002 0.00000 -0.00582 -0.00583 3.12550 D38 1.00852 0.00001 0.00000 -0.00649 -0.00649 1.00203 D39 -1.10614 0.00003 0.00000 -0.00609 -0.00609 -1.11223 D40 -1.20565 -0.00003 0.00000 -0.00771 -0.00770 -1.21336 D41 0.96992 -0.00003 0.00000 -0.00825 -0.00825 0.96166 D42 2.96890 0.00004 0.00000 -0.00754 -0.00753 2.96137 D43 0.55772 -0.00003 0.00000 -0.00740 -0.00740 0.55033 D44 2.73329 -0.00004 0.00000 -0.00794 -0.00794 2.72535 D45 -1.55091 0.00003 0.00000 -0.00722 -0.00722 -1.55814 D46 -2.99451 -0.00007 0.00000 -0.01048 -0.01047 -3.00498 D47 -0.81894 -0.00007 0.00000 -0.01102 -0.01102 -0.82996 D48 1.18004 0.00000 0.00000 -0.01030 -0.01030 1.16974 D49 1.15327 0.00007 0.00000 -0.00121 -0.00122 1.15205 D50 -1.74198 0.00007 0.00000 0.00176 0.00176 -1.74022 D51 -0.57899 0.00001 0.00000 -0.00175 -0.00175 -0.58074 D52 2.80894 0.00000 0.00000 0.00122 0.00123 2.81017 D53 2.98559 0.00004 0.00000 0.00135 0.00135 2.98694 D54 0.09034 0.00003 0.00000 0.00433 0.00433 0.09467 D55 -0.01008 -0.00002 0.00000 0.01028 0.01028 0.00020 D56 2.15579 0.00005 0.00000 0.01176 0.01175 2.16754 D57 -2.10858 0.00000 0.00000 0.01150 0.01150 -2.09708 D58 -2.17798 -0.00005 0.00000 0.01076 0.01077 -2.16721 D59 -0.01212 0.00002 0.00000 0.01224 0.01224 0.00012 D60 2.00670 -0.00003 0.00000 0.01198 0.01199 2.01869 D61 2.08689 -0.00003 0.00000 0.01058 0.01058 2.09747 D62 -2.03043 0.00004 0.00000 0.01206 0.01205 -2.01838 D63 -0.01161 -0.00001 0.00000 0.01180 0.01180 0.00019 D64 1.22146 0.00003 0.00000 -0.00774 -0.00774 1.21371 D65 -0.54490 0.00005 0.00000 -0.00593 -0.00593 -0.55083 D66 3.01443 0.00000 0.00000 -0.00895 -0.00895 3.00548 D67 -0.95252 0.00001 0.00000 -0.00869 -0.00869 -0.96122 D68 -2.71888 0.00003 0.00000 -0.00688 -0.00688 -2.72576 D69 0.84044 -0.00003 0.00000 -0.00990 -0.00990 0.83055 D70 -2.95183 -0.00004 0.00000 -0.00913 -0.00914 -2.96097 D71 1.56500 -0.00002 0.00000 -0.00732 -0.00732 1.55768 D72 -1.15886 -0.00007 0.00000 -0.01034 -0.01034 -1.16920 D73 -1.14986 -0.00010 0.00000 -0.00241 -0.00241 -1.15226 D74 1.73865 -0.00003 0.00000 0.00097 0.00098 1.73963 D75 0.58474 -0.00010 0.00000 -0.00335 -0.00335 0.58139 D76 -2.80994 -0.00003 0.00000 0.00004 0.00004 -2.80990 D77 -2.98699 -0.00004 0.00000 -0.00033 -0.00033 -2.98732 D78 -0.09848 0.00002 0.00000 0.00305 0.00305 -0.09543 D79 -0.00727 0.00004 0.00000 0.00691 0.00691 -0.00036 D80 2.88894 0.00005 0.00000 0.00392 0.00392 2.89285 D81 -2.89671 -0.00003 0.00000 0.00351 0.00351 -2.89320 D82 -0.00051 -0.00002 0.00000 0.00052 0.00052 0.00001 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.023341 0.001800 NO RMS Displacement 0.005886 0.001200 NO Predicted change in Energy=-1.161723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578616 -0.000329 0.173250 2 6 0 -0.715965 -0.692766 -0.871597 3 6 0 -0.716474 0.690608 -0.873142 4 1 0 -2.873977 0.000503 1.226223 5 1 0 -0.387182 -1.347866 -1.666690 6 1 0 -0.387424 1.344644 -1.668963 7 1 0 -3.469417 -0.001091 -0.479725 8 8 0 -1.781587 1.143535 -0.098347 9 8 0 -1.780974 -1.144818 -0.096072 10 6 0 1.107577 1.366986 0.357487 11 6 0 2.115727 0.778685 -0.607728 12 6 0 2.115715 -0.778954 -0.606624 13 6 0 1.107327 -1.365841 0.359246 14 6 0 0.784414 -0.704366 1.529870 15 6 0 0.784344 0.707079 1.528834 16 1 0 0.969903 2.445843 0.303961 17 1 0 1.945006 1.170909 -1.619322 18 1 0 1.945109 -1.172574 -1.617701 19 1 0 0.970072 -2.444841 0.307468 20 1 0 0.317366 -1.243419 2.350254 21 1 0 0.317249 1.247287 2.348443 22 1 0 3.112930 1.139831 -0.320728 23 1 0 3.112833 -1.139753 -0.318934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245138 0.000000 3 C 2.244973 1.383375 0.000000 4 H 1.093614 3.088444 3.088430 0.000000 5 H 3.162850 1.081400 2.212131 4.046133 0.000000 6 H 3.162914 2.212414 1.081374 4.046204 2.692511 7 H 1.104491 2.865916 2.865645 1.806878 3.566912 8 O 1.420368 2.259528 1.392809 2.062601 3.257475 9 O 1.420782 1.392850 2.259598 2.062736 2.109674 10 C 3.935926 3.013060 2.301976 4.298227 3.701624 11 C 4.822204 3.202074 2.845973 5.372717 3.450822 12 C 4.821951 2.845356 3.201865 5.372515 2.777030 13 C 3.935149 2.300521 3.012310 4.297596 2.517598 14 C 3.694057 2.831663 3.158018 3.738030 3.464784 15 C 3.694257 3.157936 2.832351 3.738200 3.975757 16 H 4.311941 3.751661 2.703755 4.648190 4.485240 17 H 5.004825 3.333639 2.805521 5.717480 3.433013 18 H 5.004573 2.805032 3.333142 5.717308 2.339383 19 H 4.311246 2.702347 3.750908 4.647637 2.634918 20 H 3.830318 3.428019 3.898662 3.604922 4.079600 21 H 3.830672 3.898717 3.428860 3.605242 4.832425 22 H 5.825605 4.280456 3.895035 6.287621 4.500115 23 H 5.825215 3.894217 4.280299 6.287256 3.756310 6 7 8 9 10 6 H 0.000000 7 H 3.567068 0.000000 8 O 2.109733 2.074701 0.000000 9 O 3.257820 2.075124 2.288354 0.000000 10 C 2.518337 4.849889 2.933425 3.854685 0.000000 11 C 2.777101 5.640768 3.947359 4.375606 1.514630 12 C 3.450208 5.640467 4.375303 3.946986 2.559476 13 C 3.700627 4.849021 3.853853 2.932311 2.732828 14 C 3.975447 4.756904 3.556710 3.069022 2.401961 15 C 3.464886 4.757130 3.069563 3.556781 1.382755 16 H 2.635793 5.129250 3.070596 4.540946 1.088922 17 H 2.339418 5.655815 4.025123 4.643900 2.155807 18 H 3.432160 5.655480 4.643389 4.024900 3.324484 19 H 4.484336 5.128415 4.540127 3.069390 3.814635 20 H 4.832071 4.887932 4.012331 3.224478 3.377836 21 H 4.079901 4.888334 3.225315 4.012524 2.145426 22 H 3.756616 6.682385 4.899568 5.405588 2.129088 23 H 4.499623 6.681947 5.405313 4.898881 3.280601 11 12 13 14 15 11 C 0.000000 12 C 1.557640 0.000000 13 C 2.559473 1.514658 0.000000 14 C 2.922526 2.518439 1.382817 0.000000 15 C 2.518453 2.922503 2.401926 1.411444 0.000000 16 H 2.218897 3.541380 3.814561 3.385421 2.134959 17 H 1.098320 2.203784 3.324385 3.844612 3.387205 18 H 2.203762 1.098325 2.155818 3.387276 3.844626 19 H 3.541360 2.218838 1.088927 2.134945 3.385384 20 H 4.009073 3.491836 2.145493 1.087080 2.167312 21 H 3.491856 4.009059 3.377804 2.167314 1.087089 22 H 1.098731 2.181264 3.280731 3.499680 3.005073 23 H 2.181291 1.098720 2.129107 3.004858 3.499556 16 17 18 19 20 16 H 0.000000 17 H 2.505055 0.000000 18 H 4.211502 2.343484 0.000000 19 H 4.890685 4.211492 2.505122 0.000000 20 H 4.268932 4.922979 4.289433 2.458133 0.000000 21 H 2.458130 4.289357 4.923002 4.268907 2.490706 22 H 2.586207 1.746814 2.897095 4.223310 4.541938 23 H 4.223346 2.897238 1.746841 2.585934 3.866516 21 22 23 21 H 0.000000 22 H 3.866763 0.000000 23 H 4.541822 2.279585 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586989 -0.000460 0.209305 2 6 0 0.755776 0.691937 -0.889735 3 6 0 0.755868 -0.691437 -0.890447 4 1 0 2.851569 -0.000753 1.270430 5 1 0 0.450498 1.346663 -1.694450 6 1 0 0.449908 -1.345848 -1.695123 7 1 0 3.496421 -0.000372 -0.417460 8 8 0 1.797823 -1.144235 -0.084704 9 8 0 1.797906 1.144118 -0.083801 10 6 0 -1.103461 -1.366500 0.286957 11 6 0 -2.082888 -0.778461 -0.707546 12 6 0 -2.082389 0.779179 -0.707364 13 6 0 -1.102352 1.366327 0.287107 14 6 0 -0.813876 0.705454 1.467027 15 6 0 -0.814246 -0.705991 1.466828 16 1 0 -0.964647 -2.445432 0.238100 17 1 0 -1.882920 -1.171346 -1.713508 18 1 0 -1.882290 1.172137 -1.713277 19 1 0 -0.963288 2.445253 0.238708 20 1 0 -0.370729 1.244853 2.300341 21 1 0 -0.371390 -1.245854 2.300007 22 1 0 -3.088144 -1.139119 -0.449485 23 1 0 -3.087339 1.140466 -0.449037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530134 0.9988828 0.9273415 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 649.1103871283 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001410 0.000064 0.000057 Ang= -0.16 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) = -500.490586298 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010078 -0.000143673 -0.000065722 2 6 -0.000055440 0.000010457 -0.000026927 3 6 -0.000047208 -0.000028000 0.000034770 4 1 0.000006323 0.000008603 -0.000000252 5 1 0.000006192 0.000000472 -0.000000870 6 1 -0.000013448 -0.000008227 -0.000008198 7 1 -0.000010191 -0.000022568 0.000005534 8 8 0.000116926 0.000097190 0.000025454 9 8 -0.000001580 0.000088758 0.000039304 10 6 -0.000009101 -0.000017253 -0.000000876 11 6 0.000004039 0.000015347 0.000005833 12 6 -0.000009000 -0.000010285 -0.000000523 13 6 0.000016509 0.000008123 0.000025757 14 6 -0.000008883 -0.000011401 -0.000020892 15 6 -0.000005334 0.000013054 -0.000009247 16 1 0.000008233 0.000000921 0.000005385 17 1 -0.000000265 0.000003285 -0.000000305 18 1 0.000001818 -0.000003966 0.000001745 19 1 -0.000001597 -0.000000032 0.000000510 20 1 -0.000000288 -0.000000360 0.000000086 21 1 -0.000000894 -0.000001666 -0.000001469 22 1 -0.000003744 0.000006744 -0.000005514 23 1 -0.000003142 -0.000005523 -0.000003582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143673 RMS 0.000031979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098053 RMS 0.000014735 Search for a saddle point. Step number 18 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 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03850 0.00046 0.00365 0.00397 0.00543 Eigenvalues --- 0.01343 0.01463 0.01497 0.01621 0.02318 Eigenvalues --- 0.02421 0.02549 0.02838 0.03164 0.03540 Eigenvalues --- 0.03644 0.04085 0.04359 0.04714 0.05151 Eigenvalues --- 0.05204 0.05471 0.06811 0.07239 0.07473 Eigenvalues --- 0.07515 0.07961 0.08547 0.09115 0.09620 Eigenvalues --- 0.10203 0.10373 0.10668 0.11216 0.11812 Eigenvalues --- 0.11869 0.12691 0.14573 0.18651 0.18980 Eigenvalues --- 0.24124 0.25484 0.25828 0.25894 0.28670 Eigenvalues --- 0.29485 0.29894 0.30417 0.31518 0.31914 Eigenvalues --- 0.31955 0.32783 0.34005 0.35272 0.35275 Eigenvalues --- 0.35973 0.36065 0.37847 0.38795 0.39247 Eigenvalues --- 0.41539 0.41604 0.43860 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56661 0.56328 -0.17323 0.16833 0.15598 D17 R5 D51 D13 D75 1 -0.15233 -0.12260 0.11684 -0.11504 -0.11504 RFO step: Lambda0=2.162887969D-09 Lambda=-4.23925011D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080418 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06663 0.00000 0.00000 -0.00005 -0.00005 2.06658 R2 2.08719 0.00001 0.00000 0.00004 0.00004 2.08722 R3 2.68411 0.00009 0.00000 0.00048 0.00048 2.68459 R4 2.68489 -0.00010 0.00000 -0.00059 -0.00059 2.68430 R5 2.61420 -0.00002 0.00000 -0.00001 -0.00001 2.61419 R6 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R7 2.63211 -0.00004 0.00000 -0.00004 -0.00004 2.63207 R8 4.34736 0.00000 0.00000 0.00090 0.00090 4.34825 R9 2.04350 0.00000 0.00000 0.00004 0.00004 2.04354 R10 2.63203 -0.00005 0.00000 0.00003 0.00003 2.63206 R11 4.35010 -0.00001 0.00000 -0.00121 -0.00121 4.34890 R12 2.86224 -0.00001 0.00000 0.00001 0.00001 2.86224 R13 2.61303 -0.00001 0.00000 0.00001 0.00001 2.61304 R14 2.05776 0.00000 0.00000 0.00001 0.00001 2.05778 R15 2.94351 0.00002 0.00000 0.00003 0.00003 2.94354 R16 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R17 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R18 2.86229 -0.00001 0.00000 -0.00006 -0.00006 2.86223 R19 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R20 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R21 2.61315 -0.00002 0.00000 -0.00009 -0.00009 2.61305 R22 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R23 2.66724 0.00000 0.00000 0.00001 0.00001 2.66725 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 A1 1.92987 0.00000 0.00000 0.00008 0.00008 1.92995 A2 1.91245 -0.00002 0.00000 -0.00033 -0.00033 1.91213 A3 1.91214 -0.00001 0.00000 0.00012 0.00012 1.91226 A4 1.91780 0.00003 0.00000 0.00018 0.00018 1.91799 A5 1.91789 -0.00001 0.00000 0.00003 0.00003 1.91792 A6 1.87281 0.00001 0.00000 -0.00009 -0.00009 1.87272 A7 2.22066 0.00000 0.00000 0.00022 0.00022 2.22088 A8 1.90169 0.00001 0.00000 -0.00007 -0.00007 1.90162 A9 1.86864 0.00000 0.00000 -0.00019 -0.00019 1.86846 A10 2.03224 0.00000 0.00000 0.00026 0.00026 2.03249 A11 1.54597 0.00001 0.00000 0.00008 0.00008 1.54605 A12 1.78560 -0.00002 0.00000 -0.00069 -0.00069 1.78491 A13 2.22123 -0.00001 0.00000 -0.00030 -0.00030 2.22093 A14 1.90165 0.00002 0.00000 -0.00002 -0.00002 1.90163 A15 1.86809 0.00000 0.00000 0.00020 0.00020 1.86829 A16 2.03242 0.00000 0.00000 0.00007 0.00007 2.03249 A17 1.54540 0.00001 0.00000 0.00034 0.00034 1.54574 A18 1.78546 -0.00003 0.00000 -0.00012 -0.00012 1.78534 A19 1.84793 -0.00005 0.00000 -0.00052 -0.00052 1.84741 A20 1.84770 0.00000 0.00000 -0.00019 -0.00019 1.84751 A21 1.64348 0.00001 0.00000 0.00018 0.00018 1.64365 A22 1.69855 -0.00001 0.00000 -0.00007 -0.00007 1.69848 A23 1.73620 0.00000 0.00000 0.00020 0.00020 1.73640 A24 2.10605 0.00001 0.00000 0.00013 0.00013 2.10617 A25 2.02378 0.00000 0.00000 -0.00015 -0.00015 2.02363 A26 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 A27 1.96921 -0.00001 0.00000 -0.00003 -0.00003 1.96918 A28 1.92279 0.00000 0.00000 -0.00010 -0.00010 1.92270 A29 1.88596 0.00000 0.00000 0.00007 0.00007 1.88603 A30 1.93667 0.00000 0.00000 0.00002 0.00002 1.93669 A31 1.90553 0.00001 0.00000 0.00008 0.00008 1.90561 A32 1.83825 0.00000 0.00000 -0.00004 -0.00004 1.83821 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.93663 0.00000 0.00000 0.00004 0.00004 1.93667 A35 1.90557 0.00000 0.00000 0.00000 0.00000 1.90557 A36 1.92277 0.00000 0.00000 0.00006 0.00006 1.92283 A37 1.88597 0.00000 0.00000 -0.00009 -0.00009 1.88587 A38 1.83830 0.00000 0.00000 -0.00001 -0.00001 1.83829 A39 1.64397 0.00001 0.00000 0.00015 0.00015 1.64412 A40 1.69904 -0.00001 0.00000 -0.00033 -0.00033 1.69871 A41 1.73612 0.00000 0.00000 -0.00010 -0.00010 1.73602 A42 2.10592 0.00001 0.00000 -0.00003 -0.00003 2.10589 A43 2.02365 0.00000 0.00000 0.00011 0.00011 2.02376 A44 2.07694 0.00000 0.00000 0.00004 0.00004 2.07698 A45 2.06888 0.00000 0.00000 0.00003 0.00003 2.06891 A46 2.09669 0.00000 0.00000 0.00003 0.00003 2.09672 A47 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A48 2.06900 0.00000 0.00000 -0.00004 -0.00004 2.06896 A49 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A50 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 D1 2.37178 0.00001 0.00000 0.00234 0.00234 2.37412 D2 -1.78766 0.00001 0.00000 0.00235 0.00235 -1.78531 D3 0.29700 0.00002 0.00000 0.00243 0.00243 0.29943 D4 -2.37179 0.00000 0.00000 -0.00213 -0.00213 -2.37392 D5 1.78779 0.00001 0.00000 -0.00232 -0.00232 1.78547 D6 -0.29681 -0.00002 0.00000 -0.00251 -0.00251 -0.29932 D7 -0.00113 0.00001 0.00000 0.00124 0.00124 0.00011 D8 2.59160 0.00002 0.00000 0.00080 0.00080 2.59240 D9 -1.77302 0.00000 0.00000 0.00075 0.00075 -1.77227 D10 -2.59246 -0.00001 0.00000 0.00038 0.00038 -2.59208 D11 0.00027 0.00000 0.00000 -0.00006 -0.00006 0.00021 D12 1.91884 -0.00002 0.00000 -0.00011 -0.00011 1.91873 D13 1.77172 0.00002 0.00000 0.00129 0.00129 1.77301 D14 -1.91873 0.00003 0.00000 0.00085 0.00085 -1.91788 D15 -0.00017 0.00000 0.00000 0.00080 0.00080 0.00063 D16 0.18414 0.00002 0.00000 0.00161 0.00161 0.18575 D17 -2.47387 0.00001 0.00000 0.00085 0.00085 -2.47302 D18 2.15833 0.00001 0.00000 0.00105 0.00105 2.15938 D19 -1.12697 0.00000 0.00000 -0.00057 -0.00057 -1.12754 D20 0.99654 0.00000 0.00000 -0.00062 -0.00062 0.99592 D21 3.11080 0.00000 0.00000 -0.00070 -0.00070 3.11010 D22 1.11962 0.00000 0.00000 -0.00034 -0.00034 1.11928 D23 -3.04005 0.00000 0.00000 -0.00040 -0.00040 -3.04045 D24 -0.92580 0.00000 0.00000 -0.00047 -0.00047 -0.92627 D25 -3.12552 0.00000 0.00000 -0.00012 -0.00012 -3.12563 D26 -1.00200 0.00001 0.00000 -0.00017 -0.00017 -1.00218 D27 1.11225 0.00000 0.00000 -0.00025 -0.00025 1.11200 D28 -0.18463 0.00000 0.00000 -0.00142 -0.00142 -0.18605 D29 2.47475 0.00000 0.00000 -0.00193 -0.00193 2.47282 D30 -2.15812 0.00000 0.00000 -0.00158 -0.00158 -2.15970 D31 1.12727 0.00000 0.00000 -0.00067 -0.00067 1.12661 D32 -0.99619 -0.00001 0.00000 -0.00082 -0.00082 -0.99701 D33 -3.11046 0.00000 0.00000 -0.00075 -0.00075 -3.11121 D34 -1.11959 0.00000 0.00000 -0.00052 -0.00052 -1.12011 D35 3.04012 0.00000 0.00000 -0.00067 -0.00067 3.03945 D36 0.92586 0.00000 0.00000 -0.00060 -0.00060 0.92526 D37 3.12550 0.00001 0.00000 -0.00066 -0.00066 3.12484 D38 1.00203 0.00000 0.00000 -0.00081 -0.00081 1.00122 D39 -1.11223 0.00001 0.00000 -0.00074 -0.00075 -1.11298 D40 -1.21336 0.00001 0.00000 -0.00089 -0.00089 -1.21424 D41 0.96166 0.00001 0.00000 -0.00096 -0.00096 0.96071 D42 2.96137 0.00000 0.00000 -0.00102 -0.00102 2.96035 D43 0.55033 0.00000 0.00000 -0.00084 -0.00084 0.54949 D44 2.72535 0.00000 0.00000 -0.00091 -0.00091 2.72444 D45 -1.55814 -0.00001 0.00000 -0.00097 -0.00097 -1.55910 D46 -3.00498 0.00000 0.00000 -0.00117 -0.00117 -3.00615 D47 -0.82996 0.00000 0.00000 -0.00124 -0.00124 -0.83120 D48 1.16974 -0.00001 0.00000 -0.00130 -0.00130 1.16844 D49 1.15205 0.00001 0.00000 0.00007 0.00007 1.15212 D50 -1.74022 0.00001 0.00000 0.00024 0.00024 -1.73998 D51 -0.58074 0.00000 0.00000 -0.00013 -0.00013 -0.58087 D52 2.81017 0.00000 0.00000 0.00005 0.00005 2.81022 D53 2.98694 0.00000 0.00000 0.00023 0.00023 2.98717 D54 0.09467 0.00000 0.00000 0.00040 0.00040 0.09507 D55 0.00020 0.00000 0.00000 0.00117 0.00117 0.00137 D56 2.16754 0.00000 0.00000 0.00128 0.00128 2.16882 D57 -2.09708 0.00000 0.00000 0.00129 0.00129 -2.09579 D58 -2.16721 0.00000 0.00000 0.00130 0.00130 -2.16591 D59 0.00012 0.00000 0.00000 0.00142 0.00142 0.00154 D60 2.01869 0.00000 0.00000 0.00142 0.00142 2.02011 D61 2.09747 0.00000 0.00000 0.00129 0.00129 2.09877 D62 -2.01838 0.00000 0.00000 0.00141 0.00141 -2.01697 D63 0.00019 0.00000 0.00000 0.00141 0.00141 0.00160 D64 1.21371 0.00000 0.00000 -0.00105 -0.00105 1.21267 D65 -0.55083 0.00000 0.00000 -0.00074 -0.00074 -0.55157 D66 3.00548 0.00000 0.00000 -0.00106 -0.00106 3.00442 D67 -0.96122 -0.00001 0.00000 -0.00115 -0.00115 -0.96236 D68 -2.72576 0.00000 0.00000 -0.00084 -0.00084 -2.72660 D69 0.83055 0.00000 0.00000 -0.00116 -0.00116 0.82939 D70 -2.96097 0.00000 0.00000 -0.00111 -0.00111 -2.96208 D71 1.55768 0.00001 0.00000 -0.00081 -0.00081 1.55687 D72 -1.16920 0.00000 0.00000 -0.00112 -0.00112 -1.17033 D73 -1.15226 -0.00001 0.00000 -0.00019 -0.00019 -1.15246 D74 1.73963 0.00000 0.00000 0.00004 0.00004 1.73967 D75 0.58139 0.00000 0.00000 -0.00023 -0.00023 0.58116 D76 -2.80990 0.00000 0.00000 0.00000 0.00000 -2.80990 D77 -2.98732 0.00000 0.00000 0.00012 0.00012 -2.98721 D78 -0.09543 0.00000 0.00000 0.00035 0.00035 -0.09508 D79 -0.00036 0.00000 0.00000 0.00065 0.00065 0.00029 D80 2.89285 0.00000 0.00000 0.00048 0.00048 2.89333 D81 -2.89320 0.00000 0.00000 0.00041 0.00041 -2.89278 D82 0.00001 0.00000 0.00000 0.00024 0.00024 0.00025 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003781 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-2.109025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578706 -0.000710 0.173055 2 6 0 -0.716126 -0.692198 -0.871632 3 6 0 -0.716559 0.691170 -0.872218 4 1 0 -2.875708 -0.000377 1.225540 5 1 0 -0.387361 -1.346952 -1.667011 6 1 0 -0.388301 1.345498 -1.668155 7 1 0 -3.468445 -0.001203 -0.481397 8 8 0 -1.781122 1.143602 -0.096347 9 8 0 -1.780575 -1.144629 -0.095597 10 6 0 1.107716 1.366842 0.357271 11 6 0 2.115479 0.778430 -0.608286 12 6 0 2.116069 -0.779222 -0.606317 13 6 0 1.107427 -1.365951 0.359338 14 6 0 0.784337 -0.704370 