Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11604. 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. 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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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\e ndooptfreqTSb3lyp1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- endooptfreqTSb3lyp1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60038 0.70413 1.45247 C 0.60024 -0.70382 1.4526 C 0.9904 -1.35666 0.29109 C 0.99069 1.35671 0.29088 H 0.13866 1.24966 2.27018 H 0.13843 -1.24913 2.27039 H 0.83594 -2.43004 0.18911 H 0.83637 2.43009 0.1887 C 2.08106 0.77113 -0.57432 H 2.01846 1.15673 -1.6087 H 3.05467 1.13673 -0.18267 C 2.08095 -0.77143 -0.57414 H 3.05445 -1.13708 -0.18229 H 2.01842 -1.15725 -1.60845 C -2.40392 0.00006 0.32816 C -0.62249 0.69962 -0.95593 C -0.62247 -0.69973 -0.9558 H -3.44949 0.00006 -0.00429 H -0.29514 1.41426 -1.68666 H -0.29527 -1.41446 -1.68652 H -2.23753 0.00014 1.41333 O -1.74916 1.16427 -0.24396 O -1.74921 -1.16424 -0.24381 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0437 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1468 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.8888 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0424 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1475 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8892 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1233 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.004 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.5386 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.51 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 98.1031 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 95.2439 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1238 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.0061 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.5323 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5107 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.1053 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 95.2402 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.0932 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6442 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8087 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.341 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4167 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2086 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8087 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6432 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.0945 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2087 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4158 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3415 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0664 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7133 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7143 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4974 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.8595 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 87.8422 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 101.9204 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.754 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.2181 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5744 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8646 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.853 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 101.9188 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7508 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 109.2161 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 111.571 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 107.1299 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1303 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0016 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.1188 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1166 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0541 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4299 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.0998 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0204 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.5363 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -103.934 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.0579 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.435 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.1023 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.0251 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -155.5321 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 103.9305 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.7214 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 86.8286 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -158.3204 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.6898 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.7603 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.0908 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 68.1158 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -171.3343 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -56.4832 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.253 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -169.2724 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.6736 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 179.271 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -47.2544 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 64.3444 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -63.9912 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 69.4834 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -178.9178 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 158.3106 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -86.839 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.7115 