1.529795 15 6 0 0.784667 0.707078 1.528757 16 1 0 0.970512 2.445773 0.303910 17 1 0 1.943814 1.170047 -1.619965 18 1 0 1.946259 -1.173507 -1.617256 19 1 0 0.969785 -2.444895 0.307472 20 1 0 0.317060 -1.243285 2.350141 21 1 0 0.317854 1.247425 2.348425 22 1 0 3.112728 1.140201 -0.322272 23 1 0 3.113149 -1.139476 -0.317789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244712 0.000000 3 C 2.244746 1.383368 0.000000 4 H 1.093588 3.088777 3.088811 0.000000 5 H 3.162311 1.081397 2.212241 4.046232 0.000000 6 H 3.162310 2.212266 1.081395 4.046239 2.692451 7 H 1.104511 2.864440 2.864437 1.806923 3.565081 8 O 1.420622 2.259523 1.392827 2.062569 3.257671 9 O 1.420472 1.392830 2.259519 2.062531 2.109816 10 C 3.936222 3.012681 2.301338 4.300099 3.701034 11 C 4.822129 3.201575 2.845648 5.374143 3.449979 12 C 4.822283 2.845926 3.202582 5.374024 2.777508 13 C 3.935247 2.300995 3.012541 4.298892 2.518103 14 C 3.694041 2.831676 3.157512 3.739533 3.464875 15 C 3.694749 3.157883 2.831715 3.740426 3.975629 16 H 4.312696 3.751467 2.703352 4.650426 4.484764 17 H 5.003876 3.332152 2.804644 5.717918 3.431016 18 H 5.005594 2.806405 3.335071 5.719186 2.340585 19 H 4.310905 2.702690 3.751043 4.648262 2.635509 20 H 3.830034 3.427972 3.897958 3.606011 4.079763 21 H 3.831467 3.898720 3.428115 3.607870 4.832375 22 H 5.825758 4.280141 3.894548 6.289516 4.499431 23 H 5.825369 3.894887 4.280808 6.288547 3.757261 6 7 8 9 10 6 H 0.000000 7 H 3.565009 0.000000 8 O 2.109809 2.075067 0.000000 9 O 3.257622 2.074891 2.288232 0.000000 10 C 2.518109 4.849347 2.932745 3.854193 0.000000 11 C 2.777373 5.639516 3.947016 4.374956 1.514633 12 C 3.451638 5.639833 4.375548 3.946921 2.559466 13 C 3.701336 4.848503 3.853469 2.931980 2.732795 14 C 3.975415 4.756626 3.555407 3.068306 2.401939 15 C 3.464633 4.757242 3.068353 3.556377 1.382762 16 H 2.635529 5.129204 3.070398 4.540823 1.088928 17 H 2.339201 5.653380 4.024582 4.642466 2.155748 18 H 3.434843 5.655395 4.644946 4.025614 3.324949 19 H 4.484928 5.127556 4.539589 3.068816 3.814557 20 H 4.831773 4.887784 4.010599 3.223576 3.377785 21 H 4.079361 4.889073 3.223878 4.012303 2.145422 22 H 3.756428 6.681315 4.899064 5.405206 2.129135 23 H 4.500970 6.681303 5.405124 4.898768 3.280106 11 12 13 14 15 11 C 0.000000 12 C 1.557654 0.000000 13 C 2.559461 1.514628 0.000000 14 C 2.922675 2.518350 1.382768 0.000000 15 C 2.518552 2.922372 2.401909 1.411449 0.000000 16 H 2.218802 3.541385 3.814585 3.385389 2.134911 17 H 1.098329 2.203816 3.323924 3.844323 3.387095 18 H 2.203795 1.098314 2.155829 3.387342 3.844905 19 H 3.541335 2.218883 1.088924 2.134922 3.385372 20 H 4.009231 3.491766 2.145466 1.087081 2.167313 21 H 3.491927 4.008912 3.377814 2.167318 1.087081 22 H 1.098721 2.181329 3.281254 3.500572 3.005623 23 H 2.181306 1.098726 2.129017 3.004372 3.498760 16 17 18 19 20 16 H 0.000000 17 H 2.505213 0.000000 18 H 4.212143 2.343556 0.000000 19 H 4.890669 4.210885 2.504896 0.000000 20 H 4.268865 4.922626 4.289452 2.458133 0.000000 21 H 2.458056 4.289272 4.923336 4.268926 2.490711 22 H 2.585675 1.746786 2.896702 4.223944 4.542968 23 H 4.222725 2.897741 1.746827 2.586326 3.866102 21 22 23 21 H 0.000000 22 H 3.867226 0.000000 23 H 4.540888 2.279681 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587224 0.000117 0.208346 2 6 0 0.755789 0.691585 -0.890038 3 6 0 0.755889 -0.691783 -0.890004 4 1 0 2.853684 0.000182 1.268975 5 1 0 0.450313 1.346064 -1.694874 6 1 0 0.450607 -1.346387 -1.694809 7 1 0 3.495506 0.000105 -0.420118 8 8 0 1.797470 -1.144124 -0.083492 9 8 0 1.797479 1.144108 -0.083763 10 6 0 -1.103328 -1.366469 0.286544 11 6 0 -2.082615 -0.778247 -0.707994 12 6 0 -2.082868 0.779407 -0.706726 13 6 0 -1.102409 1.366325 0.287419 14 6 0 -0.813447 0.705189 1.467015 15 6 0 -0.814104 -0.706260 1.466587 16 1 0 -0.964910 -2.445456 0.237644 17 1 0 -1.881882 -1.170355 -1.714117 18 1 0 -1.883813 1.173200 -1.712508 19 1 0 -0.963053 2.445212 0.239078 20 1 0 -0.369939 1.244357 2.300287 21 1 0 -0.371312 -1.246353 2.299641 22 1 0 -3.087805 -1.139651 -0.450762 23 1 0 -3.087780 1.140028 -0.447294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532606 0.9989862 0.9273925 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 649.1318349287 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000040 -0.000024 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) = -500.490586495 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000000942 0.000043212 -0.000000374 2 6 -0.000002639 0.000005728 -0.000009817 3 6 -0.000026037 0.000011044 -0.000013792 4 1 -0.000003143 -0.000001942 0.000001580 5 1 -0.000002361 0.000001725 -0.000002516 6 1 0.000003950 -0.000002109 -0.000000451 7 1 0.000000685 0.000011205 -0.000002428 8 8 0.000007162 -0.000037012 0.000010741 9 8 0.000025962 -0.000030447 0.000017366 10 6 0.000009816 0.000002015 0.000004687 11 6 -0.000005241 0.000005191 -0.000005178 12 6 0.000001615 -0.000002762 0.000000416 13 6 -0.000000716 -0.000002038 0.000005430 14 6 -0.000003033 0.000000309 0.000001776 15 6 0.000000591 -0.000001471 0.000000249 16 1 -0.000003325 0.000000044 0.000000252 17 1 0.000000929 0.000000694 -0.000000814 18 1 -0.000004663 0.000001080 -0.000001019 19 1 0.000006467 -0.000001212 0.000002222 20 1 -0.000000349 0.000000425 -0.000000853 21 1 -0.000003003 -0.000000996 -0.000002068 22 1 -0.000000544 0.000000962 -0.000000346 23 1 -0.000001183 -0.000003644 -0.000005063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043212 RMS 0.000010088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030834 RMS 0.000004846 Search for a saddle point. Step number 19 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 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03825 0.00069 0.00174 0.00393 0.00543 Eigenvalues --- 0.01343 0.01466 0.01496 0.01620 0.02322 Eigenvalues --- 0.02414 0.02550 0.02813 0.03160 0.03531 Eigenvalues --- 0.03641 0.04085 0.04359 0.04713 0.05127 Eigenvalues --- 0.05204 0.05470 0.06567 0.07239 0.07462 Eigenvalues --- 0.07515 0.07962 0.08547 0.09089 0.09615 Eigenvalues --- 0.10258 0.10395 0.10668 0.11267 0.11812 Eigenvalues --- 0.11870 0.12692 0.14572 0.18658 0.18961 Eigenvalues --- 0.24277 0.25477 0.25819 0.25894 0.28669 Eigenvalues --- 0.29496 0.29895 0.30417 0.31518 0.31907 Eigenvalues --- 0.31938 0.32784 0.34006 0.35272 0.35275 Eigenvalues --- 0.35973 0.36065 0.37859 0.38795 0.39253 Eigenvalues --- 0.41539 0.41591 0.43859 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.57091 0.55758 0.17256 -0.17232 -0.15131 D29 R5 D75 D51 D9 1 0.15001 -0.12262 -0.11617 0.11523 0.11512 RFO step: Lambda0=1.554713330D-09 Lambda=-1.55765979D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073749 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 0.00000 0.00000 -0.00004 -0.00004 2.06654 R2 2.08722 0.00000 0.00000 0.00003 0.00003 2.08726 R3 2.68459 -0.00003 0.00000 -0.00029 -0.00029 2.68429 R4 2.68430 0.00003 0.00000 0.00019 0.00019 2.68449 R5 2.61419 0.00000 0.00000 0.00009 0.00009 2.61427 R6 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R7 2.63207 0.00000 0.00000 0.00014 0.00014 2.63221 R8 4.34825 0.00000 0.00000 -0.00008 -0.00008 4.34817 R9 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R10 2.63206 -0.00002 0.00000 0.00007 0.00007 2.63213 R11 4.34890 0.00000 0.00000 -0.00054 -0.00054 4.34836 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R13 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R14 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R15 2.94354 0.00001 0.00000 0.00001 0.00001 2.94355 R16 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R18 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R19 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R20 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R21 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R22 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R23 2.66725 0.00000 0.00000 -0.00003 -0.00003 2.66722 R24 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R25 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 A1 1.92995 0.00000 0.00000 0.00015 0.00015 1.93009 A2 1.91213 0.00000 0.00000 0.00013 0.00013 1.91225 A3 1.91226 0.00000 0.00000 -0.00006 -0.00006 1.91219 A4 1.91799 -0.00001 0.00000 -0.00009 -0.00008 1.91790 A5 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A6 1.87272 0.00000 0.00000 -0.00017 -0.00017 1.87255 A7 2.22088 0.00000 0.00000 0.00000 0.00000 2.22088 A8 1.90162 0.00000 0.00000 -0.00007 -0.00007 1.90155 A9 1.86846 0.00000 0.00000 -0.00006 -0.00006 1.86840 A10 2.03249 0.00000 0.00000 0.00017 0.00017 2.03266 A11 1.54605 0.00000 0.00000 0.00011 0.00011 1.54615 A12 1.78491 -0.00001 0.00000 -0.00023 -0.00023 1.78468 A13 2.22093 0.00000 0.00000 -0.00003 -0.00003 2.22090 A14 1.90163 0.00000 0.00000 -0.00014 -0.00014 1.90149 A15 1.86829 0.00000 0.00000 0.00008 0.00008 1.86837 A16 2.03249 0.00000 0.00000 0.00024 0.00024 2.03273 A17 1.54574 0.00000 0.00000 0.00030 0.00030 1.54604 A18 1.78534 -0.00001 0.00000 -0.00055 -0.00055 1.78479 A19 1.84741 0.00001 0.00000 -0.00020 -0.00020 1.84721 A20 1.84751 -0.00001 0.00000 -0.00039 -0.00039 1.84711 A21 1.64365 0.00000 0.00000 0.00028 0.00028 1.64393 A22 1.69848 0.00000 0.00000 -0.00011 -0.00011 1.69837 A23 1.73640 0.00000 0.00000 -0.00009 -0.00009 1.73630 A24 2.10617 0.00000 0.00000 -0.00005 -0.00005 2.10613 A25 2.02363 0.00000 0.00000 0.00006 0.00006 2.02368 A26 2.07697 0.00000 0.00000 -0.00004 -0.00004 2.07693 A27 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A28 1.92270 0.00000 0.00000 0.00003 0.00003 1.92273 A29 1.88603 0.00000 0.00000 -0.00005 -0.00005 1.88599 A30 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A31 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A32 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A33 1.96918 0.00000 0.00000 0.00001 0.00001 1.96919 A34 1.93667 0.00000 0.00000 -0.00003 -0.00003 1.93664 A35 1.90557 0.00000 0.00000 0.00007 0.00007 1.90564 A36 1.92283 0.00000 0.00000 -0.00010 -0.00010 1.92273 A37 1.88587 0.00000 0.00000 0.00009 0.00009 1.88596 A38 1.83829 0.00000 0.00000 -0.00003 -0.00003 1.83826 A39 1.64412 0.00000 0.00000 -0.00012 -0.00012 1.64400 A40 1.69871 0.00000 0.00000 -0.00022 -0.00022 1.69849 A41 1.73602 0.00000 0.00000 0.00024 0.00024 1.73626 A42 2.10589 0.00000 0.00000 0.00015 0.00015 2.10604 A43 2.02376 0.00000 0.00000 -0.00008 -0.00008 2.02368 A44 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07696 A45 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A46 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 A47 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A48 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A49 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A50 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 D1 2.37412 0.00000 0.00000 0.00260 0.00260 2.37672 D2 -1.78531 0.00000 0.00000 0.00281 0.00281 -1.78250 D3 0.29943 0.00001 0.00000 0.00271 0.00271 0.30214 D4 -2.37392 0.00000 0.00000 -0.00268 -0.00268 -2.37660 D5 1.78547 -0.00001 0.00000 -0.00284 -0.00284 1.78262 D6 -0.29932 0.00000 0.00000 -0.00266 -0.00266 -0.30198 D7 0.00011 0.00000 0.00000 0.00006 0.00006 0.00017 D8 2.59240 0.00000 0.00000 0.00027 0.00026 2.59266 D9 -1.77227 -0.00001 0.00000 -0.00039 -0.00039 -1.77266 D10 -2.59208 -0.00001 0.00000 -0.00017 -0.00017 -2.59225 D11 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D12 1.91873 -0.00001 0.00000 -0.00062 -0.00062 1.91811 D13 1.77301 0.00000 0.00000 0.00016 0.00016 1.77317 D14 -1.91788 0.00001 0.00000 0.00036 0.00036 -1.91753 D15 0.00063 0.00000 0.00000 -0.00030 -0.00030 0.00034 D16 0.18575 0.00000 0.00000 0.00160 0.00160 0.18735 D17 -2.47302 0.00000 0.00000 0.00145 0.00145 -2.47157 D18 2.15938 0.00000 0.00000 0.00140 0.00140 2.16078 D19 -1.12754 0.00000 0.00000 0.00023 0.00023 -1.12731 D20 0.99592 0.00000 0.00000 0.00032 0.00032 0.99624 D21 3.11010 0.00000 0.00000 0.00030 0.00030 3.11039 D22 1.11928 0.00000 0.00000 0.00025 0.00025 1.11953 D23 -3.04045 0.00000 0.00000 0.00035 0.00035 -3.04010 D24 -0.92627 0.00000 0.00000 0.00032 0.00032 -0.92595 D25 -3.12563 0.00000 0.00000 0.00043 0.00043 -3.12521 D26 -1.00218 0.00000 0.00000 0.00052 0.00052 -1.00165 D27 1.11200 0.00000 0.00000 0.00050 0.00050 1.11250 D28 -0.18605 -0.00001 0.00000 -0.00170 -0.00170 -0.18775 D29 2.47282 0.00000 0.00000 -0.00160 -0.00160 2.47122 D30 -2.15970 0.00000 0.00000 -0.00148 -0.00148 -2.16118 D31 1.12661 0.00000 0.00000 0.00017 0.00017 1.12678 D32 -0.99701 0.00000 0.00000 0.00018 0.00018 -0.99683 D33 -3.11121 0.00000 0.00000 0.00027 0.00027 -3.11093 D34 -1.12011 0.00000 0.00000 0.00008 0.00008 -1.12004 D35 3.03945 0.00000 0.00000 0.00009 0.00009 3.03954 D36 0.92526 0.00000 0.00000 0.00018 0.00018 0.92544 D37 3.12484 0.00000 0.00000 -0.00019 -0.00019 3.12465 D38 1.00122 0.00000 0.00000 -0.00018 -0.00018 1.00104 D39 -1.11298 0.00000 0.00000 -0.00009 -0.00009 -1.11306 D40 -1.21424 0.00000 0.00000 0.00062 0.00062 -1.21362 D41 0.96071 0.00000 0.00000 0.00062 0.00062 0.96133 D42 2.96035 0.00000 0.00000 0.00065 0.00065 2.96100 D43 0.54949 0.00000 0.00000 0.00066 0.00066 0.55015 D44 2.72444 0.00000 0.00000 0.00066 0.00066 2.72510 D45 -1.55910 0.00000 0.00000 0.00069 0.00069 -1.55842 D46 -3.00615 0.00000 0.00000 0.00057 0.00057 -3.00558 D47 -0.83120 0.00000 0.00000 0.00057 0.00057 -0.83063 D48 1.16844 0.00000 0.00000 0.00060 0.00060 1.16904 D49 1.15212 0.00000 0.00000 0.00020 0.00020 1.15232 D50 -1.73998 0.00000 0.00000 0.00036 0.00036 -1.73962 D51 -0.58087 0.00000 0.00000 -0.00005 -0.00005 -0.58092 D52 2.81022 0.00000 0.00000 0.00011 0.00011 2.81033 D53 2.98717 0.00000 0.00000 0.00002 0.00002 2.98719 D54 0.09507 0.00000 0.00000 0.00018 0.00018 0.09525 D55 0.00137 0.00000 0.00000 -0.00097 -0.00097 0.00040 D56 2.16882 0.00000 0.00000 -0.00112 -0.00112 2.16770 D57 -2.09579 0.00000 0.00000 -0.00113 -0.00113 -2.09692 D58 -2.16591 0.00000 0.00000 -0.00099 -0.00099 -2.16690 D59 0.00154 0.00000 0.00000 -0.00115 -0.00115 0.00039 D60 2.02011 0.00000 0.00000 -0.00115 -0.00115 2.01895 D61 2.09877 0.00000 0.00000 -0.00103 -0.00103 2.09774 D62 -2.01697 0.00000 0.00000 -0.00118 -0.00118 -2.01815 D63 0.00160 0.00000 0.00000 -0.00119 -0.00119 0.00041 D64 1.21267 0.00000 0.00000 0.00053 0.00053 1.21320 D65 -0.55157 0.00000 0.00000 0.00083 0.00083 -0.55074 D66 3.00442 0.00000 0.00000 0.00072 0.00072 3.00514 D67 -0.96236 0.00000 0.00000 0.00064 0.00064 -0.96173 D68 -2.72660 0.00000 0.00000 0.00094 0.00094 -2.72566 D69 0.82939 0.00000 0.00000 0.00083 0.00083 0.83022 D70 -2.96208 0.00000 0.00000 0.00068 0.00068 -2.96140 D71 1.55687 0.00000 0.00000 0.00098 0.00098 1.55785 D72 -1.17033 0.00000 0.00000 0.00087 0.00087 -1.16946 D73 -1.15246 0.00000 0.00000 0.00001 0.00001 -1.15244 D74 1.73967 0.00000 0.00000 -0.00003 -0.00003 1.73964 D75 0.58116 0.00000 0.00000 -0.00023 -0.00023 0.58094 D76 -2.80990 0.00000 0.00000 -0.00027 -0.00027 -2.81016 D77 -2.98721 0.00000 0.00000 -0.00013 -0.00013 -2.98733 D78 -0.09508 0.00000 0.00000 -0.00017 -0.00017 -0.09525 D79 0.00029 0.00000 0.00000 -0.00017 -0.00017 0.00013 D80 2.89333 0.00000 0.00000 -0.00032 -0.00032 2.89301 D81 -2.89278 0.00000 0.00000 -0.00012 -0.00012 -2.89290 D82 0.00025 0.00000 0.00000 -0.00028 -0.00028 -0.00002 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004221 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-7.710357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578853 -0.000469 0.172859 2 6 0 -0.716208 -0.692441 -0.870971 3 6 0 -0.716529 0.690974 -0.871815 4 1 0 -2.877942 -0.000007 1.224732 5 1 0 -0.387884 -1.347373 -1.666398 6 1 0 -0.388650 1.345104 -1.668084 7 1 0 -3.467208 -0.000871 -0.483502 8 8 0 -1.780546 1.143469 -0.095163 9 8 0 -1.780213 -1.144572 -0.094018 10 6 0 1.107658 1.366819 0.357177 11 6 0 2.115627 0.778531 -0.608228 12 6 0 2.115922 -0.779125 -0.606732 13 6 0 1.107786 -1.365966 0.359393 14 6 0 0.784711 -0.704362 1.529846 15 6 0 0.784722 0.707072 1.528719 16 1 0 0.970218 2.445718 0.303773 17 1 0 1.944392 1.170477 -1.619845 18 1 0 1.945232 -1.173043 -1.617671 19 1 0 0.970479 -2.444964 0.307697 20 1 0 0.317636 -1.243335 2.350264 21 1 0 0.317633 1.247345 2.348272 22 1 0 3.112833 1.140039 -0.321719 23 1 0 3.113137 -1.139728 -0.319123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244516 0.000000 3 C 2.244479 1.383415 0.000000 4 H 1.093568 3.089422 3.089445 0.000000 5 H 3.161861 1.081405 2.212290 4.046531 0.000000 6 H 3.161745 2.212300 1.081405 4.046515 2.692478 7 H 1.104529 2.862936 2.862809 1.807013 3.562941 8 O 1.420466 2.259482 1.392865 2.062508 3.257696 9 O 1.420570 1.392905 2.259562 2.062556 2.109997 10 C 3.936218 3.012538 2.301053 4.301845 3.701127 11 C 4.822352 3.201887 2.845742 5.376020 3.450617 12 C 4.822341 2.845750 3.202223 5.375868 2.777560 13 C 3.935821 2.300953 3.012474 4.301242 2.518175 14 C 3.694650 2.831400 3.157318 3.742223 3.464740 15 C 3.694943 3.157521 2.831355 3.742656 3.975490 16 H 4.312410 3.751279 2.703007 4.651674 4.484814 17 H 5.004463 3.333176 2.805347 5.719839 3.432382 18 H 5.004825 2.805673 3.334041 5.719989 2.340127 19 H 4.311786 2.702871 3.751180 4.650711 2.635699 20 H 3.830856 3.427634 3.897799 3.608934 4.079480 21 H 3.831331 3.898092 3.427536 3.609700 4.831966 22 H 5.825861 4.280329 3.894647 6.291311 4.500044 23 H 5.825694 3.894674 4.280570 6.290905 3.757049 6 7 8 9 10 6 H 0.000000 7 H 3.562641 0.000000 8 O 2.110003 2.074886 0.000000 9 O 3.257701 2.075018 2.288041 0.000000 10 C 2.518153 4.848373 2.931931 3.853629 0.000000 11 C 2.777716 5.638357 3.946718 4.374963 1.514626 12 C 3.451333 5.638458 4.374989 3.946681 2.559452 13 C 3.701337 4.848147 3.853096 2.931746 2.732786 14 C 3.975406 4.756815 3.554670 3.067500 2.401924 15 C 3.464598 4.757008 3.067252 3.555383 1.382774 16 H 2.635545 5.127997 3.069480 4.540186 1.088928 17 H 2.340066 5.652323 4.024991 4.643305 2.155758 18 H 3.433746 5.652861 4.643886 4.025080 3.324523 19 H 4.485038 5.127636 4.539525 3.068991 3.814571 20 H 4.831768 4.888660 4.009902 3.222614 3.377785 21 H 4.079156 4.888969 3.222348 4.010862 2.145431 22 H 3.757012 6.680179 4.898622 5.404923 2.129097 23 H 4.500734 6.680192 5.404746 4.898528 3.280565 11 12 13 14 15 11 C 0.000000 12 C 1.557657 0.000000 13 C 2.559473 1.514634 0.000000 14 C 2.922614 2.518468 1.382772 0.000000 15 C 2.518523 2.922503 2.401912 1.411434 0.000000 16 H 2.218833 3.541365 3.814571 3.385361 2.134898 17 H 1.098322 2.203807 3.324280 3.844533 3.387187 18 H 2.203781 1.098318 2.155764 3.387231 3.844657 19 H 3.541356 2.218836 1.088926 2.134913 3.385370 20 H 4.009163 3.491868 2.145447 1.087077 2.167301 21 H 3.491914 4.009049 3.377777 2.167289 1.087076 22 H 1.098725 2.181343 3.280883 3.500037 3.005276 23 H 2.181359 1.098723 2.129084 3.004963 3.499530 16 17 18 19 20 16 H 0.000000 17 H 2.505107 0.000000 18 H 4.211654 2.343521 0.000000 19 H 4.890683 4.211334 2.504988 0.000000 20 H 4.268852 4.922863 4.289349 2.458087 0.000000 21 H 2.458036 4.289313 4.923014 4.268876 2.490681 22 H 2.585891 1.746800 2.897090 4.223516 4.542366 23 H 4.223212 2.897394 1.746808 2.586025 3.866676 21 22 23 21 H 0.000000 22 H 3.866977 0.000000 23 H 4.541801 2.279769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587545 -0.000075 0.207289 2 6 0 0.755753 0.691770 -0.889863 3 6 0 0.755772 -0.691645 -0.889992 4 1 0 2.856356 -0.000061 1.267303 5 1 0 0.450521 1.346364 -1.694709 6 1 0 0.450701 -1.346114 -1.695001 7 1 0 3.494352 -0.000208 -0.423335 8 8 0 1.796980 -1.143975 -0.082927 9 8 0 1.797154 1.144066 -0.082957 10 6 0 -1.103057 -1.366453 0.286543 11 6 0 -2.082797 -0.778440 -0.707661 12 6 0 -2.082767 0.779217 -0.706967 13 6 0 -1.102604 1.366333 0.287363 14 6 0 -0.813372 0.705261 1.466934 15 6 0 -0.813683 -0.706173 1.466525 16 1 0 -0.964398 -2.445409 0.237650 17 1 0 -1.882725 -1.170945 -1.713753 18 1 0 -1.883074 1.172575 -1.712798 19 1 0 -0.963618 2.445273 0.239075 20 1 0 -0.369882 1.244554 2.300129 21 1 0 -0.370409 -1.246127 2.299407 22 1 0 -3.087892 -1.139580 -0.449673 23 1 0 -3.087733 1.140189 -0.448248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534841 0.9990917 0.9274550 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 649.1514995334 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000043 -0.000012 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) = -500.490586520 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.000014595 -0.000031787 -0.000010099 2 6 -0.000015767 -0.000001124 0.000014074 3 6 0.000001704 -0.000017179 0.000008471 4 1 0.000003983 0.000001718 -0.000000491 5 1 -0.000004171 -0.000000344 -0.000000025 6 1 -0.000000860 0.000001962 0.000002424 7 1 -0.000003866 -0.000010028 0.000005190 8 8 0.000005658 0.000031299 -0.000002395 9 8 -0.000005121 0.000024371 -0.000007422 10 6 -0.000004344 -0.000000620 0.000002640 11 6 0.000002227 0.000000014 0.000002576 12 6 -0.000003576 -0.000002194 -0.000003255 13 6 0.000001774 0.000002131 -0.000003968 14 6 0.000005974 0.000001532 0.000000703 15 6 -0.000001338 -0.000001659 -0.000002538 16 1 0.000000834 0.000000038 -0.000001515 17 1 -0.000001367 0.000000110 -0.000001203 18 1 0.000000080 -0.000000753 -0.000001392 19 1 -0.000001685 0.000000194 -0.000000406 20 1 0.000001458 0.000000428 0.000000247 21 1 0.000003647 0.000000524 0.000001164 22 1 -0.000000370 0.000000300 -0.000001872 23 1 0.000000532 0.000001068 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031787 RMS 0.000007801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028618 RMS 0.000003958 Search for a saddle point. Step number 20 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 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03821 0.00063 0.00197 0.00372 0.00548 Eigenvalues --- 0.01343 0.01464 0.01495 0.01619 0.02321 Eigenvalues --- 0.02409 0.02549 0.02795 0.03158 0.03521 Eigenvalues --- 0.03638 0.04085 0.04358 0.04713 0.05107 Eigenvalues --- 0.05204 0.05467 0.06439 0.07239 0.07459 Eigenvalues --- 0.07515 0.07962 0.08547 0.09080 0.09607 Eigenvalues --- 0.10288 0.10418 0.10669 0.11294 0.11813 Eigenvalues --- 0.11870 0.12694 0.14572 0.18660 0.18940 Eigenvalues --- 0.24333 0.25478 0.25832 0.25894 0.28669 Eigenvalues --- 0.29501 0.29895 0.30418 0.31518 0.31907 Eigenvalues --- 0.31938 0.32791 0.34009 0.35272 0.35275 Eigenvalues --- 0.35973 0.36065 0.37863 0.38795 0.39256 Eigenvalues --- 0.41539 0.41591 0.43858 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56932 0.55859 0.17305 -0.17274 -0.15260 D29 R5 D75 D51 D9 1 0.15133 -0.12268 -0.11588 0.11560 0.11368 RFO step: Lambda0=1.183697931D-11 Lambda=-2.57491788D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025667 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68429 0.00002 0.00000 0.00011 0.00011 2.68441 R4 2.68449 -0.00003 0.00000 -0.00010 -0.00010 2.68439 R5 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63221 -0.00002 0.00000 -0.00009 -0.00009 2.63212 R8 4.34817 0.00000 0.00000 0.00016 0.00016 4.34833 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R11 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R22 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R23 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 A2 1.91225 -0.00001 0.00000 -0.00006 -0.00006 1.91219 A3 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A4 1.91790 0.00001 0.00000 0.00005 0.00005 1.91795 A5 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A6 1.87255 0.00001 0.00000 0.00006 0.00006 1.87261 A7 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A9 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A10 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A11 1.54615 0.00000 0.00000 -0.00010 -0.00010 1.54606 A12 1.78468 0.00000 0.00000 0.00014 0.00014 1.78482 A13 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22087 A14 1.90149 0.00000 0.00000 0.00006 0.00006 1.90156 A15 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03273 0.00000 0.00000 -0.00009 -0.00009 2.03264 A17 1.54604 0.00000 0.00000 0.00002 0.00002 1.54607 A18 1.78479 0.00000 0.00000 0.00004 0.00004 1.78484 A19 1.84721 -0.00002 0.00000 0.00000 -0.00001 1.84720 A20 1.84711 0.00000 0.00000 0.00009 0.00009 1.84721 A21 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A22 1.69837 0.00000 0.00000 0.00012 0.00012 1.69849 A23 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73627 A24 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A25 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A26 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A27 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A28 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A29 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A30 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A31 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A32 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A33 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.93664 0.00000 0.00000 0.00002 0.00002 1.93667 A35 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A36 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A37 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A38 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83824 A39 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A40 1.69849 0.00000 0.00000 -0.00001 -0.00001 1.69848 A41 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A42 2.10604 0.00000 0.00000 0.00003 0.00003 2.10608 A43 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A44 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A45 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A46 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A47 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A48 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A49 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A50 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 D1 2.37672 0.00000 0.00000 -0.00067 -0.00067 2.37605 D2 -1.78250 0.00000 0.00000 -0.00072 -0.00072 -1.78323 D3 0.30214 0.00000 0.00000 -0.00068 -0.00068 0.30146 D4 -2.37660 0.00000 0.00000 0.00053 0.00053 -2.37607 D5 1.78262 0.00001 0.00000 0.00059 0.00059 1.78321 D6 -0.30198 0.00000 0.00000 0.00050 0.00050 -0.30148 D7 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D8 2.59266 0.00000 0.00000 -0.00029 -0.00029 2.59237 D9 -1.77266 0.00000 0.00000 -0.00020 -0.00020 -1.77287 D10 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59240 D11 0.00024 0.00000 0.00000 -0.00027 -0.00027 -0.00003 D12 1.91811 0.00000 0.00000 -0.00019 -0.00019 1.91792 D13 1.77317 0.00000 0.00000 -0.00031 -0.00031 1.77285 D14 -1.91753 0.00000 0.00000 -0.00043 -0.00043 -1.91796 D15 0.00034 0.00000 0.00000 -0.00034 -0.00034 -0.00001 D16 0.18735 0.00000 0.00000 -0.00014 -0.00014 0.18721 D17 -2.47157 0.00000 0.00000 -0.00013 -0.00013 -2.47171 D18 2.16078 0.00000 0.00000 -0.00009 -0.00009 2.16069 D19 -1.12731 0.00000 0.00000 0.00026 0.00026 -1.12705 D20 0.99624 0.00000 0.00000 0.00028 0.00028 0.99652 D21 3.11039 0.00000 0.00000 0.00027 0.00027 3.11067 D22 1.11953 0.00000 0.00000 0.00023 0.00023 1.11976 D23 -3.04010 0.00000 0.00000 0.00025 0.00025 -3.03985 D24 -0.92595 0.00000 0.00000 0.00024 0.00024 -0.92571 D25 -3.12521 0.00000 0.00000 0.00020 0.00020 -3.12500 D26 -1.00165 0.00000 0.00000 0.00022 0.00022 -1.00143 D27 1.11250 0.00000 0.00000 0.00021 0.00021 1.11271 D28 -0.18775 0.00000 0.00000 0.00059 0.00059 -0.18716 D29 2.47122 0.00000 0.00000 0.00050 0.00050 2.47172 D30 -2.16118 0.00000 0.00000 0.00053 0.00053 -2.16065 D31 1.12678 0.00000 0.00000 0.00029 0.00029 1.12707 D32 -0.99683 0.00000 0.00000 0.00032 0.00032 -0.99650 D33 -3.11093 0.00000 0.00000 0.00028 0.00028 -3.11065 D34 -1.12004 0.00000 0.00000 0.00030 0.00030 -1.11973 D35 3.03954 0.00000 0.00000 0.00034 0.00034 3.03988 D36 0.92544 0.00000 0.00000 0.00030 0.00030 0.92573 D37 3.12465 0.00000 0.00000 0.00038 0.00038 3.12503 D38 1.00104 0.00000 0.00000 0.00042 0.00042 1.00146 D39 -1.11306 0.00000 0.00000 0.00038 0.00038 -1.11269 D40 -1.21362 0.00000 0.00000 0.00020 0.00020 -1.21342 D41 0.96133 0.00000 0.00000 0.00019 0.00019 0.96153 D42 2.96100 0.00000 0.00000 0.00020 0.00020 2.96120 D43 0.55015 0.00000 0.00000 0.00033 0.00033 0.55048 D44 2.72510 0.00000 0.00000 0.00033 0.00033 2.72543 D45 -1.55842 0.00000 0.00000 0.00033 0.00033 -1.55809 D46 -3.00558 0.00000 0.00000 0.00024 0.00024 -3.00534 D47 -0.83063 0.00000 0.00000 0.00023 0.00023 -0.83040 D48 1.16904 0.00000 0.00000 0.00024 0.00024 1.16927 D49 1.15232 0.00000 0.00000 0.00003 0.00003 1.15235 D50 -1.73962 0.00000 0.00000 -0.00007 -0.00007 -1.73969 D51 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D52 2.81033 0.00000 0.00000 -0.00014 -0.00014 2.81019 D53 2.98719 0.00000 0.00000 0.00006 0.00006 2.98725 D54 0.09525 0.00000 0.00000 -0.00003 -0.00003 0.09522 D55 0.00040 0.00000 0.00000 -0.00042 -0.00042 -0.00001 D56 2.16770 0.00000 0.00000 -0.00040 -0.00040 2.16731 D57 -2.09692 0.00000 0.00000 -0.00041 -0.00041 -2.09733 D58 -2.16690 0.00000 0.00000 -0.00042 -0.00042 -2.16733 D59 0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00001 D60 2.01895 0.00000 0.00000 -0.00041 -0.00041 2.01854 D61 2.09774 0.00000 0.00000 -0.00043 -0.00043 2.09731 D62 -2.01815 0.00000 0.00000 -0.00041 -0.00041 -2.01856 D63 0.00041 0.00000 0.00000 -0.00042 -0.00042 -0.00001 D64 1.21320 0.00000 0.00000 0.00023 0.00023 1.21343 D65 -0.55074 0.00000 0.00000 0.00028 0.00028 -0.55046 D66 3.00514 0.00000 0.00000 0.00020 0.00020 3.00534 D67 -0.96173 0.00000 0.00000 0.00020 0.00020 -0.96152 D68 -2.72566 0.00000 0.00000 0.00025 0.00025 -2.72541 D69 0.83022 0.00000 0.00000 0.00017 0.00017 0.83038 D70 -2.96140 0.00000 0.00000 0.00021 0.00021 -2.96119 D71 1.55785 0.00000 0.00000 0.00025 0.00025 1.55810 D72 -1.16946 0.00000 0.00000 0.00017 0.00017 -1.16928 D73 -1.15244 0.00000 0.00000 0.00009 0.00009 -1.15235 D74 1.73964 0.00000 0.00000 0.00004 0.00004 1.73968 D75 0.58094 0.00000 0.00000 0.00002 0.00002 0.58095 D76 -2.81016 0.00000 0.00000 -0.00004 -0.00004 -2.81020 D77 -2.98733 0.00000 0.00000 0.00010 0.00010 -2.98723 D78 -0.09525 0.00000 0.00000 0.00005 0.00005 -0.09520 D79 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00000 D80 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D81 -2.89290 0.00000 0.00000 -0.00007 -0.00007 -2.89297 D82 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.286879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5146 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5577 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0983 -DE/DX = 0.0 ! ! R17 R(11,22) 1.0987 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0983 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3828 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0889 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4114 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0871 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0871 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5863 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.564 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5606 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8877 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8911 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.289 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.247 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.951 -DE/DX = 0.0 ! ! A9 A(3,2,13) 107.0512 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4629 -DE/DX = 0.0 ! ! A11 A(5,2,13) 88.5881 -DE/DX = 0.0 ! ! A12 A(9,2,13) 102.2546 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2481 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9476 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.0497 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4667 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.5816 -DE/DX = 0.0 ! ! A18 A(8,3,10) 102.2612 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8372 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8318 -DE/DX = 0.0 ! ! A21 A(3,10,11) 94.1902 -DE/DX = 0.0 ! ! A22 A(3,10,15) 97.3097 -DE/DX = 0.0 ! ! A23 A(3,10,16) 99.4829 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.6722 -DE/DX = 0.0 ! ! A25 A(11,10,16) 115.9485 -DE/DX = 0.0 ! ! A26 A(15,10,16) 118.9993 -DE/DX = 0.0 ! ! A27 A(10,11,12) 112.825 -DE/DX = 0.0 ! ! A28 A(10,11,17) 110.1642 -DE/DX = 0.0 ! ! A29 A(10,11,22) 108.0591 -DE/DX = 0.0 ! ! A30 A(12,11,17) 110.9635 -DE/DX = 0.0 ! ! A31 A(12,11,22) 109.184 -DE/DX = 0.0 ! ! A32 A(17,11,22) 105.3233 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.826 -DE/DX = 0.0 ! ! A34 A(11,12,18) 110.9616 -DE/DX = 0.0 ! ! A35 A(11,12,23) 109.1853 -DE/DX = 0.0 ! ! A36 A(13,12,18) 110.1643 -DE/DX = 0.0 ! ! A37 A(13,12,23) 108.0576 -DE/DX = 0.0 ! ! A38 A(18,12,23) 105.3243 -DE/DX = 0.0 ! ! A39 A(2,13,12) 94.1943 -DE/DX = 0.0 ! ! A40 A(2,13,14) 97.3165 -DE/DX = 0.0 ! ! A41 A(2,13,19) 99.4801 -DE/DX = 0.0 ! ! A42 A(12,13,14) 120.6673 -DE/DX = 0.0 ! ! A43 A(12,13,19) 115.9483 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.0009 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.5408 -DE/DX = 0.0 ! ! A46 A(13,14,20) 120.1314 -DE/DX = 0.0 ! ! A47 A(15,14,20) 119.7626 -DE/DX = 0.0 ! ! A48 A(10,15,14) 118.5416 -DE/DX = 0.0 ! ! A49 A(10,15,21) 120.1298 -DE/DX = 0.0 ! ! A50 A(14,15,21) 119.7615 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1759 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1299 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.3113 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.169 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.1368 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.3022 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0098 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5486 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.566 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5249 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0139 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 109.8993 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 101.595 -DE/DX = 0.0 ! ! D14 D(13,2,3,8) -109.8662 -DE/DX = 0.0 ! ! D15 D(13,2,3,10) 0.0192 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7344 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6106 -DE/DX = 0.0 ! ! D18 D(13,2,9,1) 123.8035 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) -64.5903 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) 57.0804 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 178.2124 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 64.1443 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) -174.185 -DE/DX = 0.0 ! ! D24 D(5,2,13,19) -53.053 -DE/DX = 0.0 ! ! D25 D(9,2,13,12) -179.0611 -DE/DX = 0.0 ! ! D26 D(9,2,13,14) -57.3904 -DE/DX = 0.0 ! ! D27 D(9,2,13,19) 63.7416 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7573 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.5905 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -123.8266 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 64.5597 -DE/DX = 0.0 ! ! D32 D(2,3,10,15) -57.1141 -DE/DX = 0.0 ! ! D33 D(2,3,10,16) -178.2433 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) -64.1734 -DE/DX = 0.0 ! ! D35 D(6,3,10,15) 174.1528 -DE/DX = 0.0 ! ! D36 D(6,3,10,16) 53.0237 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) 179.0291 -DE/DX = 0.0 ! ! D38 D(8,3,10,15) 57.3553 -DE/DX = 0.0 ! ! D39 D(8,3,10,16) -63.7739 -DE/DX = 0.0 ! ! D40 D(3,10,11,12) -69.5352 -DE/DX = 0.0 ! ! D41 D(3,10,11,17) 55.0804 -DE/DX = 0.0 ! ! D42 D(3,10,11,22) 169.6527 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 31.5213 -DE/DX = 0.0 ! ! D44 D(15,10,11,17) 156.1368 -DE/DX = 0.0 ! ! D45 D(15,10,11,22) -89.2908 -DE/DX = 0.0 ! ! D46 D(16,10,11,12) -172.2071 -DE/DX = 0.0 ! ! D47 D(16,10,11,17) -47.5915 -DE/DX = 0.0 ! ! D48 D(16,10,11,22) 66.9808 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) 66.0231 -DE/DX = 0.0 ! ! D50 D(3,10,15,21) -99.6729 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -33.2842 -DE/DX = 0.0 ! ! D52 D(11,10,15,21) 161.0199 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) 171.1534 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 5.4575 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0232 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) 124.2001 -DE/DX = 0.0 ! ! D57 D(10,11,12,23) -120.1449 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -124.1544 -DE/DX = 0.0 ! ! D59 D(17,11,12,18) 0.0226 -DE/DX = 0.0 ! ! D60 D(17,11,12,23) 115.6776 -DE/DX = 0.0 ! ! D61 D(22,11,12,13) 120.1915 -DE/DX = 0.0 ! ! D62 D(22,11,12,18) -115.6315 -DE/DX = 0.0 ! ! D63 D(22,11,12,23) 0.0235 -DE/DX = 0.0 ! ! D64 D(11,12,13,2) 69.511 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) -31.5551 -DE/DX = 0.0 ! ! D66 D(11,12,13,19) 172.1818 -DE/DX = 0.0 ! ! D67 D(18,12,13,2) -55.1029 -DE/DX = 0.0 ! ! D68 D(18,12,13,14) -156.1689 -DE/DX = 0.0 ! ! D69 D(18,12,13,19) 47.5679 -DE/DX = 0.0 ! ! D70 D(23,12,13,2) -169.6756 -DE/DX = 0.0 ! ! D71 D(23,12,13,14) 89.2583 -DE/DX = 0.0 ! ! D72 D(23,12,13,19) -67.0049 -DE/DX = 0.0 ! ! D73 D(2,13,14,15) -66.03 -DE/DX = 0.0 ! ! D74 D(2,13,14,20) 99.6743 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 33.2852 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) -161.0106 -DE/DX = 0.0 ! ! D77 D(19,13,14,15) -171.1616 -DE/DX = 0.0 ! ! D78 D(19,13,14,20) -5.4574 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 0.0072 -DE/DX = 0.0 ! ! D80 D(13,14,15,21) 165.7571 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -165.7511 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) -0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578853 -0.000469 0.172859 2 6 0 -0.716208 -0.692441 -0.870971 3 6 0 -0.716529 0.690974 -0.871815 4 1 0 -2.877942 -0.000007 1.224732 5 1 0 -0.387884 -1.347373 -1.666398 6 1 0 -0.388650 1.345104 -1.668084 7 1 0 -3.467208 -0.000871 -0.483502 8 8 0 -1.780546 1.143469 -0.095163 9 8 0 -1.780213 -1.144572 -0.094018 10 6 0 1.107658 1.366819 0.357177 11 6 0 2.115627 0.778531 -0.608228 12 6 0 2.115922 -0.779125 -0.606732 13 6 0 1.107786 -1.365966 0.359393 14 6 0 0.784711 -0.704362 1.529846 15 6 0 0.784722 0.707072 1.528719 16 1 