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.0921 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.7583 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.6912 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 56.4827 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 171.3331 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -68.1164 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.2603 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 169.2672 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.6672 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -179.2778 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 47.2498 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -64.3503 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 63.984 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -69.4884 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 178.9116 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0057 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -119.6445 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.975 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.9625 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.3873 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0068 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 119.6571 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0069 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.3736 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -124.6478 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 108.2296 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -8.7469 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 124.6504 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -108.2264 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 8.7495 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0046 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -103.5823 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 110.0114 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 103.5725 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0144 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -146.4207 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -110.0026 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 146.4105 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0043 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -108.3975 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 5.527 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 159.1902 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 108.3949 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -5.5338 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -159.1823 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600377 0.704126 1.452473 2 6 0 0.600241 -0.703816 1.452597 3 6 0 0.990399 -1.356655 0.291091 4 6 0 0.990686 1.356707 0.290883 5 1 0 0.138656 1.249659 2.270176 6 1 0 0.138427 -1.249126 2.270394 7 1 0 0.835935 -2.430038 0.189112 8 1 0 0.836373 2.430088 0.188699 9 6 0 2.081058 0.771132 -0.574320 10 1 0 2.018463 1.156733 -1.608704 11 1 0 3.054666 1.136731 -0.182674 12 6 0 2.080947 -0.771433 -0.574142 13 1 0 3.054455 -1.137083 -0.182294 14 1 0 2.018419 -1.157247 -1.608450 15 6 0 -2.403919 0.000061 0.328155 16 6 0 -0.622488 0.699618 -0.955929 17 6 0 -0.622470 -0.699731 -0.955799 18 1 0 -3.449493 0.000061 -0.004291 19 1 0 -0.295144 1.414255 -1.686657 20 1 0 -0.295272 -1.414456 -1.686519 21 1 0 -2.237532 0.000138 1.413330 22 8 0 -1.749157 1.164268 -0.243961 23 8 0 -1.749209 -1.164238 -0.243810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407942 0.000000 3 C 2.397445 1.388351 0.000000 4 C 1.388342 2.397453 2.713362 0.000000 5 H 1.086016 2.167386 3.381585 2.157548 0.000000 6 H 2.167392 1.086014 2.157559 3.381594 2.498785 7 H 3.387411 2.152159 1.089224 3.791272 4.284530 8 H 2.152153 3.387411 3.791257 1.089220 2.492543 9 C 2.510935 2.911474 2.542823 1.510095 3.477509 10 H 3.403913 3.852864 3.314100 2.169043 4.311383 11 H 2.980669 3.476482 3.271487 2.129004 3.812131 12 C 2.911448 2.510923 1.510102 2.542817 3.993426 13 H 3.476350 2.980563 2.128998 3.271395 4.495890 14 H 3.852895 3.403944 2.169065 3.314161 4.936643 15 C 3.284143 3.284020 3.655605 3.655847 3.434768 16 C 2.701077 3.043960 2.895638 2.142110 3.360006 17 C 3.044001 2.701002 2.141875 2.895760 3.845302 18 H 4.361114 4.360999 4.651943 4.652183 4.428262 19 H 3.340715 3.891382 3.638963 2.359520 3.983943 20 H 3.891510 3.340809 2.359498 3.639114 4.789701 21 H 2.924185 2.924047 3.676934 3.677167 2.818112 22 O 2.934268 3.447857 3.761183 2.798183 3.145157 23 O 3.448002 2.934229 2.797963 3.761394 3.963718 6 7 8 9 10 6 H 0.000000 7 H 2.492550 0.000000 8 H 4.284530 4.860126 0.000000 9 C 3.993452 3.518615 2.209881 0.000000 10 H 4.936608 4.182755 2.499885 1.105693 0.000000 11 H 4.496032 4.216970 2.594516 1.111288 1.762861 12 C 3.477493 2.209883 3.518612 1.542565 2.189074 13 H 3.812014 2.594515 4.216898 2.177721 2.893012 14 H 4.311408 2.499899 4.182816 2.189062 2.313980 15 C 3.434572 4.052329 4.052650 4.639400 4.964552 16 C 3.845225 3.637700 2.536331 2.731282 2.758567 17 C 3.359929 2.536085 3.637838 3.101295 3.293519 18 H 4.428073 4.930282 4.930611 5.613063 5.814686 19 H 4.789555 4.424527 2.414375 2.701340 2.329200 20 H 3.984042 2.414338 4.424656 3.414780 3.459832 21 H 2.817872 4.104956 4.105273 4.816161 5.346391 22 O 3.963512 4.448515 2.911093 3.864484 4.007186 23 O 3.145091 2.910780 4.448761 4.304165 4.630896 11 12 13 14 15 11 H 0.000000 12 C 2.177720 0.000000 13 H 2.273814 1.111289 0.000000 14 H 2.892919 1.105692 1.762866 0.000000 15 C 5.599028 4.639328 5.598884 4.964562 0.000000 16 C 3.782916 3.101341 4.182331 3.293649 2.304723 17 C 4.182301 2.731166 3.782772 2.758545 2.304736 18 H 6.605144 5.612994 6.605007 5.814701 1.097153 19 H 3.682419 3.414781 4.471269 3.459958 3.241349 20 H 4.471263 2.701347 3.682431 2.329253 3.241321 21 H 5.643264 4.816080 5.643086 5.346383 1.097857 22 O 4.804293 4.304144 5.326791 4.630971 1.453068 23 O 5.326858 3.864390 4.804135 4.007158 1.453059 16 17 18 19 20 16 C 0.000000 17 C 1.399349 0.000000 18 H 3.063813 3.063843 0.000000 19 H 1.073230 2.260582 3.844505 0.000000 20 H 2.260562 1.073239 3.844458 2.828711 0.000000 21 H 2.951445 2.951443 1.865073 3.922055 3.922055 22 O 1.411446 2.291425 2.074599 2.063497 3.293110 23 O 2.291413 1.411466 2.074591 3.293135 2.063480 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083349 2.328506 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600377 -0.704126 1.452473 2 6 0 -0.600241 0.703816 1.452597 3 6 0 -0.990399 1.356655 0.291091 4 6 0 -0.990686 -1.356707 0.290883 5 1 0 -0.138656 -1.249659 2.270176 6 1 0 -0.138427 1.249126 2.270394 7 1 0 -0.835935 2.430038 0.189112 8 1 0 -0.836373 -2.430088 0.188699 9 6 0 -2.081058 -0.771132 -0.574320 10 1 0 -2.018463 -1.156733 -1.608704 11 1 0 -3.054666 -1.136731 -0.182674 12 6 0 -2.080947 0.771433 -0.574142 13 1 0 -3.054455 1.137083 -0.182294 14 1 0 -2.018419 1.157247 -1.608450 15 6 0 2.403919 -0.000061 0.328155 16 6 0 0.622488 -0.699618 -0.955929 17 6 0 0.622470 0.699731 -0.955799 18 1 0 3.449493 -0.000061 -0.004291 19 1 0 0.295144 -1.414255 -1.686657 20 1 0 0.295272 1.414456 -1.686519 21 1 0 2.237532 -0.000138 1.413330 22 8 0 1.749157 -1.164268 -0.243961 23 8 0 1.749209 1.164238 -0.243810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533377 1.0814650 0.9943222 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134547716547 -1.330605211969 2.744776001047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134547716547 -1.330605211969 2.744776001047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134547716547 -1.330605211969 2.744776001047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134547716547 -1.330605211969 2.744776001047 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134290986606 1.330019579045 2.745010327088 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 -1.134290986606 1.330019579045 2.745010327088 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 -1.134290986606 1.330019579045 2.745010327088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134290986606 1.330019579045 2.745010327088 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871582881659 2.563706422312 0.550082085384 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 -1.871582881659 2.563706422312 0.550082085384 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 -1.871582881659 2.563706422312 0.550082085384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871582881659 2.563706422312 0.550082085384 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.872124707299 -2.563804657123 0.549689022349 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.872124707299 -2.563804657123 0.549689022349 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.872124707299 -2.563804657123 0.549689022349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.872124707299 -2.563804657123 0.549689022349 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.262021371038 -2.361513088954 4.290010729086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.262021371038 -2.361513088954 4.290010729086 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261589107937 2.360506226053 4.290422689383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261589107937 2.360506226053 4.290422689383 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.579688432256 4.592106357937 0.357369704079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.579688432256 4.592106357937 0.357369704079 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.580515190568 -4.592200753465 0.356589247186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.580515190568 -4.592200753465 0.356589247186 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.932629283731 -1.457228488137 -1.085307697002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.932629283731 -1.457228488137 -1.085307697002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.932629283731 -1.457228488137 -1.085307697002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.932629283731 -1.457228488137 -1.085307697002 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.814341801726 -2.185908762574 -3.040010173241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.814341801726 -2.185908762574 -3.040010173241 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.772481693676 -2.148110661247 -0.345204015962 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.772481693676 -2.148110661247 -0.345204015962 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.932419823029 1.457796904060 -1.084971325751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.932419823029 1.457796904060 -1.084971325751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.932419823029 1.457796904060 -1.084971325751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.932419823029 1.457796904060 -1.084971325751 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.772083402053 2.148775075915 -0.344485920032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.772083402053 2.148775075915 -0.344485920032 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.814259102150 2.186879714409 -3.039530182803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.814259102150 2.186879714409 -3.039530182803 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542748809152 -0.000114600084 0.620122894774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.542748809152 -0.000114600084 0.620122894774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.542748809152 -0.000114600084 0.620122894774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542748809152 -0.000114600084 0.620122894774 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176332230071 -1.322086089610 -1.806444196847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.176332230071 -1.322086089610 -1.806444196847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.176332230071 -1.322086089610 -1.806444196847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176332230071 -1.322086089610 -1.806444196847 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176297943852 1.322300284714 -1.806198532449 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.176297943852 1.322300284714 -1.806198532449 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.176297943852 1.322300284714 -1.806198532449 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176297943852 1.322300284714 -1.806198532449 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.518597320818 -0.000114397486 -0.008108999200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.518597320818 -0.000114397486 -0.008108999200 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.557741857301 -2.672554367466 -3.187319994478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.557741857301 -2.672554367466 -3.187319994478 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.557983194134 2.672934731640 -3.187059212272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.557983194134 2.672934731640 -3.187059212272 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.228322947094 -0.000260141237 2.670806451028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.228322947094 -0.000260141237 2.670806451028 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.305428172517 -2.200147118944 -0.461019661468 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.305428172517 -2.200147118944 -0.461019661468 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.305428172517 -2.200147118944 -0.461019661468 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.305428172517 -2.200147118944 -0.461019661468 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.305525987087 2.200091519847 -0.460734312822 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.305525987087 2.200091519847 -0.460734312822 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.305525987087 2.200091519847 -0.460734312822 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.305525987087 2.200091519847 -0.460734312822 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6077862453 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485116963 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.74D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 389 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 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08627 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22467 1.23178 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43127 1.44013 1.46359 Alpha virt. eigenvalues -- 1.47634 1.48045 1.54389 1.58077 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71052 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85415 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93704 1.97111 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02782 2.02907 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17240 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28817 2.29746 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36715 2.40700 2.41055 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51505 2.54842 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01601 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39000 4.42131 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64571 4.89268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00007 -0.00005 -0.00013 -0.00024 0.00048 3 2PX 0.00006 0.00000 -0.00009 -0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 6 3S -0.00074 0.00056 0.00131 -0.00004 -0.00142 7 3PX -0.00005 0.00003 0.00006 0.00006 -0.00032 8 3PY -0.00024 0.00015 -0.00025 0.00031 -0.00161 9 3PZ 0.00026 -0.00015 -0.00036 -0.00015 -0.00004 10 4XX 0.00007 -0.00002 -0.00011 -0.00013 0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 13 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00006 0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 17 2S -0.00007 0.00004 -0.00013 -0.00024 -0.00048 18 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 19 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 20 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 21 3S 0.00078 -0.00049 0.00131 -0.00004 0.00142 22 3PX 0.00005 -0.00004 0.00006 0.00006 0.00032 23 3PY -0.00023 0.00017 0.00025 -0.00030 -0.00161 24 3PZ -0.00024 0.00019 -0.00036 -0.00015 0.00004 25 4XX -0.00005 0.00006 -0.00011 -0.00013 -0.00018 26 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 27 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 28 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 30 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00004 -0.00010 0.00017 -0.00048 -0.00101 33 2PX -0.00001 0.00007 0.00002 -0.00004 0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00046 0.00083 -0.00123 0.00201 0.00438 37 3PX -0.00003 -0.00026 -0.00029 0.00110 0.00155 38 3PY 0.00022 -0.00029 0.00060 -0.00031 -0.00116 39 3PZ -0.00002 -0.00034 -0.00042 -0.00013 0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 43 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 45 4YZ 0.00000 0.00002 0.00001 0.00001 0.00004 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 47 2S -0.00010 0.00000 0.00017 -0.00048 0.00101 48 2PX 0.00007 0.00002 0.00002 -0.00004 -0.00003 49 2PY 0.00001 -0.00001 0.00004 -0.00005 0.00009 50 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 51 3S 0.00094 -0.00014 -0.00123 0.00201 -0.00438 52 3PX -0.00023 -0.00012 -0.00029 0.00111 -0.00154 53 3PY 0.00035 -0.00010 -0.00060 0.00031 -0.00116 54 3PZ -0.00031 -0.00014 -0.00042 -0.00013 -0.00011 55 4XX 0.00005 -0.00001 0.00004 -0.00004 0.00007 56 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 57 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 58 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 59 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 60 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 65 7 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 66 2S -0.00004 0.00003 -0.00016 -0.00016 -0.00019 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 68 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 70 2S 0.00014 0.00000 -0.00005 -0.00012 0.00011 71 2PX 0.00001 -0.00001 -0.00001 -0.00014 0.00013 72 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 