0 0.970218 2.445718 0.303773 17 1 0 1.944392 1.170477 -1.619845 18 1 0 1.945232 -1.173043 -1.617671 19 1 0 0.970479 -2.444964 0.307697 20 1 0 0.317636 -1.243335 2.350264 21 1 0 0.317633 1.247345 2.348272 22 1 0 3.112833 1.140039 -0.321719 23 1 0 3.113137 -1.139728 -0.319123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244516 0.000000 3 C 2.244479 1.383415 0.000000 4 H 1.093568 3.089422 3.089445 0.000000 5 H 3.161861 1.081405 2.212290 4.046531 0.000000 6 H 3.161745 2.212300 1.081405 4.046515 2.692478 7 H 1.104529 2.862936 2.862809 1.807013 3.562941 8 O 1.420466 2.259482 1.392865 2.062508 3.257696 9 O 1.420570 1.392905 2.259562 2.062556 2.109997 10 C 3.936218 3.012538 2.301053 4.301845 3.701127 11 C 4.822352 3.201887 2.845742 5.376020 3.450617 12 C 4.822341 2.845750 3.202223 5.375868 2.777560 13 C 3.935821 2.300953 3.012474 4.301242 2.518175 14 C 3.694650 2.831400 3.157318 3.742223 3.464740 15 C 3.694943 3.157521 2.831355 3.742656 3.975490 16 H 4.312410 3.751279 2.703007 4.651674 4.484814 17 H 5.004463 3.333176 2.805347 5.719839 3.432382 18 H 5.004825 2.805673 3.334041 5.719989 2.340127 19 H 4.311786 2.702871 3.751180 4.650711 2.635699 20 H 3.830856 3.427634 3.897799 3.608934 4.079480 21 H 3.831331 3.898092 3.427536 3.609700 4.831966 22 H 5.825861 4.280329 3.894647 6.291311 4.500044 23 H 5.825694 3.894674 4.280570 6.290905 3.757049 6 7 8 9 10 6 H 0.000000 7 H 3.562641 0.000000 8 O 2.110003 2.074886 0.000000 9 O 3.257701 2.075018 2.288041 0.000000 10 C 2.518153 4.848373 2.931931 3.853629 0.000000 11 C 2.777716 5.638357 3.946718 4.374963 1.514626 12 C 3.451333 5.638458 4.374989 3.946681 2.559452 13 C 3.701337 4.848147 3.853096 2.931746 2.732786 14 C 3.975406 4.756815 3.554670 3.067500 2.401924 15 C 3.464598 4.757008 3.067252 3.555383 1.382774 16 H 2.635545 5.127997 3.069480 4.540186 1.088928 17 H 2.340066 5.652323 4.024991 4.643305 2.155758 18 H 3.433746 5.652861 4.643886 4.025080 3.324523 19 H 4.485038 5.127636 4.539525 3.068991 3.814571 20 H 4.831768 4.888660 4.009902 3.222614 3.377785 21 H 4.079156 4.888969 3.222348 4.010862 2.145431 22 H 3.757012 6.680179 4.898622 5.404923 2.129097 23 H 4.500734 6.680192 5.404746 4.898528 3.280565 11 12 13 14 15 11 C 0.000000 12 C 1.557657 0.000000 13 C 2.559473 1.514634 0.000000 14 C 2.922614 2.518468 1.382772 0.000000 15 C 2.518523 2.922503 2.401912 1.411434 0.000000 16 H 2.218833 3.541365 3.814571 3.385361 2.134898 17 H 1.098322 2.203807 3.324280 3.844533 3.387187 18 H 2.203781 1.098318 2.155764 3.387231 3.844657 19 H 3.541356 2.218836 1.088926 2.134913 3.385370 20 H 4.009163 3.491868 2.145447 1.087077 2.167301 21 H 3.491914 4.009049 3.377777 2.167289 1.087076 22 H 1.098725 2.181343 3.280883 3.500037 3.005276 23 H 2.181359 1.098723 2.129084 3.004963 3.499530 16 17 18 19 20 16 H 0.000000 17 H 2.505107 0.000000 18 H 4.211654 2.343521 0.000000 19 H 4.890683 4.211334 2.504988 0.000000 20 H 4.268852 4.922863 4.289349 2.458087 0.000000 21 H 2.458036 4.289313 4.923014 4.268876 2.490681 22 H 2.585891 1.746800 2.897090 4.223516 4.542366 23 H 4.223212 2.897394 1.746808 2.586025 3.866676 21 22 23 21 H 0.000000 22 H 3.866977 0.000000 23 H 4.541801 2.279769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587545 -0.000075 0.207289 2 6 0 0.755753 0.691770 -0.889863 3 6 0 0.755772 -0.691645 -0.889992 4 1 0 2.856356 -0.000061 1.267303 5 1 0 0.450521 1.346364 -1.694709 6 1 0 0.450701 -1.346114 -1.695001 7 1 0 3.494352 -0.000208 -0.423335 8 8 0 1.796980 -1.143975 -0.082927 9 8 0 1.797154 1.144066 -0.082957 10 6 0 -1.103057 -1.366453 0.286543 11 6 0 -2.082797 -0.778440 -0.707661 12 6 0 -2.082767 0.779217 -0.706967 13 6 0 -1.102604 1.366333 0.287363 14 6 0 -0.813372 0.705261 1.466934 15 6 0 -0.813683 -0.706173 1.466525 16 1 0 -0.964398 -2.445409 0.237650 17 1 0 -1.882725 -1.170945 -1.713753 18 1 0 -1.883074 1.172575 -1.712798 19 1 0 -0.963618 2.445273 0.239075 20 1 0 -0.369882 1.244554 2.300129 21 1 0 -0.370409 -1.246127 2.299407 22 1 0 -3.087892 -1.139580 -0.449673 23 1 0 -3.087733 1.140189 -0.448248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534841 0.9990917 0.9274550 ********************************************************************** 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 -- -19.16814 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30576 0.31743 0.32865 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60596 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88233 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01134 Alpha virt. eigenvalues -- 1.05346 1.07617 1.12039 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20299 1.25153 1.29001 Alpha virt. eigenvalues -- 1.31430 1.32937 1.39989 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53314 1.56397 1.58411 Alpha virt. eigenvalues -- 1.62899 1.64407 1.67978 1.73245 1.74682 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85800 1.87086 1.89385 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01319 2.01547 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0.000456 0.005862 -0.000116 0.005622 21 H 0.000002 0.000456 -0.000013 -0.049072 0.005622 -0.000116 22 H 0.000000 -0.000024 -0.000001 -0.034288 0.368642 -0.035153 23 H 0.000000 -0.000001 -0.000024 0.002203 -0.035153 0.368642 13 14 15 16 17 18 1 C 0.001062 0.002095 0.002094 -0.000074 -0.000011 -0.000011 2 C 0.108684 -0.014280 -0.027138 0.000944 0.000464 -0.005286 3 C -0.005099 -0.027144 -0.014285 -0.008924 -0.005289 0.000464 4 H 0.000223 -0.000026 -0.000026 0.000003 -0.000001 -0.000001 5 H -0.025386 -0.000240 0.001155 -0.000045 -0.000511 0.007909 6 H 0.001567 0.001156 -0.000242 0.000007 0.007913 -0.000510 7 H -0.000105 0.000173 0.000173 0.000000 0.000001 0.000001 8 O -0.000064 0.002499 0.001625 0.000694 0.000142 -0.000004 9 O -0.020454 0.001621 0.002493 -0.000014 -0.000004 0.000142 10 C -0.023076 -0.040451 0.567567 0.361727 -0.037712 0.001631 11 C -0.035086 -0.030120 -0.024794 -0.053192 0.356907 -0.028748 12 C 0.371233 -0.024795 -0.030112 0.005215 -0.028743 0.356918 13 C 4.996764 0.567545 -0.040452 0.000197 0.001627 -0.037705 14 C 0.567545 4.863748 0.513847 0.007059 0.000900 0.003490 15 C -0.040452 0.513847 4.863697 -0.038390 0.003488 0.000899 16 H 0.000197 0.007059 -0.038390 0.610159 -0.001209 -0.000165 17 H 0.001627 0.000900 0.003488 -0.001209 0.625256 -0.011487 18 H -0.037705 0.003490 0.000899 -0.000165 -0.011487 0.625234 19 H 0.361730 -0.038391 0.007059 -0.000003 -0.000165 -0.001213 20 H -0.049075 0.366955 -0.050068 -0.000146 0.000016 -0.000185 21 H 0.005863 -0.050069 0.366953 -0.007911 -0.000185 0.000016 22 H 0.002207 0.001825 -0.005802 -0.000544 -0.043452 0.004710 23 H -0.034292 -0.005808 0.001828 -0.000109 0.004712 -0.043447 19 20 21 22 23 1 C -0.000074 0.000109 0.000109 0.000000 0.000000 2 C -0.008927 0.000046 0.000247 0.000388 0.002107 3 C 0.000945 0.000247 0.000045 0.002106 0.000388 4 H 0.000003 0.000088 0.000087 0.000000 0.000000 5 H 0.000006 -0.000105 0.000012 0.000014 -0.000275 6 H -0.000045 0.000012 -0.000105 -0.000275 0.000014 7 H 0.000000 0.000002 0.000002 0.000000 0.000000 8 O -0.000014 -0.000013 0.000456 -0.000024 -0.000001 9 O 0.000695 0.000456 -0.000013 -0.000001 -0.000024 10 C 0.000197 0.005862 -0.049072 -0.034288 0.002203 11 C 0.005215 -0.000116 0.005622 0.368642 -0.035153 12 C -0.053189 0.005622 -0.000116 -0.035153 0.368642 13 C 0.361730 -0.049075 0.005863 0.002207 -0.034292 14 C -0.038391 0.366955 -0.050069 0.001825 -0.005808 15 C 0.007059 -0.050068 0.366953 -0.005802 0.001828 16 H -0.000003 -0.000146 -0.007911 -0.000544 -0.000109 17 H -0.000165 0.000016 -0.000185 -0.043452 0.004712 18 H -0.001213 -0.000185 0.000016 0.004710 -0.043447 19 H 0.610147 -0.007911 -0.000146 -0.000109 -0.000541 20 H -0.007911 0.612024 -0.007056 -0.000002 -0.000064 21 H -0.000146 -0.007056 0.612024 -0.000064 -0.000002 22 H -0.000109 -0.000002 -0.000064 0.601474 -0.010679 23 H -0.000541 -0.000064 -0.000002 -0.010679 0.601471 Mulliken charges: 1 1 C 0.207911 2 C 0.078405 3 C 0.078392 4 H 0.152589 5 H 0.160060 6 H 0.160066 7 H 0.125997 8 O -0.478311 9 O -0.478359 10 C -0.147909 11 C -0.278292 12 C -0.278294 13 C -0.147908 14 C -0.101588 15 C -0.101567 16 H 0.124722 17 H 0.127344 18 H 0.127349 19 H 0.124731 20 H 0.123304 21 H 0.123304 22 H 0.149024 23 H 0.149029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486498 2 C 0.238465 3 C 0.238459 8 O -0.478311 9 O -0.478359 10 C -0.023187 11 C -0.001924 12 C -0.001916 13 C -0.023177 14 C 0.021716 15 C 0.021737 Electronic spatial extent (au): = 1485.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5559 YY= -66.3028 ZZ= -62.1439 XY= -0.0017 XZ= 2.8233 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4450 YY= -2.3019 ZZ= 1.8569 XY= -0.0017 XZ= 2.8233 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7715 YYY= -0.0008 ZZZ= -0.9029 XYY= -4.0795 XXY= -0.0031 XXZ= 0.4499 XZZ= 11.0210 YZZ= -0.0012 YYZ= -2.8062 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8690 YYYY= -453.5150 ZZZZ= -374.8042 XXXY= -0.0126 XXXZ= 18.8595 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 10.4008 ZZZY= -0.0020 XXYY= -281.2151 XXZZ= -255.2166 YYZZ= -134.4973 XXYZ= 0.0054 YYXZ= 1.1860 ZZXY= -0.0012 N-N= 6.491514995334D+02 E-N=-2.463410922963D+03 KE= 4.958692072058D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026265 2 O -19.168132 29.026355 3 O -10.286016 15.888300 4 O -10.237378 15.880868 5 O -10.236770 15.892192 6 O -10.185784 15.881675 7 O -10.185614 15.887767 8 O -10.185000 15.891202 9 O -10.184984 15.885219 10 O -10.169179 15.876564 11 O -10.168689 15.886140 12 O -1.102103 2.290443 13 O -1.006390 2.783779 14 O -0.830584 1.393775 15 O -0.761089 1.732909 16 O -0.735994 1.473514 17 O -0.729960 1.511907 18 O -0.641458 1.871393 19 O -0.607837 1.694916 20 O -0.606733 1.506927 21 O -0.585296 1.405906 22 O -0.528800 1.344221 23 O -0.500673 1.235706 24 O -0.494693 0.988516 25 O -0.470842 1.372480 26 O -0.453088 1.129535 27 O -0.451445 1.558099 28 O -0.439891 1.455850 29 O -0.408474 1.373782 30 O -0.397518 1.222896 31 O -0.388480 1.334788 32 O -0.379517 1.738588 33 O -0.362689 1.577761 34 O -0.351209 2.029327 35 O -0.345822 1.372093 36 O -0.328471 2.079826 37 O -0.322518 1.475509 38 O -0.317247 1.376118 39 O -0.274639 1.485886 40 O -0.196485 1.364493 41 O -0.190532 1.731111 42 V -0.004620 1.485917 43 V 0.015425 1.609468 44 V 0.081004 0.915262 45 V 0.109310 1.687725 46 V 0.112678 1.183810 47 V 0.119657 0.934102 48 V 0.130578 1.027826 49 V 0.133831 1.168388 50 V 0.145678 1.769705 51 V 0.154502 1.476388 52 V 0.169650 1.340583 53 V 0.171645 1.166273 54 V 0.175195 1.480279 55 V 0.180012 1.673628 56 V 0.197230 1.280097 57 V 0.203001 1.210229 58 V 0.212524 2.247623 59 V 0.242897 1.377417 60 V 0.243185 1.426325 61 V 0.247891 1.298403 62 V 0.305765 1.659870 63 V 0.317430 1.461594 64 V 0.328648 1.784636 65 V 0.375845 2.420482 66 V 0.435525 1.974887 67 V 0.470784 1.836149 68 V 0.482678 1.849407 69 V 0.487317 1.723485 70 V 0.505746 1.943971 71 V 0.530409 2.087613 72 V 0.534114 2.110028 73 V 0.546823 2.682732 74 V 0.570168 2.010562 75 V 0.573646 2.105106 76 V 0.582501 1.893065 77 V 0.582919 2.333095 78 V 0.605963 2.037572 79 V 0.626453 1.941504 80 V 0.646682 2.544729 81 V 0.651714 2.585758 82 V 0.680289 2.396478 83 V 0.691752 2.207283 84 V 0.725478 2.420013 85 V 0.738146 2.502909 86 V 0.747071 2.102120 87 V 0.763061 2.595569 88 V 0.804856 2.689949 89 V 0.813014 2.493266 90 V 0.824745 2.636461 91 V 0.835674 2.550351 92 V 0.847834 2.544090 93 V 0.849115 2.717452 94 V 0.859144 2.467346 95 V 0.866606 2.758919 96 V 0.882328 2.477262 97 V 0.888056 2.763380 98 V 0.891081 2.716567 99 V 0.897262 2.421069 100 V 0.904019 2.640317 101 V 0.919496 2.645947 102 V 0.950567 2.581696 103 V 0.962272 2.723218 104 V 0.973377 2.502462 105 V 0.985582 2.702198 106 V 1.011337 2.626563 107 V 1.053463 2.443992 108 V 1.076173 2.863287 109 V 1.120394 2.670606 110 V 1.129703 2.448529 111 V 1.140316 2.491299 112 V 1.148148 2.912105 113 V 1.199608 2.731522 114 V 1.202991 2.410016 115 V 1.251528 2.442987 116 V 1.290014 2.616430 117 V 1.314297 3.086934 118 V 1.329370 2.513870 119 V 1.399891 2.550884 120 V 1.415009 2.593743 121 V 1.441392 2.613885 122 V 1.462976 2.614779 123 V 1.486724 2.665832 124 V 1.533136 2.751291 125 V 1.563965 2.815449 126 V 1.584111 2.784665 127 V 1.628995 2.826424 128 V 1.644067 2.794718 129 V 1.679777 2.874916 130 V 1.732447 2.883996 131 V 1.746820 2.873316 132 V 1.759790 3.108749 133 V 1.792204 3.008090 134 V 1.858000 3.081148 135 V 1.870860 3.167696 136 V 1.893850 3.375081 137 V 1.898626 3.265865 138 V 1.944179 3.272777 139 V 1.961285 3.453988 140 V 1.963131 3.440261 141 V 1.988856 3.731044 142 V 2.013195 3.677433 143 V 2.015467 3.676653 144 V 2.023232 3.500537 145 V 2.059313 3.569012 146 V 2.077833 3.498395 147 V 2.098824 3.469709 148 V 2.113560 3.535554 149 V 2.181143 3.674581 150 V 2.183647 3.631418 151 V 2.237869 3.551341 152 V 2.261901 3.625785 153 V 2.278311 3.581192 154 V 2.279662 3.534028 155 V 2.316308 3.724571 156 V 2.318617 3.591501 157 V 2.372417 3.754147 158 V 2.414602 3.847211 159 V 2.448601 3.809412 160 V 2.459896 3.794886 161 V 2.464042 3.874342 162 V 2.482316 3.840078 163 V 2.510903 4.035243 164 V 2.550339 3.953477 165 V 2.590765 4.382674 166 V 2.633649 4.414854 167 V 2.648773 4.252940 168 V 2.674124 4.230552 169 V 2.691902 4.389517 170 V 2.701522 4.314746 171 V 2.754786 4.306915 172 V 2.767527 4.287439 173 V 2.803494 4.638611 174 V 2.888701 4.501808 175 V 2.896777 4.660160 176 V 2.943395 4.756892 177 V 3.132766 4.935530 178 V 3.137576 4.878300 179 V 4.011804 10.923745 180 V 4.124353 10.773982 181 V 4.127738 10.127312 182 V 4.223107 10.317793 183 V 4.288388 10.231926 184 V 4.360776 10.435709 185 V 4.379938 10.330057 186 V 4.448627 10.394579 187 V 4.508997 10.502663 188 V 4.603274 10.567513 189 V 4.870978 11.529768 Total kinetic energy from orbitals= 4.958692072058D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|RS7913|19-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-2.5788529525,-0.0004692231,0.1728592867|C,-0.7162078297,-0.692440 5719,-0.8709710788|C,-0.7165288505,0.6909738171,-0.8718146456|H,-2.877 9419267,-0.0000073547,1.2247317401|H,-0.387883908,-1.3473728233,-1.666 3983451|H,-0.3886503461,1.3451044295,-1.6680844869|H,-3.4672084464,-0. 0008714118,-0.4835015196|O,-1.7805461201,1.1434690205,-0.0951634339|O, -1.7802130464,-1.1445718139,-0.0940184497|C,1.1076576774,1.3668190826, 0.3571770741|C,2.1156268598,0.7785310467,-0.6082283912|C,2.1159215124, -0.779125224,-0.6067320856|C,1.1077861267,-1.3659663255,0.3593930859|C ,0.7847108332,-0.7043615663,1.5298464075|C,0.7847215065,0.7070718996,1 .5287188584|H,0.9702184173,2.4457176111,0.3037731909|H,1.9443922842,1. 1704766295,-1.6198448668|H,1.9452319679,-1.1730429374,-1.6176708655|H, 0.9704794837,-2.4449635344,0.3076970392|H,0.3176364158,-1.2433350846,2 .3502637215|H,0.3176333429,1.247345284,2.3482723525|H,3.1128327871,1.1 400393888,-0.3217188987|H,3.1131372116,-1.1397283384,-0.3191226894||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.576e-009|RMSF= 7.801e-006|Dipole=0.0624319,-0.0001218,-0.4250254|Quadrupole=0.4519877 ,-1.7114225,1.2594348,-0.001869,-2.1256516,0.0007887|PG=C01 [X(C9H12O2 )]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 43 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:18:41 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5788529525,-0.0004692231,0.1728592867 C,0,-0.7162078297,-0.6924405719,-0.8709710788 C,0,-0.7165288505,0.6909738171,-0.8718146456 H,0,-2.8779419267,-0.0000073547,1.2247317401 H,0,-0.387883908,-1.3473728233,-1.6663983451 H,0,-0.3886503461,1.3451044295,-1.6680844869 H,0,-3.4672084464,-0.0008714118,-0.4835015196 O,0,-1.7805461201,1.1434690205,-0.0951634339 O,0,-1.7802130464,-1.1445718139,-0.0940184497 C,0,1.1076576774,1.3668190826,0.3571770741 C,0,2.1156268598,0.7785310467,-0.6082283912 C,0,2.1159215124,-0.779125224,-0.6067320856 C,0,1.1077861267,-1.3659663255,0.3593930859 C,0,0.7847108332,-0.7043615663,1.5298464075 C,0,0.7847215065,0.7070718996,1.5287188584 H,0,0.9702184173,2.4457176111,0.3037731909 H,0,1.9443922842,1.1704766295,-1.6198448668 H,0,1.9452319679,-1.1730429374,-1.6176708655 H,0,0.9704794837,-2.4449635344,0.3076970392 H,0,0.3176364158,-1.2433350846,2.3502637215 H,0,0.3176333429,1.247345284,2.3482723525 H,0,3.1128327871,1.1400393888,-0.3217188987 H,0,3.1131372116,-1.1397283384,-0.3191226894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4206 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5577 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3828 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0889 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0871 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5863 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.564 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5606 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8877 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8911 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.289 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.247 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.951 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.0512 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4629 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 88.5881 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 102.2546 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2481 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9476 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.0497 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4667 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 88.5816 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 102.2612 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8372 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8318 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 94.1902 calculate D2E/DX2 analytically ! ! A22 A(3,10,15) 97.3097 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 99.4829 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 120.6722 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 115.9485 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 118.9993 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 112.825 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 110.1642 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 108.0591 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 110.9635 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 109.184 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 105.3233 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 112.826 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 110.9616 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 109.1853 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 110.1643 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 108.0576 calculate D2E/DX2 analytically ! ! A38 A(18,12,23) 105.3243 calculate D2E/DX2 analytically ! ! A39 A(2,13,12) 94.1943 