74 3S -0.00100 0.00010 0.00014 0.00028 0.00031 75 3PX -0.00051 0.00007 0.00023 0.00037 -0.00039 76 3PY -0.00006 0.00014 0.00017 -0.00004 0.00019 77 3PZ -0.00012 -0.00001 0.00008 -0.00035 0.00053 78 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 80 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 82 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 83 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 84 10 H 1S 0.00007 0.00000 -0.00002 -0.00005 0.00005 85 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 86 11 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 87 2S -0.00010 0.00003 0.00008 0.00039 -0.00043 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 89 2S -0.00005 0.00013 -0.00005 -0.00012 -0.00011 90 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 91 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 92 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 93 3S 0.00045 -0.00090 0.00014 0.00028 -0.00031 94 3PX 0.00025 -0.00045 0.00023 0.00036 0.00039 95 3PY -0.00015 0.00001 -0.00017 0.00004 0.00019 96 3PZ 0.00003 -0.00012 0.00008 -0.00035 -0.00053 97 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 99 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 101 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 102 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 104 2S 0.00006 -0.00008 0.00008 0.00039 0.00043 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00005 -0.00005 106 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00016 0.00023 0.04856 -0.00063 0.00000 109 2PX -0.00010 -0.00015 -0.00075 -0.00005 0.00000 110 2PY -0.00033 0.00023 0.00000 0.00000 -0.00012 111 2PZ -0.00010 -0.00015 -0.00055 -0.00008 0.00000 112 3S -0.00155 -0.00225 -0.01419 0.00283 0.00000 113 3PX 0.00033 0.00047 0.00099 -0.00136 0.00000 114 3PY 0.00089 -0.00061 0.00000 0.00000 -0.00018 115 3PZ 0.00033 0.00049 0.00022 -0.00067 0.00000 116 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 117 4YY 0.00025 0.00036 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00010 -0.00871 -0.00005 0.00000 119 4XY 0.00014 -0.00010 0.00000 0.00000 0.00000 120 4XZ 0.00006 0.00009 -0.00003 0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 -0.00002 122 16 C 1S 0.00000 -0.00001 -0.00015 0.70267 -0.70186 123 2S 0.00023 0.00011 -0.00042 0.03473 -0.03579 124 2PX 0.00028 0.00001 0.00001 0.00032 -0.00027 125 2PY -0.00015 -0.00005 -0.00014 -0.00022 -0.00013 126 2PZ 0.00017 0.00000 0.00000 0.00053 -0.00063 127 3S -0.00208 -0.00024 0.00097 -0.00808 0.02101 128 3PX -0.00118 0.00025 0.00072 0.00015 0.00040 129 3PY 0.00072 0.00016 0.00052 0.00078 0.00507 130 3PZ -0.00079 0.00024 0.00075 -0.00104 0.00366 131 4XX 0.00014 -0.00001 0.00007 -0.00634 0.00605 132 4YY 0.00011 -0.00008 -0.00004 -0.00638 0.00572 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00633 0.00600 134 4XY -0.00009 -0.00004 0.00004 -0.00007 -0.00005 135 4XZ 0.00008 0.00000 0.00015 0.00017 -0.00015 136 4YZ -0.00006 -0.00004 -0.00001 0.00011 -0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70150 0.70303 138 2S 0.00002 0.00025 -0.00042 0.03467 0.03585 139 2PX -0.00009 0.00026 0.00001 0.00032 0.00027 140 2PY -0.00001 0.00016 0.00014 0.00022 -0.00013 141 2PZ -0.00006 0.00016 0.00000 0.00053 0.00063 142 3S 0.00052 -0.00203 0.00097 -0.00804 -0.02102 143 3PX 0.00065 -0.00102 0.00072 0.00015 -0.00040 144 3PY 0.00011 -0.00073 -0.00052 -0.00078 0.00507 145 3PZ 0.00051 -0.00065 0.00075 -0.00103 -0.00367 146 4XX -0.00006 0.00013 0.00007 -0.00633 -0.00606 147 4YY -0.00012 0.00007 -0.00004 -0.00637 -0.00573 148 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00601 149 4XY 0.00000 0.00010 -0.00004 0.00007 -0.00005 150 4XZ -0.00003 0.00007 0.00015 0.00017 0.00015 151 4YZ 0.00001 0.00007 0.00001 -0.00011 -0.00003 152 18 H 1S 0.00009 0.00014 -0.00019 -0.00008 0.00000 153 2S 0.00005 0.00007 0.00242 0.00011 0.00000 154 19 H 1S 0.00009 0.00008 0.00006 -0.00022 0.00011 155 2S 0.00007 0.00013 0.00034 0.00161 -0.00052 156 20 H 1S 0.00004 0.00012 0.00006 -0.00022 -0.00011 157 2S 0.00010 0.00011 0.00034 0.00161 0.00052 158 21 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 159 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 160 22 O 1S 0.97638 0.17940 -0.00008 -0.00004 0.00015 161 2S 0.02529 0.00471 -0.00008 0.00002 0.00046 162 2PX -0.00024 -0.00004 -0.00008 0.00008 -0.00005 163 2PY 0.00085 0.00014 0.00000 0.00003 0.00004 164 2PZ -0.00009 0.00000 -0.00006 0.00007 -0.00001 165 3S 0.01283 0.00221 0.00171 0.00047 -0.00429 166 3PX -0.00039 0.00003 0.00059 -0.00046 0.00080 167 3PY 0.00036 0.00017 -0.00011 -0.00059 -0.00050 168 3PZ -0.00015 -0.00001 0.00043 -0.00024 0.00001 169 4XX -0.00806 -0.00146 -0.00019 -0.00020 0.00042 170 4YY -0.00812 -0.00153 -0.00051 -0.00005 0.00042 171 4ZZ -0.00806 -0.00146 -0.00007 -0.00009 0.00036 172 4XY -0.00001 0.00001 -0.00017 0.00008 -0.00015 173 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 174 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 175 23 O 1S -0.17939 0.97638 -0.00008 -0.00004 -0.00015 176 2S -0.00459 0.02531 -0.00008 0.00002 -0.00046 177 2PX 0.00005 -0.00024 -0.00008 0.00008 0.00005 178 2PY 0.00017 -0.00084 0.00000 -0.00003 0.00004 179 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 180 3S -0.00250 0.01278 0.00171 0.00046 0.00429 181 3PX 0.00017 -0.00035 0.00059 -0.00046 -0.00080 182 3PY -0.00003 -0.00040 0.00011 0.00060 -0.00050 183 3PZ 0.00004 -0.00014 0.00043 -0.00024 -0.00001 184 4XX 0.00150 -0.00805 -0.00019 -0.00019 -0.00042 185 4YY 0.00146 -0.00814 -0.00051 -0.00005 -0.00042 186 4ZZ 0.00150 -0.00805 -0.00007 -0.00008 -0.00036 187 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 188 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 189 4YZ -0.00001 0.00001 0.00018 -0.00005 -0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00700 0.01256 -0.00554 0.00334 0.70522 2 2S 0.00002 0.00020 -0.00029 0.00030 0.03519 3 2PX 0.00008 0.00011 0.00003 -0.00001 0.00016 4 2PY 0.00000 0.00014 -0.00010 -0.00001 -0.00011 5 2PZ 0.00016 0.00004 0.00002 -0.00013 -0.00030 6 3S 0.00093 0.01044 -0.00108 0.00291 -0.00837 7 3PX 0.00006 -0.00243 0.00011 -0.00078 -0.00012 8 3PY -0.00055 0.00003 0.00019 0.00032 0.00066 9 3PZ -0.00023 -0.00560 0.00031 -0.00119 0.00130 10 4XX -0.00019 -0.00021 0.00003 0.00002 -0.00665 11 4YY -0.00011 -0.00027 0.00006 0.00000 -0.00672 12 4ZZ -0.00018 -0.00023 0.00006 -0.00001 -0.00657 13 4XY -0.00004 -0.00009 0.00001 0.00003 -0.00001 14 4XZ 0.00000 0.00000 0.00005 -0.00003 0.00012 15 4YZ 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0.00014 0.00006 155 2S -0.00051 -0.00005 -0.00031 0.00101 0.00040 156 20 H 1S -0.00020 0.00023 0.00003 -0.00014 0.00006 157 2S -0.00047 -0.00020 -0.00030 -0.00101 0.00039 158 21 H 1S 0.00011 0.00003 -0.00005 0.00000 -0.00033 159 2S 0.00035 0.00009 -0.00015 0.00000 0.00006 160 22 O 1S -0.00001 0.00007 -0.00005 0.00009 0.00006 161 2S -0.00006 0.00036 -0.00023 0.00044 0.00033 162 2PX 0.00001 -0.00002 0.00002 -0.00003 0.00002 163 2PY 0.00000 0.00001 -0.00001 0.00001 0.00004 164 2PZ -0.00003 -0.00001 0.00003 -0.00002 -0.00003 165 3S 0.00034 -0.00250 0.00127 -0.00287 -0.00198 166 3PX -0.00002 0.00114 -0.00047 0.00096 0.00018 167 3PY 0.00018 -0.00037 0.00014 -0.00039 -0.00074 168 3PZ 0.00017 0.00024 -0.00031 0.00038 -0.00007 169 4XX -0.00003 0.00004 -0.00009 0.00014 0.00019 170 4YY -0.00005 0.00017 -0.00013 0.00026 0.00003 171 4ZZ -0.00001 0.00023 -0.00016 0.00026 0.00019 172 4XY -0.00002 0.00005 -0.00004 0.00007 0.00004 173 4XZ -0.00001 -0.00003 0.00004 -0.00003 -0.00003 174 4YZ -0.00002 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0.65204 127 3S 0.49973 128 3PX 0.22994 129 3PY 0.17295 130 3PZ 0.28461 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70387 139 2PX 0.59063 140 2PY 0.75214 141 2PZ 0.65204 142 3S 0.49976 143 3PX 0.22993 144 3PY 0.17297 145 3PZ 0.28461 146 4XX -0.00429 147 4YY 0.00768 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53160 157 2S 0.30282 158 21 H 1S 0.53879 159 2S 0.31008 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91391 163 2PY 0.95084 164 2PZ 1.03254 165 3S 1.02314 166 3PX 0.50563 167 3PY 0.56737 168 3PZ 0.59990 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91390 178 2PY 0.95082 179 2PZ 1.03257 180 3S 1.02314 181 3PX 0.50562 182 3PY 0.56736 183 3PZ 0.59993 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882580 0.551371 -0.040476 0.528004 0.368950 -0.050669 2 C 0.551371 4.882653 0.527979 -0.040482 -0.050672 0.368952 3 C -0.040476 0.527979 5.034191 -0.023547 0.005937 -0.050517 4 C 0.528004 -0.040482 -0.023547 5.034179 -0.050518 0.005937 5 H 0.368950 -0.050672 0.005937 -0.050518 0.612711 -0.007235 6 H -0.050669 0.368952 -0.050517 0.005937 -0.007235 0.612706 7 H 0.006847 -0.036894 0.361981 0.000279 -0.000140 -0.007364 8 H -0.036894 0.006847 0.000278 0.361982 -0.007365 -0.000140 9 C -0.024937 -0.029305 -0.038505 0.365913 0.005176 -0.000131 10 H 0.004050 0.000771 0.002019 -0.039163 -0.000175 0.000015 11 H -0.006290 0.002366 0.002073 -0.033028 -0.000024 0.000005 12 C -0.029302 -0.024936 0.365896 -0.038511 -0.000131 0.005176 13 H 0.002366 -0.006291 -0.033025 0.002072 0.000005 -0.000024 14 H 0.000771 0.004050 -0.039160 0.002020 0.000015 -0.000175 15 C -0.000110 -0.000109 0.000364 0.000364 -0.000235 -0.000235 16 C -0.021693 -0.036083 -0.012651 0.159100 0.000658 0.000524 17 C -0.036070 -0.021709 0.159127 -0.012643 0.000524 0.000657 18 H 0.000462 0.000462 -0.000134 -0.000134 -0.000005 -0.000005 19 H 0.000169 0.001386 0.002269 -0.034835 -0.000176 0.000013 20 H 0.001386 0.000171 -0.034843 0.002269 0.000013 -0.000176 21 H -0.000763 -0.000764 0.001404 0.001403 0.001128 0.001128 22 O 0.003095 0.002957 -0.000167 -0.032974 0.000094 -0.000046 23 O 0.002953 0.003096 -0.032987 -0.000166 -0.000046 0.000094 7 8 9 10 11 12 1 C 0.006847 -0.036894 -0.024937 0.004050 -0.006290 -0.029302 2 C -0.036894 0.006847 -0.029305 0.000771 0.002366 -0.024936 3 C 0.361981 0.000278 -0.038505 0.002019 0.002073 0.365896 4 C 0.000279 0.361982 0.365913 -0.039163 -0.033028 -0.038511 5 H -0.000140 -0.007365 0.005176 -0.000175 -0.000024 -0.000131 6 H -0.007364 -0.000140 -0.000131 0.000015 0.000005 0.005176 7 H 0.607343 -0.000004 0.005493 -0.000179 -0.000119 -0.051164 8 H -0.000004 0.607345 -0.051168 -0.001365 -0.000898 0.005494 9 C 0.005493 -0.051168 5.086055 0.359016 0.363287 0.334345 10 H -0.000179 -0.001365 0.359016 0.627278 -0.042685 -0.030676 11 H -0.000119 -0.000898 0.363287 -0.042685 0.608942 -0.035440 12 C -0.051164 0.005494 0.334345 -0.030676 -0.035440 5.086088 13 H -0.000898 -0.000119 -0.035437 0.004905 -0.011027 0.363282 14 H -0.001365 -0.000179 -0.030679 -0.012257 0.004905 0.359016 15 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 C 0.001639 -0.014490 -0.025138 -0.006430 0.002910 -0.012986 17 C -0.014497 0.001638 -0.012983 0.000641 0.000493 -0.025160 18 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.000062 -0.000544 -0.002550 0.008630 -0.000344 0.000142 20 H -0.000546 -0.000062 0.000141 -0.000586 0.000025 -0.002550 21 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 22 O -0.000020 0.001669 0.000865 0.000187 -0.000042 0.000257 23 O 0.001671 -0.000020 0.000257 -0.000005 -0.000001 0.000866 13 14 15 16 17 18 1 C 0.002366 0.000771 -0.000110 -0.021693 -0.036070 0.000462 2 C -0.006291 0.004050 -0.000109 -0.036083 -0.021709 0.000462 3 C -0.033025 -0.039160 0.000364 -0.012651 0.159127 -0.000134 4 C 0.002072 0.002020 0.000364 0.159100 -0.012643 -0.000134 5 H 0.000005 0.000015 -0.000235 0.000658 0.000524 -0.000005 6 H -0.000024 -0.000175 -0.000235 0.000524 0.000657 -0.000005 7 H -0.000898 -0.001365 -0.000118 0.001639 -0.014497 0.000001 8 H -0.000119 -0.000179 -0.000118 -0.014490 0.001638 0.000001 9 C -0.035437 -0.030679 -0.000034 -0.025138 -0.012983 0.000005 10 H 0.004905 -0.012257 -0.000011 -0.006430 0.000641 0.000000 11 H -0.011027 0.004905 0.000001 0.002910 0.000493 0.000000 12 C 0.363282 0.359016 -0.000034 -0.012986 -0.025160 0.000005 13 H 0.608939 -0.042681 0.000001 0.000493 0.002911 0.000000 14 H -0.042681 0.627272 -0.000011 0.000641 -0.006429 0.000000 15 C 0.000001 -0.000011 4.669258 -0.053337 -0.053340 0.355660 16 C 0.000493 0.000641 -0.053337 4.931995 0.471479 0.004157 17 C 