calculate D2E/DX2 analytically ! ! A40 A(2,13,14) 97.3165 calculate D2E/DX2 analytically ! ! A41 A(2,13,19) 99.4801 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 120.6673 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 115.9483 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 119.0009 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.5408 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 120.1314 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 119.7626 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 118.5416 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1298 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 119.7615 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 136.1759 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.1299 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.3113 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -136.169 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.1368 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.3022 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0098 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 148.5486 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -101.566 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -148.5249 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0139 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 109.8993 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 101.595 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,8) -109.8662 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,10) 0.0192 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7344 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -141.6106 calculate D2E/DX2 analytically ! ! D18 D(13,2,9,1) 123.8035 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,12) -64.5903 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) 57.0804 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,19) 178.2124 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,12) 64.1443 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,14) -174.185 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,19) -53.053 calculate D2E/DX2 analytically ! ! D25 D(9,2,13,12) -179.0611 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,14) -57.3904 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,19) 63.7416 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.7573 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 141.5905 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) -123.8266 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 64.5597 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,15) -57.1141 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,16) -178.2433 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) -64.1734 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,15) 174.1528 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,16) 53.0237 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) 179.0291 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,15) 57.3553 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,16) -63.7739 calculate D2E/DX2 analytically ! ! D40 D(3,10,11,12) -69.5352 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,17) 55.0804 calculate D2E/DX2 analytically ! ! D42 D(3,10,11,22) 169.6527 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 31.5213 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,17) 156.1368 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,22) -89.2908 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,12) -172.2071 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,17) -47.5915 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,22) 66.9808 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,14) 66.0231 calculate D2E/DX2 analytically ! ! D50 D(3,10,15,21) -99.6729 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,14) -33.2842 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,21) 161.0199 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) 171.1534 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) 5.4575 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0232 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) 124.2001 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,23) -120.1449 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -124.1544 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,18) 0.0226 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,23) 115.6776 calculate D2E/DX2 analytically ! ! D61 D(22,11,12,13) 120.1915 calculate D2E/DX2 analytically ! ! D62 D(22,11,12,18) -115.6315 calculate D2E/DX2 analytically ! ! D63 D(22,11,12,23) 0.0235 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,2) 69.511 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) -31.5551 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,19) 172.1818 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,2) -55.1029 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,14) -156.1689 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,19) 47.5679 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,2) -169.6756 calculate D2E/DX2 analytically ! ! D71 D(23,12,13,14) 89.2583 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,19) -67.0049 calculate D2E/DX2 analytically ! ! D73 D(2,13,14,15) -66.03 calculate D2E/DX2 analytically ! ! D74 D(2,13,14,20) 99.6743 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 33.2852 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) -161.0106 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,15) -171.1616 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,20) -5.4574 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 0.0072 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,21) 165.7571 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) -165.7511 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) -0.0012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578853 -0.000469 0.172859 2 6 0 -0.716208 -0.692441 -0.870971 3 6 0 -0.716529 0.690974 -0.871815 4 1 0 -2.877942 -0.000007 1.224732 5 1 0 -0.387884 -1.347373 -1.666398 6 1 0 -0.388650 1.345104 -1.668084 7 1 0 -3.467208 -0.000871 -0.483502 8 8 0 -1.780546 1.143469 -0.095163 9 8 0 -1.780213 -1.144572 -0.094018 10 6 0 1.107658 1.366819 0.357177 11 6 0 2.115627 0.778531 -0.608228 12 6 0 2.115922 -0.779125 -0.606732 13 6 0 1.107786 -1.365966 0.359393 14 6 0 0.784711 -0.704362 1.529846 15 6 0 0.784722 0.707072 1.528719 16 1 0 0.970218 2.445718 0.303773 17 1 0 1.944392 1.170477 -1.619845 18 1 0 1.945232 -1.173043 -1.617671 19 1 0 0.970479 -2.444964 0.307697 20 1 0 0.317636 -1.243335 2.350264 21 1 0 0.317633 1.247345 2.348272 22 1 0 3.112833 1.140039 -0.321719 23 1 0 3.113137 -1.139728 -0.319123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244516 0.000000 3 C 2.244479 1.383415 0.000000 4 H 1.093568 3.089422 3.089445 0.000000 5 H 3.161861 1.081405 2.212290 4.046531 0.000000 6 H 3.161745 2.212300 1.081405 4.046515 2.692478 7 H 1.104529 2.862936 2.862809 1.807013 3.562941 8 O 1.420466 2.259482 1.392865 2.062508 3.257696 9 O 1.420570 1.392905 2.259562 2.062556 2.109997 10 C 3.936218 3.012538 2.301053 4.301845 3.701127 11 C 4.822352 3.201887 2.845742 5.376020 3.450617 12 C 4.822341 2.845750 3.202223 5.375868 2.777560 13 C 3.935821 2.300953 3.012474 4.301242 2.518175 14 C 3.694650 2.831400 3.157318 3.742223 3.464740 15 C 3.694943 3.157521 2.831355 3.742656 3.975490 16 H 4.312410 3.751279 2.703007 4.651674 4.484814 17 H 5.004463 3.333176 2.805347 5.719839 3.432382 18 H 5.004825 2.805673 3.334041 5.719989 2.340127 19 H 4.311786 2.702871 3.751180 4.650711 2.635699 20 H 3.830856 3.427634 3.897799 3.608934 4.079480 21 H 3.831331 3.898092 3.427536 3.609700 4.831966 22 H 5.825861 4.280329 3.894647 6.291311 4.500044 23 H 5.825694 3.894674 4.280570 6.290905 3.757049 6 7 8 9 10 6 H 0.000000 7 H 3.562641 0.000000 8 O 2.110003 2.074886 0.000000 9 O 3.257701 2.075018 2.288041 0.000000 10 C 2.518153 4.848373 2.931931 3.853629 0.000000 11 C 2.777716 5.638357 3.946718 4.374963 1.514626 12 C 3.451333 5.638458 4.374989 3.946681 2.559452 13 C 3.701337 4.848147 3.853096 2.931746 2.732786 14 C 3.975406 4.756815 3.554670 3.067500 2.401924 15 C 3.464598 4.757008 3.067252 3.555383 1.382774 16 H 2.635545 5.127997 3.069480 4.540186 1.088928 17 H 2.340066 5.652323 4.024991 4.643305 2.155758 18 H 3.433746 5.652861 4.643886 4.025080 3.324523 19 H 4.485038 5.127636 4.539525 3.068991 3.814571 20 H 4.831768 4.888660 4.009902 3.222614 3.377785 21 H 4.079156 4.888969 3.222348 4.010862 2.145431 22 H 3.757012 6.680179 4.898622 5.404923 2.129097 23 H 4.500734 6.680192 5.404746 4.898528 3.280565 11 12 13 14 15 11 C 0.000000 12 C 1.557657 0.000000 13 C 2.559473 1.514634 0.000000 14 C 2.922614 2.518468 1.382772 0.000000 15 C 2.518523 2.922503 2.401912 1.411434 0.000000 16 H 2.218833 3.541365 3.814571 3.385361 2.134898 17 H 1.098322 2.203807 3.324280 3.844533 3.387187 18 H 2.203781 1.098318 2.155764 3.387231 3.844657 19 H 3.541356 2.218836 1.088926 2.134913 3.385370 20 H 4.009163 3.491868 2.145447 1.087077 2.167301 21 H 3.491914 4.009049 3.377777 2.167289 1.087076 22 H 1.098725 2.181343 3.280883 3.500037 3.005276 23 H 2.181359 1.098723 2.129084 3.004963 3.499530 16 17 18 19 20 16 H 0.000000 17 H 2.505107 0.000000 18 H 4.211654 2.343521 0.000000 19 H 4.890683 4.211334 2.504988 0.000000 20 H 4.268852 4.922863 4.289349 2.458087 0.000000 21 H 2.458036 4.289313 4.923014 4.268876 2.490681 22 H 2.585891 1.746800 2.897090 4.223516 4.542366 23 H 4.223212 2.897394 1.746808 2.586025 3.866676 21 22 23 21 H 0.000000 22 H 3.866977 0.000000 23 H 4.541801 2.279769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587545 -0.000075 0.207289 2 6 0 0.755753 0.691770 -0.889863 3 6 0 0.755772 -0.691645 -0.889992 4 1 0 2.856356 -0.000061 1.267303 5 1 0 0.450521 1.346364 -1.694709 6 1 0 0.450701 -1.346114 -1.695001 7 1 0 3.494352 -0.000208 -0.423335 8 8 0 1.796980 -1.143975 -0.082927 9 8 0 1.797154 1.144066 -0.082957 10 6 0 -1.103057 -1.366453 0.286543 11 6 0 -2.082797 -0.778440 -0.707661 12 6 0 -2.082767 0.779217 -0.706967 13 6 0 -1.102604 1.366333 0.287363 14 6 0 -0.813372 0.705261 1.466934 15 6 0 -0.813683 -0.706173 1.466525 16 1 0 -0.964398 -2.445409 0.237650 17 1 0 -1.882725 -1.170945 -1.713753 18 1 0 -1.883074 1.172575 -1.712798 19 1 0 -0.963618 2.445273 0.239075 20 1 0 -0.369882 1.244554 2.300129 21 1 0 -0.370409 -1.246127 2.299407 22 1 0 -3.087892 -1.139580 -0.449673 23 1 0 -3.087733 1.140189 -0.448248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534841 0.9990917 0.9274550 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889751170526 -0.000142245205 0.391719201559 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 4.889751170526 -0.000142245205 0.391719201559 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 4.889751170526 -0.000142245205 0.391719201559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889751170526 -0.000142245205 0.391719201559 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428165676792 1.307255069163 -1.681596513532 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 1.428165676792 1.307255069163 -1.681596513532 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 1.428165676792 1.307255069163 -1.681596513532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428165676792 1.307255069163 -1.681596513532 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428201220483 -1.307019798900 -1.681841544037 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 1.428201220483 -1.307019798900 -1.681841544037 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 1.428201220483 -1.307019798900 -1.681841544037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428201220483 -1.307019798900 -1.681841544037 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 5.397730730216 -0.000114972863 2.394856197733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 5.397730730216 -0.000114972863 2.394856197733 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851361789247 2.544259515811 -3.202535050042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851361789247 2.544259515811 -3.202535050042 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851700937809 -2.543786273470 -3.203088034539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851700937809 -2.543786273470 -3.203088034539 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.603367638145 -0.000393102545 -0.799987409501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.603367638145 -0.000393102545 -0.799987409501 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.395800010586 -2.161799473951 -0.156709154720 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 O8 Shell 22 SP 3 bf 55 - 58 3.395800010586 -2.161799473951 -0.156709154720 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 O8 Shell 23 SP 1 bf 59 - 62 3.395800010586 -2.161799473951 -0.156709154720 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.395800010586 -2.161799473951 -0.156709154720 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396128536352 2.161971658245 -0.156765789140 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 O9 Shell 26 SP 3 bf 70 - 73 3.396128536352 2.161971658245 -0.156765789140 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 O9 Shell 27 SP 1 bf 74 - 77 3.396128536352 2.161971658245 -0.156765789140 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396128536352 2.161971658245 -0.156765789140 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.084475467733 -2.582222046317 0.541487693325 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.084475467733 -2.582222046317 0.541487693325 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.084475467733 -2.582222046317 0.541487693325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.084475467733 -2.582222046317 0.541487693325 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935916159065 -1.471038514592 -1.337286180264 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.935916159065 -1.471038514592 -1.337286180264 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.935916159065 -1.471038514592 -1.337286180264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935916159065 -1.471038514592 -1.337286180264 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.935859601583 1.472506364224 -1.335974375496 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -3.935859601583 1.472506364224 -1.335974375496 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -3.935859601583 1.472506364224 -1.335974375496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.935859601583 1.472506364224 -1.335974375496 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.083620228761 2.581995355287 0.543037355961 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 42 SP 3 bf 130 - 133 -2.083620228761 2.581995355287 0.543037355961 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 43 SP 1 bf 134 - 137 -2.083620228761 2.581995355287 0.543037355961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.083620228761 2.581995355287 0.543037355961 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.537050381934 1.332749361056 2.772103138961 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 C14 Shell 46 SP 3 bf 145 - 148 -1.537050381934 1.332749361056 2.772103138961 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 C14 Shell 47 SP 1 bf 149 - 152 -1.537050381934 1.332749361056 2.772103138961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.537050381934 1.332749361056 2.772103138961 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.537638494361 -1.334474018787 2.771330669397 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.537638494361 -1.334474018787 2.771330669397 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.537638494361 -1.334474018787 2.771330669397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.537638494361 -1.334474018787 2.771330669397 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.822447390120 -4.621153949120 0.449094187751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.822447390120 -4.621153949120 0.449094187751 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -3.557834045141 -2.212765606064 -3.238524702613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -3.557834045141 -2.212765606064 -3.238524702613 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -3.558493500755 2.215846334731 -3.236718399318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -3.558493500755 2.215846334731 -3.236718399318 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.820973466745 4.620896497206 0.451786492316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.820973466745 4.620896497206 0.451786492316 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.698975551185 2.351865861019 4.346614610449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.698975551185 2.351865861019 4.346614610449 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.699971890518 -2.354839121114 4.345249556184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.699971890518 -2.354839121114 4.345249556184 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835270184813 -2.153494221808 -0.849759370421 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 -5.835270184813 -2.153494221808 -0.849759370421 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834969847841 2.154644408276 -0.847065202363 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 -5.834969847841 2.154644408276 -0.847065202363 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 649.1514995334 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: "H:\RS Transition Structures\Exercise 2\TS_B3LYPd.