0.002911 -0.006429 -0.053340 0.471479 4.932042 0.004159 18 H 0.000000 0.000000 0.355660 0.004157 0.004159 0.620092 19 H 0.000025 -0.000586 0.005552 0.367983 -0.040676 0.000066 20 H -0.000344 0.008630 0.005552 -0.040672 0.367981 0.000066 21 H 0.000002 -0.000003 0.361531 0.003750 0.003749 -0.059681 22 O -0.000001 -0.000005 0.250633 0.226601 -0.036305 -0.037543 23 O -0.000042 0.000187 0.250645 -0.036305 0.226590 -0.037545 19 20 21 22 23 1 C 0.000169 0.001386 -0.000763 0.003095 0.002953 2 C 0.001386 0.000171 -0.000764 0.002957 0.003096 3 C 0.002269 -0.034843 0.001404 -0.000167 -0.032987 4 C -0.034835 0.002269 0.001403 -0.032974 -0.000166 5 H -0.000176 0.000013 0.001128 0.000094 -0.000046 6 H 0.000013 -0.000176 0.001128 -0.000046 0.000094 7 H -0.000062 -0.000546 -0.000006 -0.000020 0.001671 8 H -0.000544 -0.000062 -0.000006 0.001669 -0.000020 9 C -0.002550 0.000141 -0.000039 0.000865 0.000257 10 H 0.008630 -0.000586 -0.000003 0.000187 -0.000005 11 H -0.000344 0.000025 0.000002 -0.000042 -0.000001 12 C 0.000142 -0.002550 -0.000039 0.000257 0.000866 13 H 0.000025 -0.000344 0.000002 -0.000001 -0.000042 14 H -0.000586 0.008630 -0.000003 -0.000005 0.000187 15 C 0.005552 0.005552 0.361531 0.250633 0.250645 16 C 0.367983 -0.040672 0.003750 0.226601 -0.036305 17 C -0.040676 0.367981 0.003749 -0.036305 0.226590 18 H 0.000066 0.000066 -0.059681 -0.037543 -0.037545 19 H 0.562666 -0.001619 -0.000345 -0.034809 0.002058 20 H -0.001619 0.562678 -0.000345 0.002058 -0.034810 21 H -0.000345 -0.000345 0.626093 -0.044659 -0.044660 22 O -0.034809 0.002058 -0.044659 8.234597 -0.040874 23 O 0.002058 -0.034810 -0.044660 -0.040874 8.234626 Mulliken charges: 1 1 C -0.105800 2 C -0.105817 3 C -0.157507 4 C -0.157521 5 H 0.121510 6 H 0.121509 7 H 0.128122 8 H 0.128116 9 C -0.269648 10 H 0.126024 11 H 0.144887 12 C -0.269637 13 H 0.144886 14 H 0.126024 15 C 0.208128 16 C 0.087854 17 C 0.087821 18 H 0.149909 19 H 0.165586 20 H 0.165583 21 H 0.151124 22 O -0.495570 23 O -0.495582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015710 2 C 0.015692 3 C -0.029385 4 C -0.029405 9 C 0.001263 12 C 0.001272 15 C 0.509162 16 C 0.253440 17 C 0.253403 22 O -0.495570 23 O -0.495582 APT charges: 1 1 C -0.497391 2 C -0.497419 3 C -0.482148 4 C -0.482147 5 H 0.489237 6 H 0.489228 7 H 0.466498 8 H 0.466512 9 C -0.945896 10 H 0.407744 11 H 0.558160 12 C -0.945898 13 H 0.558133 14 H 0.407769 15 C -0.524153 16 C -0.353726 17 C -0.353757 18 H 0.634361 19 H 0.483217 20 H 0.483240 21 H 0.304447 22 O -0.332987 23 O -0.333026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008154 2 C -0.008191 3 C -0.015650 4 C -0.015634 9 C 0.020008 12 C 0.020005 15 C 0.414655 16 C 0.129491 17 C 0.129483 22 O -0.332987 23 O -0.333026 Electronic spatial extent (au): = 1410.8706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6257 YY= -66.2823 ZZ= -62.7797 XY= -0.0003 XZ= 3.8732 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7197 ZZ= 1.7828 XY= -0.0003 XZ= 3.8732 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3723 YYY= 0.0002 ZZZ= -3.1497 XYY= -4.3869 XXY= -0.0012 XXZ= 2.3019 XZZ= 9.8002 YZZ= -0.0007 YYZ= -2.9591 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6696 YYYY= -455.1761 ZZZZ= -374.2107 XXXY= -0.0043 XXXZ= 9.5870 YYYX= 0.0018 YYYZ= -0.0006 ZZZX= 10.5873 ZZZY= 0.0000 XXYY= -266.3725 XXZZ= -239.5828 YYZZ= -133.3008 XXYZ= 0.0002 YYXZ= 2.6222 ZZXY= 0.0002 N-N= 6.586077862453D+02 E-N=-2.482284711777D+03 KE= 4.957892224316D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027132 2 O -19.163897 29.027147 3 O -10.286456 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187131 15.882349 7 O -10.187125 15.888651 8 O -10.186833 15.885225 9 O -10.186667 15.891346 10 O -10.168970 15.876888 11 O -10.168462 15.886273 12 O -1.082300 2.281184 13 O -0.993386 2.765543 14 O -0.837187 1.387770 15 O -0.757766 1.701611 16 O -0.738129 1.479146 17 O -0.733939 1.508618 18 O -0.638595 1.878894 19 O -0.608260 1.657973 20 O -0.605050 1.474694 21 O -0.588937 1.404261 22 O -0.528069 1.220360 23 O -0.500992 1.094763 24 O -0.491873 1.131493 25 O -0.473672 1.379825 26 O -0.455840 1.073744 27 O -0.443113 1.579174 28 O -0.425375 1.499252 29 O -0.410447 1.463113 30 O -0.399143 1.225084 31 O -0.392707 1.412575 32 O -0.383717 1.619279 33 O -0.360427 1.478030 34 O -0.355800 1.406812 35 O -0.342288 2.175991 36 O -0.331820 1.831706 37 O -0.323119 1.599539 38 O -0.319420 1.390275 39 O -0.273359 1.543135 40 O -0.198838 1.477075 41 O -0.186871 1.722665 42 V 0.005921 1.530635 43 V 0.019099 1.559258 44 V 0.078060 0.905445 45 V 0.101099 1.301790 46 V 0.106978 1.765948 47 V 0.113312 0.960010 48 V 0.129693 1.412706 49 V 0.136534 1.020818 50 V 0.141432 1.650677 51 V 0.145591 1.326883 52 V 0.165783 1.506860 53 V 0.171158 1.266001 54 V 0.177469 2.081822 55 V 0.186046 1.325531 56 V 0.193996 1.257333 57 V 0.201054 1.189920 58 V 0.204919 1.857646 59 V 0.242647 1.294854 60 V 0.243554 1.344167 61 V 0.246196 1.479948 62 V 0.309023 1.659790 63 V 0.313264 1.479124 64 V 0.327757 1.969966 65 V 0.360819 2.360543 66 V 0.434734 1.985491 67 V 0.467523 1.773548 68 V 0.477471 1.914354 69 V 0.497653 1.773082 70 V 0.506207 2.037134 71 V 0.524943 2.185457 72 V 0.535789 2.539180 73 V 0.537508 1.838523 74 V 0.567296 1.920574 75 V 0.568551 2.043425 76 V 0.577417 1.970528 77 V 0.583399 2.334094 78 V 0.604429 2.045892 79 V 0.641470 2.022151 80 V 0.652260 2.614665 81 V 0.659470 2.489402 82 V 0.688218 2.482706 83 V 0.702201 2.264471 84 V 0.726611 2.406920 85 V 0.744899 2.523361 86 V 0.774379 2.631040 87 V 0.775903 2.354056 88 V 0.801067 2.692974 89 V 0.816250 2.476584 90 V 0.837228 2.554443 91 V 0.837935 2.585403 92 V 0.848579 2.554651 93 V 0.848773 2.770716 94 V 0.863251 2.746182 95 V 0.864887 2.527259 96 V 0.880517 2.371556 97 V 0.884231 2.798321 98 V 0.892385 2.699346 99 V 0.893260 2.452111 100 V 0.907815 2.747484 101 V 0.938228 2.572251 102 V 0.944830 2.524371 103 V 0.954401 2.755059 104 V 0.962556 2.530263 105 V 0.982519 2.441470 106 V 1.029862 2.690066 107 V 1.064490 2.450790 108 V 1.086268 2.994051 109 V 1.122034 2.877255 110 V 1.144941 2.503206 111 V 1.147207 