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) = -500.490586519 A.U. after 1 cycles NFock= 1 Conv=0.42D-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= 1.78D-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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.84D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.98D-13 9.92D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.68D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-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 -- -19.16814 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30576 0.31743 0.32865 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60596 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84912 0.85914 0.86661 0.88233 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01134 Alpha virt. eigenvalues -- 1.05346 1.07617 1.12039 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20299 1.25153 1.29001 Alpha virt. eigenvalues -- 1.31430 1.32937 1.39989 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53314 1.56397 1.58411 Alpha virt. eigenvalues -- 1.62899 1.64407 1.67978 1.73245 1.74682 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85800 1.87086 1.89385 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02323 2.05931 2.07783 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18114 2.18365 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27831 2.27966 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44860 2.45990 2.46404 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55034 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67412 2.69190 2.70152 2.75479 Alpha virt. eigenvalues -- 2.76753 2.80349 2.88870 2.89678 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01180 4.12435 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28839 4.36078 4.37994 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00020 0.00030 0.04865 -0.00053 0.00000 3 2PX -0.00015 -0.00022 -0.00093 -0.00014 0.00000 4 2PY -0.00036 0.00024 0.00000 0.00000 0.00006 5 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00153 -0.00231 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0.00000 -0.00016 -0.00027 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 -0.00010 176 177 178 179 180 176 17 H 1S 0.21677 177 2S 0.11803 0.17241 178 18 H 1S -0.00004 -0.00166 0.21677 179 2S -0.00166 -0.00812 0.11803 0.17240 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00039 0.21689 181 2S 0.00000 -0.00016 -0.00029 -0.00053 0.11507 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 183 2S 0.00000 0.00002 0.00000 -0.00018 -0.00105 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 186 22 H 1S -0.00052 -0.00875 0.00000 0.00043 0.00000 187 2S -0.00805 -0.02613 0.00037 0.00391 0.00000 188 23 H 1S 0.00000 0.00043 -0.00052 -0.00875 0.00000 189 2S 0.00037 0.00391 -0.00805 -0.02613 -0.00016 181 182 183 184 185 181 2S 0.16312 182 20 H 1S -0.00108 0.21724 183 2S -0.00576 0.11525 0.16428 184 21 H 1S 0.00000 -0.00001 -0.00090 0.21724 185 2S -0.00014 -0.00090 -0.00524 0.11525 0.16428 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00010 0.00000 0.00000 0.00000 -0.00006 188 23 H 1S -0.00010 0.00000 0.00000 0.00000 0.00000 189 2S -0.00027 0.00000 -0.00006 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71162 3 2PX 0.67627 4 2PY 0.53364 5 2PZ 0.77486 6 3S 0.44898 7 3PX 0.18876 8 3PY 0.10123 9 3PZ 0.28849 10 4XX 0.00761 11 4YY 0.00402 12 4ZZ 0.01050 13 4XY 0.02513 14 4XZ 0.01634 15 4YZ 0.01270 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75457 20 2PZ 0.64389 21 3S 0.48909 22 3PX 0.27375 23 3PY 0.17607 24 3PZ 0.24779 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60645 34 2PY 0.75456 35 2PZ 0.64392 36 3S 0.48908 37 3PX 0.27380 38 3PY 0.17608 39 3PZ 0.24773 40 4XX -0.00674 41 4YY 0.00491 42 4ZZ -0.00146 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54104 47 2S 0.30637 48 5 H 1S 0.52886 49 2S 0.31108 50 6 H 1S 0.52886 51 2S 0.31108 52 7 H 1S 0.54065 53 2S 0.33335 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90462 57 2PY 0.96630 58 2PZ 1.04399 59 3S 1.01129 60 3PX 0.48630 61 3PY 0.56111 62 3PZ 0.60064 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00463 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90458 72 2PY 0.96623 73 2PZ 1.04404 74 3S 1.01134 75 3PX 0.48631 76 3PY 0.56110 77 3PZ 0.60070 78 4XX 0.00298 79 4YY -0.00142 80 4ZZ -0.00757 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00583 84 10 C 1S 1.99262 85 2S 0.70375 86 2PX 0.60225 87 2PY 0.72572 88 2PZ 0.69720 89 3S 0.58678 90 3PX 0.33973 91 3PY 0.24542 92 3PZ 0.24617 93 4XX -0.01607 94 4YY 0.01166 95 4ZZ -0.00554 96 4XY 0.00345 97 4XZ 0.00783 98 4YZ 0.00693 99 11 C 1S 1.99218 100 2S 0.68146 101 2PX 0.70887 102 2PY 0.68425 103 2PZ 0.71024 104 3S 0.58576 105 3PX 0.31162 106 3PY 0.27240 107 3PZ 0.30476 108 4XX 0.00442 109 4YY -0.00230 110 4ZZ 0.00463 111 4XY 0.00714 112 4XZ 0.00535 113 4YZ 0.00751 114 12 C 1S 1.99218 115 2S 0.68146 116 2PX 0.70886 117 2PY 0.68425 118 2PZ 0.71024 119 3S 0.58576 120 3PX 0.31161 121 3PY 0.27244 122 3PZ 0.30475 123 4XX 0.00442 124 4YY -0.00230 125 4ZZ 0.00462 126 4XY 0.00713 127 4XZ 0.00536 128 4YZ 0.00752 129 13 C 1S 1.99262 130 2S 0.70375 131 2PX 0.60229 132 2PY 0.72575 133 2PZ 0.69713 134 3S 0.58679 135 3PX 0.33965 136 3PY 0.24544 137 3PZ 0.24621 138 4XX -0.01606 139 4YY 0.01166 140 4ZZ -0.00555 141 4XY 0.00345 142 4XZ 0.00783 143 4YZ 0.00693 144 14 C 1S 1.99196 145 2S 0.70788 146 2PX 0.60698 147 2PY 0.74879 148 2PZ 0.72127 149 3S 0.49776 150 3PX 0.40278 151 3PY 0.20000 152 3PZ 0.21536 153 4XX -0.01974 154 4YY 0.00166 155 4ZZ 0.00312 156 4XY 0.00646 157 4XZ 0.00532 158 4YZ 0.01200 159 15 C 1S 1.99196 160 2S 0.70788 161 2PX 0.60696 162 2PY 0.74878 163 2PZ 0.72128 164 3S 0.49774 165 3PX 0.40279 166 3PY 0.20003 167 3PZ 0.21532 168 4XX -0.01975 169 4YY 0.00166 170 4ZZ 0.00312 171 4XY 0.00646 172 4XZ 0.00532 173 4YZ 0.01200 174 16 H 1S 0.53316 175 2S 0.34212 176 17 H 1S 0.53342 177 2S 0.33924 178 18 H 1S 0.53342 179 2S 0.33923 180 19 H 1S 0.53316 181 2S 0.34211 182 20 H 1S 0.53326 183 2S 0.34344 184 21 H 1S 0.53326 185 2S 0.34344 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653421 -0.062509 -0.062520 0.370049 0.005510 0.005510 2 C -0.062509 4.925889 0.511358 0.005085 0.363406 -0.045557 3 C -0.062520 0.511358 4.925895 0.005090 -0.045552 0.363410 4 H 0.370049 0.005085 0.005090 0.603012 -0.000316 -0.000316 5 H 0.005510 0.363406 -0.045552 -0.000316 0.566966 -0.000241 6 H 0.005510 -0.045557 0.363410 -0.000316 -0.000241 0.566959 7 H 0.344915 0.005054 0.005051 -0.067628 0.000722 0.000723 8 O 0.265689 -0.040902 0.232638 -0.034069 0.002095 -0.034863 9 O 0.265651 0.232634 -0.040900 -0.034065 -0.034866 0.002094 10 C 0.001063 -0.005100 0.108686 0.000222 0.001566 -0.025386 11 C 0.000003 -0.008675 -0.016326 -0.000003 0.000177 -0.002069 12 C 0.000003 -0.016337 -0.008676 -0.000003 -0.002062 0.000178 13 C 0.001062 0.108684 -0.005098 0.000223 -0.025386 0.001567 14 C 0.002095 -0.014280 -0.027144 -0.000026 -0.000240 0.001156 15 C 0.002094 -0.027138 -0.014285 -0.000026 0.001155 -0.000242 16 H -0.000074 0.000944 -0.008924 0.000003 -0.000045 0.000007 17 H -0.000011 0.000464 -0.005289 -0.000001 -0.000511 0.007913 18 H -0.000011 -0.005287 0.000464 -0.000001 0.007909 -0.000510 19 H -0.000074 -0.008927 0.000945 0.000003 0.000006 -0.000045 20 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 21 H 0.000109 0.000247 0.000045 0.000087 0.000012 -0.000105 22 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 23 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.344915 0.265689 0.265651 0.001063 0.000003 0.000003 2 C 0.005054 -0.040902 0.232634 -0.005100 -0.008675 -0.016337 3 C 0.005051 0.232638 -0.040900 0.108686 -0.016326 -0.008676 4 H -0.067628 -0.034069 -0.034065 0.000222 -0.000003 -0.000003 5 H 0.000722 0.002095 -0.034866 0.001566 0.000177 -0.002062 6 H 0.000723 -0.034863 0.002094 -0.025386 -0.002069 0.000178 7 H 0.685987 -0.050490 -0.050481 -0.000105 0.000003 0.000003 8 O -0.050490 8.198858 -0.046033 -0.020446 0.000366 0.000172 9 O -0.050481 -0.046033 8.198952 -0.000062 0.000171 0.000367 10 C -0.000105 -0.020446 -0.000062 4.996727 0.371250 -0.035094 11 C 0.000003 0.000366 0.000171 0.371250 5.075066 0.329151 12 C 0.000003 0.000172 0.000367 -0.035094 0.329151 5.075070 13 C -0.000105 -0.000064 -0.020454 -0.023076 -0.035086 0.371233 14 C 0.000173 0.002499 0.001621 -0.040451 -0.030120 -0.024795 15 C 0.000173 0.001625 0.002493 0.567567 -0.024794 -0.030112 16 H 0.000000 0.000694 -0.000014 0.361727 -0.053192 0.005215 17 H 0.000001 0.000142 -0.000004 -0.037712 0.356907 -0.028743 18 H 0.000001 -0.000004 0.000142 0.001631 -0.028748 0.356918 19 H 0.000000 -0.000014 0.000695 0.000197 0.005215 -0.053189 20 H 0.000002 -0.000013 0.000456 0.005862 -0.000116 0.005622 21 H 0.000002 0.000456 -0.000013 -0.049072 0.005622 -0.000116 22 H 0.000000 -0.000024 -0.000001 -0.034288 0.368642 -0.035153 23 H 0.000000 -0.000001 -0.000024 0.002203 -0.035153 0.368642 13 14 15 16 17 18 1 C 0.001062 0.002095 0.002094 -0.000074 -0.000011 -0.000011 2 C 0.108684 -0.014280 -0.027138 0.000944 0.000464 -0.005287 3 C -0.005098 -0.027144 -0.014285 -0.008924 -0.005289 0.000464 4 H 0.000223 -0.000026 -0.000026 0.000003 -0.000001 -0.000001 5 H -0.025386 -0.000240 0.001155 -0.000045 -0.000511 0.007909 6 H 0.001567 0.001156 -0.000242 0.000007 0.007913 -0.000510 7 H -0.000105 0.000173 0.000173 0.000000 0.000001 0.000001 8 O -0.000064 0.002499 0.001625 0.000694 0.000142 -0.000004 9 O -0.020454 0.001621 0.002493 -0.000014 -0.000004 0.000142 10 C -0.023076 -0.040451 0.567567 0.361727 -0.037712 0.001631 11 C -0.035086 -0.030120 -0.024794 -0.053192 0.356907 -0.028748 12 C 0.371233 -0.024795 -0.030112 0.005215 -0.028743 0.356918 13 C 4.996763 0.567545 -0.040452 0.000197 0.001627 -0.037705 14 C 0.567545 4.863749 0.513847 0.007059 0.000900 0.003490 15 C -0.040452 0.513847 4.863698 -0.038390 0.003488 0.000899 16 H 0.000197 0.007059 -0.038390 0.610159 -0.001209 -0.000165 17 H 0.001627 0.000900 0.003488 -0.001209 0.625256 -0.011487 18 H -0.037705 0.003490 0.000899 -0.000165 -0.011487 0.625234 19 H 0.361730 -0.038391 0.007059 -0.000003 -0.000165 -0.001213 20 H -0.049075 0.366955 -0.050068 -0.000146 0.000016 -0.000185 21 H 0.005863 -0.050069 0.366953 -0.007911 -0.000185 0.000016 22 H 0.002207 0.001825 -0.005802 -0.000544 -0.043452 0.004710 23 H -0.034292 -0.005808 0.001828 -0.000109 0.004712 -0.043447 19 20 21 22 23 1 C -0.000074 0.000109 0.000109 0.000000 0.000000 2 C -0.008927 0.000046 0.000247 0.000388 0.002107 3 C 0.000945 0.000247 0.000045 0.002106 0.000388 4 H 0.000003 0.000088 0.000087 0.000000 0.000000 5 H 0.000006 -0.000105 0.000012 0.000014 -0.000275 6 H -0.000045 0.000012 -0.000105 -0.000275 0.000014 7 H 0.000000 0.000002 0.000002 0.000000 0.000000 8 O -0.000014 -0.000013 0.000456 -0.000024 -0.000001 9 O 0.000695 0.000456 -0.000013 -0.000001 -0.000024 10 C 0.000197 0.005862 -0.049072 -0.034288 0.002203 11 C 0.005215 -0.000116 0.005622 0.368642 -0.035153 12 C -0.053189 0.005622 -0.000116 -0.035153 0.368642 13 C 0.361730 -0.049075 0.005863 0.002207 -0.034292 14 C -0.038391 0.366955 -0.050069 0.001825 -0.005808 15 C 0.007059 -0.050068 0.366953 -0.005802 0.001828 16 H -0.000003 -0.000146 -0.007911 -0.000544 -0.000109 17 H -0.000165 0.000016 -0.000185 -0.043452 0.004712 18 H -0.001213 -0.000185 0.000016 0.004710 -0.043447 19 H 0.610147 -0.007911 -0.000146 -0.000109 -0.000541 20 H -0.007911 0.612024 -0.007056 -0.000002 -0.000064 21 H -0.000146 -0.007056 0.612024 -0.000064 -0.000002 22 H -0.000109 -0.000002 -0.000064 0.601474 -0.010679 23 H -0.000541 -0.000064 -0.000002 -0.010679 0.601471 Mulliken charges: 1 1 C 0.207912 2 C 0.078406 3 C 0.078392 4 H 0.152589 5 H 0.160060 6 H 0.160067 7 H 0.125997 8 O -0.478311 9 O -0.478359 10 C -0.147909 11 C -0.278291 12 C -0.278293 13 C -0.147907 14 C -0.101589 15 C -0.101567 16 H 0.124722 17 H 0.127344 18 H 0.127349 19 H 0.124731 20 H 0.123304 21 H 0.123304 22 H 0.149024 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486498 2 C 0.238465 3 C 0.238458 8 O -0.478311 9 O -0.478359 10 C -0.023187 11 C -0.001924 12 C -0.001916 13 C -0.023177 14 C 0.021715 15 C 0.021737 APT charges: 1 1 C 0.812949 2 C 0.311518 3 C 0.311467 4 H -0.052701 5 H 0.010272 6 H 0.010256 7 H -0.128406 8 O -0.647117 9 O -0.647082 10 C 0.096358 11 C 0.094285 12 C 0.094294 13 C 0.096336 14 C -0.068052 15 C -0.068024 16 H -0.023355 17 H -0.045913 18 H -0.045909 19 H -0.023335 20 H 0.007991 21 H 0.007995 22 H -0.051911 23 H -0.051918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631843 2 C 0.321790 3 C 0.321723 8 O -0.647117 9 O -0.647082 10 C 0.073002 11 C -0.003539 12 C -0.003533 13 C 0.073001 14 C -0.060060 15 C -0.060029 Electronic spatial extent (au): = 1485.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5559 YY= -66.3028 ZZ= -62.1439 XY= -0.0017 XZ= 2.8233 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4450 YY= -2.3019 ZZ= 1.8569 XY= -0.0017 XZ= 2.8233 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7716 YYY= -0.0007 ZZZ= -0.9029 XYY= -4.0795 XXY= -0.0031 XXZ= 0.4499 XZZ= 11.0211 YZZ= -0.0012 YYZ= -2.8062 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8689 YYYY= -453.5150 ZZZZ= -374.8042 XXXY= -0.0126 XXXZ= 18.8595 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 10.4008 ZZZY= -0.0020 XXYY= -281.2151 XXZZ= -255.2167 YYZZ= -134.4973 XXYZ= 0.0054 YYXZ= 1.1860 ZZXY= -0.0012 N-N= 6.491514995334D+02 E-N=-2.463410926710D+03 KE= 4.958692092623D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026266 2 O -19.168133 29.026354 3 O -10.286016 15.888300 4 O -10.237378 15.880868 5 O -10.236770 15.892192 6 O -10.185784 15.881675 7 O -10.185614 15.887767 8 O -10.185000 15.891189 9 O -10.184984 15.885231 10 O -10.169179 15.876564 11 O -10.168690 15.886140 12 O -1.102103 2.290444 13 O -1.006390 2.783780 14 O -0.830584 1.393776 15 O -0.761089 1.732909 16 O -0.735994 1.473514 17 O -0.729959 1.511907 18 O -0.641458 1.871393 19 O -0.607837 1.694925 20 O -0.606733 1.506918 21 O -0.585296 1.405906 22 O -0.528800 1.344221 23 O -0.500673 1.235706 24 O -0.494693 0.988516 25 O -0.470842 1.372481 26 O -0.453088 1.129537 27 O -0.451445 1.558099 28 O -0.439891 1.455849 29 O -0.408474 1.373782 30 O -0.397518 1.222897 31 O -0.388480 1.334790 32 O -0.379517 1.738586 33 O -0.362689 1.577769 34 O -0.351209 2.029321 35 O -0.345822 1.372092 36 O -0.328472 2.079828 37 O -0.322518 1.475506 38 O -0.317247 1.376118 39 O -0.274639 1.485886 40 O -0.196485 1.364493 41 O -0.190533 1.731111 42 V -0.004620 1.485917 43 V 0.015425 1.609468 44 V 0.081004 0.915262 45 V 0.109310 1.687725 46 V 0.112678 1.183811 47 V 0.119657 0.934102 48 V 0.130578 1.027826 49 V 0.133831 1.168388 50 V 0.145678 1.769705 51 V 0.154502 1.476388 52 V 0.169650 1.340582 53 V 0.171645 1.166272 54 V 0.175195 1.480280 55 V 0.180012 1.673627 56 V 0.197230 1.280097 57 V 0.203001 1.210229 58 V 0.212524 2.247622 59 V 0.242897 1.377417 60 V 0.243185 1.426325 61 V 0.247891 1.298403 62 V 0.305765 1.659870 63 V 0.317430 1.461594 64 V 0.328648 1.784636 65 V 0.375844 2.420482 66 V 0.435525 1.974887 67 V 0.470784 1.836149 68 V 0.482678 1.849407 69 V 0.487317 1.723486 70 V 0.505746 1.943971 71 V 0.530409 2.087615 72 V 0.534114 2.110026 73 V 0.546823 2.682732 74 V 0.570168 2.010562 75 V 0.573646 2.105106 76 V 0.582501 1.893065 77 V 0.582919 2.333095 78 V 0.605963 2.037572 79 V 0.626453 1.941504 80 V 0.646682 2.544729 81 V 0.651714 2.585759 82 V 0.680289 2.396479 83 V 0.691752 2.207283 84 V 0.725478 2.420013 85 V 0.738146 2.502909 86 V 0.747071 2.102120 87 V 0.763061 2.595570 88 V 0.804856 2.689949 89 V 0.813014 2.493265 90 V 0.824745 2.636461 91 V 0.835674 2.550351 92 V 0.847834 2.544089 93 V 0.849115 2.717452 94 V 0.859144 2.467346 95 V 0.866606 2.758919 96 V 0.882328 2.477262 97 V 0.888056 2.763380 98 V 0.891081 2.716567 99 V 0.897262 2.421069 100 V 0.904019 2.640317 101 V 0.919496 2.645947 102 V 0.950567 2.581696 103 V 0.962272 2.723217 104 V 0.973377 2.502462 105 V 0.985582 2.702199 106 V 1.011337 2.626562 107 V 1.053463 2.443993 108 V 1.076173 2.863287 109 V 1.120394 2.670606 110 V 1.129703 2.448529 111 V 1.140316 2.491299 112 V 1.148148 2.912105 113 V 1.199608 2.731522 114 V 1.202991 2.410016 115 V 1.251528 2.442987 116 V 1.290014 2.616430 117 V 1.314297 3.086934 118 V 1.329370 2.513870 119 V 1.399891 2.550884 120 V 1.415009 2.593743 121 V 1.441392 2.613885 122 V 1.462976 2.614779 123 V 1.486724 2.665832 124 V 1.533136 2.751291 125 V 1.563965 2.815449 126 V 1.584111 2.784665 127 V 1.628995 2.826424 128 V 1.644067 2.794718 129 V 1.679777 2.874916 130 V 1.732447 2.883996 131 V 1.746820 2.873316 132 V 1.759790 3.108749 133 V 1.792204 3.008090 134 V 1.858000 3.081148 135 V 1.870860 3.167696 136 V 1.893850 3.375081 137 V 1.898626 3.265865 138 V 1.944179 3.272777 139 V 1.961285 3.453988 140 V 1.963131 3.440261 141 V 1.988856 3.731045 142 V 2.013195 3.677433 143 V 2.015467 3.676652 144 V 2.023232 3.500537 145 V 2.059312 3.569012 146 V 2.077833 3.498395 147 V 2.098824 3.469709 148 V 2.113560 3.535554 149 V 2.181143 3.674582 150 V 2.183647 3.631418 151 V 2.237869 3.551341 152 V 2.261901 3.625785 153 V 2.278311 3.581192 154 V 2.279662 3.534028 155 V 2.316307 3.724571 156 V 2.318617 3.591501 157 V 2.372417 3.754147 158 V 2.414602 3.847211 159 V 2.448601 3.809411 160 V 2.459896 3.794887 161 V 2.464042 3.874342 162 V 2.482316 3.840078 163 V 2.510903 4.035243 164 V 2.550339 3.953477 165 V 2.590765 4.382674 166 V 2.633649 4.414854 167 V 2.648773 4.252940 168 V 2.674125 4.230552 169 V 2.691902 4.389517 170 V 2.701522 4.314746 171 V 2.754786 4.306915 172 V 2.767527 4.287439 173 V 2.803494 4.638611 174 V 2.888701 4.501808 175 V 2.896777 4.660160 176 V 2.943395 4.756892 177 V 3.132766 4.935531 178 V 3.137576 4.878299 179 V 4.011804 10.923745 180 V 4.124353 10.773982 181 V 4.127738 10.127312 182 V 4.223108 10.317793 183 V 4.288388 10.231926 184 V 4.360776 10.435709 185 V 4.379938 10.330057 186 V 4.448627 10.394579 187 V 4.508997 10.502663 188 V 4.603274 10.567513 189 V 4.870978 11.529768 Total kinetic energy from orbitals= 4.958692092623D+02 Exact polarizability: 113.355 0.002 96.186 -1.770 0.001 95.221 Approx polarizability: 162.472 0.010 175.997 -16.887 0.003 166.127 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 --- -520.9589 -6.4263 -4.5867 -4.3192 -0.0005 0.0007 Low frequencies --- 0.0008 65.9182 111.3791 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1814827 6.7627533 5.4337501 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 -- -520.9589 65.9077 111.3783 Red. masses -- 7.0570 3.4202 2.2886 Frc consts -- 1.1284 0.0088 0.0167 IR Inten -- 0.5106 0.3415 1.2819 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 5 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 7 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 11 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 12 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 13 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 14 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.08 0.00 -0.02 15 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 16 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 17 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 18 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 19 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 20 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 21 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 22 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 23 1 -0.06 -0.02 -0.15 0.01 0.00 0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8400 162.6144 167.7946 Red. masses -- 4.4013 2.6036 4.6510 Frc consts -- 0.0451 0.0406 0.0772 IR Inten -- 0.0282 0.0368 1.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 0.21 0.00 -0.08 5 1 0.00 0.04 0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 11 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 12 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 13 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 14 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 15 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 16 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 17 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 18 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 19 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 20 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 21 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 22 1 -0.20 0.18 0.12 -0.10 0.18 0.39 -0.05 0.00 0.14 23 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5600 264.5745 391.1710 Red. masses -- 4.1728 4.1080 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0749 0.7800 3.5591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 5 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 6 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 7 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 11 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 12 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 13 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 14 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 15 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 16 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 17 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 18 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 19 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 20 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 21 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 22 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 23 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 10 11 12 A A A Frequencies -- 527.5428 549.2873 582.5903 Red. masses -- 3.2821 5.4808 3.8358 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0245 0.0081 1.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 2 6 -0.12 -0.01 0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 3 6 0.12 -0.01 -0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 4 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 5 1 -0.05 -0.05 0.03 -0.01 0.04 0.03 -0.36 0.05 0.34 6 1 0.05 -0.05 -0.03 0.01 0.04 -0.03 0.36 0.05 -0.34 7 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 8 8 -0.03 -0.01 0.05 -0.02 0.01 0.01 -0.04 -0.01 0.09 9 8 0.03 -0.01 -0.05 0.02 0.01 -0.01 0.04 -0.01 -0.09 10 6 -0.09 -0.02 0.05 0.08 -0.06 0.16 0.07 0.03 -0.04 11 6 -0.01 0.02 -0.01 0.16 0.21 0.14 0.03 -0.01 0.00 12 6 0.01 0.02 0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 13 6 0.09 -0.02 -0.05 -0.08 -0.06 -0.16 -0.07 0.03 0.04 14 6 -0.23 0.03 0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.02 15 6 0.23 0.03 -0.08 0.07 -0.18 0.20 -0.12 0.03 0.02 16 1 0.04 0.00 -0.02 -0.09 -0.07 -0.09 0.04 0.03 0.02 17 1 0.13 0.05 0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 18 1 -0.13 0.05 -0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 19 1 -0.04 0.00 0.02 0.09 -0.07 0.09 -0.04 0.03 -0.02 20 1 -0.52 0.08 0.21 -0.04 -0.02 -0.32 0.28 0.00 -0.09 21 1 0.52 0.08 -0.21 0.04 -0.02 0.31 -0.28 0.00 0.09 22 1 -0.07 0.03 -0.20 0.17 0.13 0.06 0.06 -0.02 0.16 23 1 0.07 0.03 0.20 -0.17 0.13 -0.06 -0.06 -0.02 -0.16 13 14 15 A A A Frequencies -- 597.3813 700.9939 744.6140 Red. masses -- 5.4916 1.1697 6.5770 Frc consts -- 1.1546 0.3386 2.1485 IR Inten -- 2.4042 19.8487 1.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 3 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 4 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 5 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 6 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 7 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 11 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 12 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 13 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 14 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 15 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 16 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 17 1 0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 18 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 19 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 20 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 21 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 22 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.02 -0.06 23 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 16 17 18 A A A Frequencies -- 781.1899 817.5903 818.3765 Red. masses -- 1.1467 1.6050 1.5520 Frc consts -- 0.4123 0.6321 0.6124 IR Inten -- 15.4325 0.8631 26.6830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 0.38 -0.18 -0.33 0.01 0.02 -0.05 0.40 -0.20 -0.48 6 1 0.38 0.18 -0.33 -0.01 0.02 0.05 -0.40 -0.20 0.47 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 8 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 10 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 11 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 12 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 13 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 14 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 15 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 16 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 17 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 18 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 19 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 20 1 0.27 -0.08 -0.09 -0.27 0.01 0.07 0.14 -0.05 0.00 21 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.14 -0.05 0.00 22 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 23 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 19 20 21 A A A Frequencies -- 837.6020 849.3855 866.7911 Red. masses -- 1.9905 1.6204 3.8468 Frc consts -- 0.8228 0.6888 1.7028 IR Inten -- 0.6367 1.7938 11.9603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 6 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 7 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 14 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 15 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 16 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 17 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 18 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 19 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 20 1 -0.09 0.02 -0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 21 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 22 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 23 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 22 23 24 A A A Frequencies -- 925.8598 961.4648 961.7379 Red. masses -- 2.1421 1.2950 1.7612 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6567 0.1779 0.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 3 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.01 -0.01 6 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 7 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 10 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 11 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 12 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 14 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 15 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 16 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.12 17 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 18 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 19 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.10 20 1 -0.10 -0.23 0.24 -0.32 0.10 0.14 -0.53 0.12 0.32 21 1 0.10 -0.23 -0.24 -0.30 -0.09 0.13 0.54 0.12 -0.32 22 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 23 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.08 -0.11 25 26 27 A A A Frequencies -- 972.1106 1008.1365 1016.8687 Red. masses -- 3.5432 1.7773 5.8234 Frc consts -- 1.9728 1.0642 3.5478 IR Inten -- 62.0403 6.3524 2.2994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 4 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 5 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 6 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.14 7 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 8 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 10 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 11 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 12 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 13 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 14 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 15 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 16 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 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 0.00 0.04 0.00 0.07 0.05 0.09 0.05 19 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 20 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 21 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 22 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 23 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9497 1051.8541 1072.3156 Red. masses -- 2.8534 2.0157 1.8906 Frc consts -- 1.7661 1.3140 1.2808 IR Inten -- 4.6134 5.3953 82.6361 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.14 0.00 -0.01 2 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 3 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 4 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 5 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 8 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 11 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 13 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 14 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 15 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 16 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 17 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 18 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 19 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 20 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 21 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 22 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 23 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1442 1111.3778 1163.9810 Red. masses -- 3.0186 1.7462 1.5059 Frc consts -- 2.0750 1.2707 1.2021 IR Inten -- 1.4168 4.7886 9.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 4 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 5 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 6 1 -0.60 -0.08 0.08 0.05 -0.08 0.02 -0.07 0.13 -0.07 7 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 8 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 11 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 12 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 14 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 16 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 17 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 18 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 19 1 -0.01 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 20 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 21 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 22 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 23 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6532 1191.3299 1198.7944 Red. masses -- 1.1805 1.1627 1.9737 Frc consts -- 0.9810 0.9723 1.6712 IR Inten -- 65.8029 0.0073 235.0180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 5 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.36 0.35 0.20 6 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.36 -0.35 0.20 7 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 11 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 14 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 15 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 16 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 17 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 18 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 19 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 20 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 21 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 22 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 23 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 37 38 39 A A A Frequencies -- 1212.6136 1233.9254 1290.5975 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3226 4.8232 3.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 0.01 4 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 6 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 7 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.03 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 13 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 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 0.15 0.22 0.15 0.09 0.42 0.14 19 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 20 1 0.00 0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 21 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 22 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 23 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 40 41 42 A A A Frequencies -- 1304.9928 1324.0244 1370.2940 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5255 9.8517 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 6 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 11 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 12 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 14 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 15 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 16 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 17 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 18 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 19 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 20 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 21 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 22 1 -0.02 0.07 -0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 23 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1446 1459.6022 1461.2118 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5773 IR Inten -- 2.7881 5.4373 58.7214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 5 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 7 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 14 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 15 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 16 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 17 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 18 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 19 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 20 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 21 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 22 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 23 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 46 47 48 A A A Frequencies -- 1483.5673 1518.1577 1538.9992 Red. masses -- 1.8468 1.0984 1.2157 Frc consts -- 2.3949 1.4916 1.6966 IR Inten -- 9.6814 0.8051 9.8774 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 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 5 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 7 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 11 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 14 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 15 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 16 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 17 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 18 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 19 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 20 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 21 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 22 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 23 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 49 50 51 A A A Frequencies -- 1568.9563 1573.4302 1613.1436 Red. masses -- 2.6851 1.2363 3.8024 Frc consts -- 3.8944 1.8033 5.8299 IR Inten -- 18.6302 1.1733 1.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.38 0.00 0.13 0.66 0.00 -0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 6 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 7 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 11 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 12 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 13 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 14 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 15 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 16 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 17 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 18 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 19 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 20 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 21 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 22 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 23 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 52 53 54 A A A Frequencies -- 2966.6934 3016.5044 3032.3323 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6872 36.2118 76.4932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 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 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 12 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 18 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 19 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 23 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4244 3058.2895 3111.5442 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2507 IR Inten -- 3.7343 54.7713 40.9484 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 -0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.11 0.20 0.53 0.10 -0.19 -0.49 0.00 0.00 0.00 18 1 0.11 0.21 -0.54 0.10 0.19 -0.49 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.37 -0.13 0.09 0.42 0.15 -0.10 0.00 0.00 0.00 23 1 0.35 -0.13 -0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3559 3163.3319 3182.8166 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0192 2.4040 29.6694 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 14 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 16 1 -0.09 0.63 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 17 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 18 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 19 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 20 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 21 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6497 3240.2102 3259.5924 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2824 0.3592 8.2316 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.857651806.381981945.90708 X 0.99964 -0.00001 0.02683 Y 0.00001 1.00000 0.00001 Z -0.02683 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95348 0.99909 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.6 (Joules/Mol) 121.38804 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.83 160.25 189.69 233.97 241.42 (Kelvin) 334.60 380.66 562.81 759.02 790.30 838.22 859.50 1008.57 1071.33 1123.96 1176.33 1177.46 1205.12 1222.07 1247.12 1332.10 1383.33 1383.72 1398.65 1450.48 1463.05 1474.67 1513.38 1542.82 1554.08 1599.02 1674.71 1708.77 1714.06 1724.80 1744.68 1775.34 1856.88 1877.59 1904.97 1971.54 2021.69 2100.04 2102.36 2134.52 2184.29 2214.27 2257.38 2263.81 2320.95 4268.40 4340.07 4362.84 4364.42 4400.19 4476.81 4547.04 4551.32 4579.36 4602.14 4661.93 4689.82 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158440 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.626 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 25.094 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.245 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 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 0.132624D-72 -72.877377 -167.806361 Total V=0 0.126057D+17 16.100568 37.072927 Vib (Bot) 0.278888D-86 -86.554571 -199.299265 Vib (Bot) 1 0.313096D+01 0.495677 1.141338 Vib (Bot) 2 0.183834D+01 0.264426 0.608864 Vib (Bot) 3 0.154559D+01 0.189095 0.435406 Vib (Bot) 4 0.124221D+01 0.094196 0.216895 Vib (Bot) 5 0.120189D+01 0.079864 0.183893 Vib (Bot) 6 0.845962D+00 -0.072649 -0.167281 Vib (Bot) 7 0.732465D+00 -0.135213 -0.311339 Vib (Bot) 8 0.458573D+00 -0.338591 -0.779635 Vib (Bot) 9 0.303852D+00 -0.517338 -1.191216 Vib (Bot) 10 0.285898D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260881D+00 -0.583558 -1.343691 Vib (Bot) 12 0.250630D+00 -0.600967 -1.383777 Vib (V=0) 0.265078D+03 2.423374 5.580024 Vib (V=0) 1 0.367063D+01 0.564740 1.300363 Vib (V=0) 2 0.240512D+01 0.381138 0.877602 Vib (V=0) 3 0.212445D+01 0.327247 0.753515 Vib (V=0) 4 0.183906D+01 0.264597 0.609257 Vib (V=0) 5 0.180174D+01 0.255693 0.588754 Vib (V=0) 6 0.148268D+01 0.171046 0.393848 Vib (V=0) 7 0.138685D+01 0.142030 0.327036 Vib (V=0) 8 0.117845D+01 0.071310 0.164197 Vib (V=0) 9 0.108509D+01 0.035464 0.081659 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026928 0.062004 Vib (V=0) 12 0.105930D+01 0.025019 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645082D+06 5.809615 13.377132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014536 -0.000031880 -0.000010073 2 6 -0.000015748 -0.000001198 0.000014093 3 6 0.000001844 -0.000017217 0.000008428 4 1 0.000003997 0.000001734 -0.000000495 5 1 -0.000004187 -0.000000314 -0.000000003 6 1 -0.000000873 0.000001986 0.000002409 7 1 -0.000003850 -0.000010008 0.000005183 8 8 0.000005573 0.000031355 -0.000002349 9 8 -0.000005115 0.000024414 -0.000007436 10 6 -0.000004298 -0.000000600 0.000002536 11 6 0.000002232 -0.000000007 0.000002589 12 6 -0.000003625 -0.000002220 -0.000003204 13 6 0.000001805 0.000002132 -0.000003996 14 6 0.000005981 0.000001414 0.000000611 15 6 -0.000001337 -0.000001625 -0.000002487 16 1 0.000000822 0.000000054 -0.000001504 17 1 -0.000001371 0.000000118 -0.000001199 18 1 0.000000089 -0.000000743 -0.000001382 19 1 -0.000001685 0.000000241 -0.000000391 20 1 0.000001450 0.000000442 0.000000267 21 1 0.000003630 0.000000540 0.000001192 22 1 -0.000000384 0.000000306 -0.000001873 23 1 0.000000513 0.000001078 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031880 RMS 0.000007809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028624 RMS 0.000003958 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 --- -0.03049 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02538 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05214 0.05370 0.05408 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09060 Eigenvalues --- 0.09928 0.10479 0.10636 0.11629 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26774 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32972 0.33209 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35804 0.35975 0.37097 0.37099 0.40579 Eigenvalues --- 0.42543 0.43449 0.44315 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56946 0.56940 -0.17311 0.17304 0.15258 D17 D75 D51 D65 D43 1 -0.15253 -0.12041 0.12040 0.11464 -0.11464 Angle between quadratic step and forces= 79.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025586 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68429 0.00002 0.00000 0.00010 0.00010 2.68440 R4 2.68449 -0.00003 0.00000 -0.00009 -0.00009 2.68440 R5 2.61427 0.00000 0.00000 -0.00003 -0.00003 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63221 -0.00002 0.00000 -0.00009 -0.00009 2.63212 R8 4.34817 0.00000 0.00000 0.00016 0.00016 4.34833 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R11 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R22 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R23 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.93009 0.00000 0.00000 -0.00005 -0.00005 1.93005 A2 1.91225 -0.00001 0.00000 -0.00005 -0.00005 1.91220 A3 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A4 1.91790 0.00001 0.00000 0.00005 0.00005 1.91795 A5 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A6 1.87255 0.00001 0.00000 0.00006 0.00006 1.87260 A7 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86838 A10 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A11 1.54615 0.00000 0.00000 -0.00010 -0.00010 1.54605 A12 1.78468 0.00000 0.00000 0.00015 0.00015 1.78483 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90149 0.00000 0.00000 0.00006 0.00006 1.90156 A15 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03273 0.00000 0.00000 -0.00009 -0.00009 2.03264 A17 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A18 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A19 1.84721 -0.00002 0.00000 0.00001 0.00001 1.84721 A20 1.84711 0.00000 0.00000 0.00010 0.00010 1.84721 A21 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A22 1.69837 0.00000 0.00000 0.00012 0.00012 1.69849 A23 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A24 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A25 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A26 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A27 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A28 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A29 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A30 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A31 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A32 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A33 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.93664 0.00000 0.00000 0.00002 0.00002 1.93667 A35 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A36 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A37 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A38 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A39 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A40 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A41 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A42 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A43 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A44 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A45 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A46 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A47 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A48 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A49 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A50 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 D1 2.37672 0.00000 0.00000 -0.00068 -0.00068 2.37603 D2 -1.78250 0.00000 0.00000 -0.00075 -0.00075 -1.78325 D3 0.30214 0.00000 0.00000 -0.00070 -0.00070 0.30144 D4 -2.37660 0.00000 0.00000 0.00056 0.00056 -2.37604 D5 1.78262 0.00001 0.00000 0.00062 0.00062 1.78325 D6 -0.30198 0.00000 0.00000 0.00054 0.00054 -0.30144 D7 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D8 2.59266 0.00000 0.00000 -0.00027 -0.00027 2.59239 D9 -1.77266 0.00000 0.00000 -0.00019 -0.00019 -1.77285 D10 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59239 D11 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D12 1.91811 0.00000 0.00000 -0.00017 -0.00017 1.91794 D13 1.77317 0.00000 0.00000 -0.00032 -0.00032 1.77285 D14 -1.91753 0.00000 0.00000 -0.00041 -0.00042 -1.91794 D15 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D16 0.18735 0.00000 0.00000 -0.00018 -0.00018 0.18717 D17 -2.47157 0.00000 0.00000 -0.00017 -0.00017 -2.47174 D18 2.16078 0.00000 0.00000 -0.00013 -0.00013 2.16065 D19 -1.12731 0.00000 0.00000 0.00026 0.00026 -1.12706 D20 0.99624 0.00000 0.00000 0.00027 0.00027 0.99651 D21 3.11039 0.00000 0.00000 0.00026 0.00026 3.11066 D22 1.11953 0.00000 0.00000 0.00022 0.00022 1.11975 D23 -3.04010 0.00000 0.00000 0.00024 0.00024 -3.03987 D24 -0.92595 0.00000 0.00000 0.00023 0.00023 -0.92572 D25 -3.12521 0.00000 0.00000 0.00019 0.00019 -3.12502 D26 -1.00165 0.00000 0.00000 0.00021 0.00021 -1.00145 D27 1.11250 0.00000 0.00000 0.00020 0.00020 1.11270 D28 -0.18775 0.00000 0.00000 0.00059 0.00059 -0.18717 D29 2.47122 0.00000 0.00000 0.00052 0.00052 2.47174 D30 -2.16118 0.00000 0.00000 0.00053 0.00053 -2.16065 D31 1.12678 0.00000 0.00000 0.00028 0.00028 1.12706 D32 -0.99683 0.00000 0.00000 0.00032 0.00032 -0.99651 D33 -3.11093 0.00000 0.00000 0.00028 0.00028 -3.11066 D34 -1.12004 0.00000 0.00000 0.00029 0.00029 -1.11975 D35 3.03954 0.00000 0.00000 0.00033 0.00033 3.03987 D36 0.92544 0.00000 0.00000 0.00028 0.00028 0.92572 D37 3.12465 0.00000 0.00000 0.00037 0.00037 3.12502 D38 1.00104 0.00000 0.00000 0.00041 0.00041 1.00145 D39 -1.11306 0.00000 0.00000 0.00037 0.00037 -1.11270 D40 -1.21362 0.00000 0.00000 0.00020 0.00020 -1.21342 D41 0.96133 0.00000 0.00000 0.00019 0.00019 0.96153 D42 2.96100 0.00000 0.00000 0.00020 0.00020 2.96120 D43 0.55015 0.00000 0.00000 0.00033 0.00033 0.55048 D44 2.72510 0.00000 0.00000 0.00033 0.00033 2.72543 D45 -1.55842 0.00000 0.00000 0.00033 0.00033 -1.55809 D46 -3.00558 0.00000 0.00000 0.00024 0.00024 -3.00534 D47 -0.83063 0.00000 0.00000 0.00024 0.00024 -0.83039 D48 1.16904 0.00000 0.00000 0.00025 0.00025 1.16928 D49 1.15232 0.00000 0.00000 0.00003 0.00003 1.15235 D50 -1.73962 0.00000 0.00000 -0.00008 -0.00008 -1.73970 D51 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D52 2.81033 0.00000 0.00000 -0.00014 -0.00014 2.81018 D53 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D54 0.09525 0.00000 0.00000 -0.00005 -0.00005 0.09520 D55 0.00040 0.00000 0.00000 -0.00041 -0.00041 0.00000 D56 2.16770 0.00000 0.00000 -0.00039 -0.00039 2.16731 D57 -2.09692 0.00000 0.00000 -0.00040 -0.00040 -2.09732 D58 -2.16690 0.00000 0.00000 -0.00042 -0.00042 -2.16732 D59 0.00039 0.00000 0.00000 -0.00040 -0.00040 0.00000 D60 2.01895 0.00000 0.00000 -0.00041 -0.00041 2.01855 D61 2.09774 0.00000 0.00000 -0.00042 -0.00042 2.09732 D62 -2.01815 0.00000 0.00000 -0.00040 -0.00040 -2.01855 D63 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D64 1.21320 0.00000 0.00000 0.00023 0.00023 1.21342 D65 -0.55074 0.00000 0.00000 0.00027 0.00027 -0.55047 D66 3.00514 0.00000 0.00000 0.00020 0.00020 3.00534 D67 -0.96173 0.00000 0.00000 0.00020 0.00020 -0.96153 D68 -2.72566 0.00000 0.00000 0.00024 0.00024 -2.72542 D69 0.83022 0.00000 0.00000 0.00017 0.00017 0.83039 D70 -2.96140 0.00000 0.00000 0.00020 0.00020 -2.96120 D71 1.55785 0.00000 0.00000 0.00024 0.00024 1.55809 D72 -1.16946 0.00000 0.00000 0.00018 0.00018 -1.16928 D73 -1.15244 0.00000 0.00000 0.00010 0.00010 -1.15234 D74 1.73964 0.00000 0.00000 0.00005 0.00005 1.73970 D75 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D76 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D77 -2.98733 0.00000 0.00000 0.00009 0.00009 -2.98724 D78 -0.09525 0.00000 0.00000 0.00005 0.00005 -0.09520 D79 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00000 D80 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89298 D81 -2.89290 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.246481D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5146 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5577 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0983 -DE/DX = 0.0 ! ! R17 R(11,22) 1.0987 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0983 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3828 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0889 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4114 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0871 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0871 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5863 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.564 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5606 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8877 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8911 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.289 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.247 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.951 -DE/DX = 0.0 ! ! A9 A(3,2,13) 107.0512 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4629 -DE/DX = 0.0 ! ! A11 A(5,2,13) 88.5881 -DE/DX = 0.0 ! ! A12 A(9,2,13) 102.2546 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2481 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9476 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.0497 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4667 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.5816 -DE/DX = 0.0 ! ! A18 A(8,3,10) 102.2612 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8372 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8318 -DE/DX = 0.0 ! ! A21 A(3,10,11) 94.1902 -DE/DX = 0.0 ! ! A22 A(3,10,15) 97.3097 -DE/DX = 0.0 ! ! A23 A(3,10,16) 99.4829 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.6722 -DE/DX = 0.0 ! ! A25 A(11,10,16) 115.9485 -DE/DX = 0.0 ! ! A26 A(15,10,16) 118.9993 -DE/DX = 0.0 ! ! A27 A(10,11,12) 112.825 -DE/DX = 0.0 ! ! A28 A(10,11,17) 110.1642 -DE/DX = 0.0 ! ! A29 A(10,11,22) 108.0591 -DE/DX = 0.0 ! ! A30 A(12,11,17) 110.9635 -DE/DX = 0.0 ! ! A31 A(12,11,22) 109.184 -DE/DX = 0.0 ! ! A32 A(17,11,22) 105.3233 -DE/DX = 0.0 ! ! A33 A(11,12,13) 112.826 -DE/DX = 0.0 ! ! A34 A(11,12,18) 110.9616 -DE/DX = 0.0 ! ! A35 A(11,12,23) 109.1853 -DE/DX = 0.0 ! ! A36 A(13,12,18) 110.1643 -DE/DX = 0.0 ! ! A37 A(13,12,23) 108.0576 -DE/DX = 0.0 ! ! A38 A(18,12,23) 105.3243 -DE/DX = 0.0 ! ! A39 A(2,13,12) 94.1943 -DE/DX = 0.0 ! ! A40 A(2,13,14) 97.3165 -DE/DX = 0.0 ! ! A41 A(2,13,19) 99.4801 -DE/DX = 0.0 ! ! A42 A(12,13,14) 120.6673 -DE/DX = 0.0 ! ! A43 A(12,13,19) 115.9483 -DE/DX = 0.0 ! ! A44 A(14,13,19) 119.0009 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.5408 -DE/DX = 0.0 ! ! A46 A(13,14,20) 120.1314 -DE/DX = 0.0 ! ! A47 A(15,14,20) 119.7626 -DE/DX = 0.0 ! ! A48 A(10,15,14) 118.5416 -DE/DX = 0.0 ! ! A49 A(10,15,21) 120.1298 -DE/DX = 0.0 ! ! A50 A(14,15,21) 119.7615 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1759 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1299 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.3113 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.169 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.1368 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.3022 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0098 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5486 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.566 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5249 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0139 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 109.8993 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 101.595 -DE/DX = 0.0 ! ! D14 D(13,2,3,8) -109.8662 -DE/DX = 0.0 ! ! D15 D(13,2,3,10) 0.0192 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7344 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6106 -DE/DX = 0.0 ! ! D18 D(13,2,9,1) 123.8035 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) -64.5903 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) 57.0804 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 178.2124 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 64.1443 -DE/DX = 0.0 ! ! D23 D(5,2,13,14) -174.185 -DE/DX = 0.0 ! ! D24 D(5,2,13,19) -53.053 -DE/DX = 0.0 ! ! D25 D(9,2,13,12) -179.0611 -DE/DX = 0.0 ! ! D26 D(9,2,13,14) -57.3904 -DE/DX = 0.0 ! ! D27 D(9,2,13,19) 63.7416 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7573 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.5905 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -123.8266 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 64.5597 -DE/DX = 0.0 ! ! D32 D(2,3,10,15) -57.1141 -DE/DX = 0.0 ! ! D33 D(2,3,10,16) -178.2433 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) -64.1734 -DE/DX = 0.0 ! ! D35 D(6,3,10,15) 174.1528 -DE/DX = 0.0 ! ! D36 D(6,3,10,16) 53.0237 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) 179.0291 -DE/DX = 0.0 ! ! D38 D(8,3,10,15) 57.3553 -DE/DX = 0.0 ! ! D39 D(8,3,10,16) -63.7739 -DE/DX = 0.0 ! ! D40 D(3,10,11,12) -69.5352 -DE/DX = 0.0 ! ! D41 D(3,10,11,17) 55.0804 -DE/DX = 0.0 ! ! D42 D(3,10,11,22) 169.6527 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 31.5213 -DE/DX = 0.0 ! ! D44 D(15,10,11,17) 156.1368 -DE/DX = 0.0 ! ! D45 D(15,10,11,22) -89.2908 -DE/DX = 0.0 ! ! D46 D(16,10,11,12) -172.2071 -DE/DX = 0.0 ! ! D47 D(16,10,11,17) -47.5915 -DE/DX = 0.0 ! ! D48 D(16,10,11,22) 66.9808 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) 66.0231 -DE/DX = 0.0 ! ! D50 D(3,10,15,21) -99.6729 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -33.2842 -DE/DX = 0.0 ! ! D52 D(11,10,15,21) 161.0199 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) 171.1534 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 5.4575 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0232 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) 124.2001 -DE/DX = 0.0 ! ! D57 D(10,11,12,23) -120.1449 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -124.1544 -DE/DX = 0.0 ! ! D59 D(17,11,12,18) 0.0226 -DE/DX = 0.0 ! ! D60 D(17,11,12,23) 115.6776 -DE/DX = 0.0 ! ! D61 D(22,11,12,13) 120.1915 -DE/DX = 0.0 ! ! D62 D(22,11,12,18) -115.6315 -DE/DX = 0.0 ! ! D63 D(22,11,12,23) 0.0235 -DE/DX = 0.0 ! ! D64 D(11,12,13,2) 69.511 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) -31.5551 -DE/DX = 0.0 ! ! D66 D(11,12,13,19) 172.1818 -DE/DX = 0.0 ! ! D67 D(18,12,13,2) -55.1029 -DE/DX = 0.0 ! ! D68 D(18,12,13,14) -156.1689 -DE/DX = 0.0 ! ! D69 D(18,12,13,19) 47.5679 -DE/DX = 0.0 ! ! D70 D(23,12,13,2) -169.6756 -DE/DX = 0.0 ! ! D71 D(23,12,13,14) 89.2583 -DE/DX = 0.0 ! ! D72 D(23,12,13,19) -67.0049 -DE/DX = 0.0 ! ! D73 D(2,13,14,15) -66.03 -DE/DX = 0.0 ! ! D74 D(2,13,14,20) 99.6743 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 33.2852 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) -161.0106 -DE/DX = 0.0 ! ! D77 D(19,13,14,15) -171.1616 -DE/DX = 0.0 ! ! D78 D(19,13,14,20) -5.4574 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 0.0072 -DE/DX = 0.0 ! ! D80 D(13,14,15,21) 165.7571 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -165.7511 -DE/DX = 0.0 ! ! 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FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:28:17 2017.