2.554010 112 V 1.196604 2.585906 113 V 1.224671 2.451377 114 V 1.231783 2.876792 115 V 1.245492 2.478420 116 V 1.297415 2.511403 117 V 1.344888 2.607559 118 V 1.374637 3.124255 119 V 1.431267 2.578139 120 V 1.440128 2.656691 121 V 1.463589 2.576152 122 V 1.476339 2.705593 123 V 1.480446 2.654426 124 V 1.543892 2.793775 125 V 1.580772 2.915907 126 V 1.633088 2.802610 127 V 1.652824 2.866684 128 V 1.657442 2.802541 129 V 1.710519 2.860732 130 V 1.726730 2.975193 131 V 1.756305 2.871158 132 V 1.763783 3.101080 133 V 1.787091 3.000136 134 V 1.854152 3.079450 135 V 1.867179 3.244051 136 V 1.890511 3.359320 137 V 1.904251 3.244860 138 V 1.937035 3.850761 139 V 1.971111 3.351446 140 V 1.985214 3.390098 141 V 1.994313 3.626970 142 V 2.017010 3.348439 143 V 2.027820 3.710539 144 V 2.029067 3.573595 145 V 2.070529 3.515241 146 V 2.094942 3.415747 147 V 2.120241 3.509915 148 V 2.152109 3.660078 149 V 2.172404 3.668746 150 V 2.198749 3.524748 151 V 2.241603 3.550245 152 V 2.248882 3.642928 153 V 2.288167 3.667069 154 V 2.297464 3.636187 155 V 2.319315 3.622413 156 V 2.328118 3.671596 157 V 2.367145 3.732924 158 V 2.407001 3.698383 159 V 2.410551 3.830580 160 V 2.447962 3.862714 161 V 2.458520 3.838759 162 V 2.462214 3.861140 163 V 2.515055 3.921316 164 V 2.548420 4.010408 165 V 2.594706 4.321067 166 V 2.632903 4.380349 167 V 2.658537 4.255600 168 V 2.685533 4.264817 169 V 2.695453 4.394508 170 V 2.700893 4.328801 171 V 2.735171 4.248739 172 V 2.755513 4.280760 173 V 2.839760 4.447406 174 V 2.853375 4.627076 175 V 2.869587 4.634595 176 V 2.939311 4.756085 177 V 3.125339 4.954415 178 V 3.132999 4.821359 179 V 4.016007 10.859670 180 V 4.118488 10.602713 181 V 4.151381 10.153222 182 V 4.247218 10.260306 183 V 4.287177 10.375106 184 V 4.389998 10.568914 185 V 4.421306 10.507688 186 V 4.464745 10.424776 187 V 4.521907 10.546757 188 V 4.645714 10.712800 189 V 4.892675 11.636507 Total kinetic energy from orbitals= 4.957892224316D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.800 0.004 173.589 -16.428 0.004 165.688 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 0.004966823 -0.015250491 0.013700964 2 6 0.004972613 0.015251393 0.013699893 3 6 -0.011013858 0.001649611 -0.018275250 4 6 -0.011014866 -0.001653811 -0.018267294 5 1 -0.001478461 0.000387850 -0.000141702 6 1 -0.001478970 -0.000387374 -0.000141180 7 1 0.001651057 -0.000154078 0.003612096 8 1 0.001650029 0.000156880 0.003611051 9 6 0.014050156 0.008919682 -0.000105321 10 1 -0.000764119 0.000224441 0.004954145 11 1 -0.005670804 -0.002517601 -0.003751397 12 6 0.014053682 -0.008921794 -0.000100652 13 1 -0.005670416 0.002518208 -0.003753163 14 1 -0.000765932 -0.000224742 0.004955300 15 6 0.022876255 -0.000003539 -0.021293149 16 6 -0.004290817 0.014643328 0.020487292 17 6 -0.004295814 -0.014640694 0.020491372 18 1 -0.000564770 0.000000851 0.007630923 19 1 -0.000363867 -0.003913111 -0.011772471 20 1 -0.000359704 0.003915011 -0.011769431 21 1 -0.008497844 0.000000187 -0.002826297 22 8 -0.003992207 -0.018077179 -0.000472750 23 8 -0.003998165 0.018076972 -0.000472978 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876255 RMS 0.009298858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478330 RMS 0.003591585 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32178 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41730 0.43885 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 0.55191 0.55183 -0.18633 0.18632 -0.14234 D79 R21 D12 D6 D15 1 0.14233 -0.13194 -0.12185 0.12183 -0.12042 RFO step: Lambda0=4.221322183D-03 Lambda=-1.19717582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930219 RMS(Int)= 0.00049648 Iteration 2 RMS(Cart)= 0.00048861 RMS(Int)= 0.00016081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 -0.01157 0.00000 0.00281 0.00251 2.66314 R2 2.62359 0.01191 0.00000 -0.00451 -0.00465 2.61894 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62360 0.01191 0.00000 -0.00452 -0.00465 2.61895 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R7 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R8 4.04756 0.00084 0.00000 0.18365 0.18377 4.23133 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00560 2.85926 R11 4.04800 0.00084 0.00000 0.18358 0.18370 4.23170 R12 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91503 0.00339 0.00000 0.01877 0.01866 2.93368 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R19 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70243 R20 2.74588 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R21 2.64439 0.00248 0.00000 -0.02291 -0.02275 2.62163 R22 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R23 2.66725 -0.00893 0.00000 -0.03076 -0.03085 2.63640 R24 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R25 2.66728 -0.00892 0.00000 -0.03077 -0.03085 2.63643 A1 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A2 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A3 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A4 2.06023 -0.00030 0.00000 0.00496 0.00481 2.06503 A5 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A7 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A8 2.09447 0.00006 0.00000 0.00586 0.00601 2.10047 A9 1.70237 0.00252 0.00000 0.00317 0.00318 1.70555 A10 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A11 1.71222 0.00002 0.00000 0.00309 0.00328 1.71550 A12 1.66232 0.00102 0.00000 -0.01264 -0.01281 1.64951 A13 2.09656 -0.00076 0.00000 -0.00753 -0.00768 2.08888 A14 2.09450 0.00006 0.00000 0.00585 0.00600 2.10051 A15 1.70226 0.00252 0.00000 0.00319 0.00320 1.70546 A16 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A17 1.71226 0.00001 0.00000 0.00309 0.00328 1.71554 A18 1.66226 0.00102 0.00000 -0.01264 -0.01281 1.64945 A19 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A20 1.87875 0.00169 0.00000 0.00319 0.00325 1.88199 A21 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A23 1.92714 0.00171 0.00000 0.00918 0.00917 1.93630 A24 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A25 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A27 1.93897 -0.00149 0.00000 -0.00835 -0.00828 1.93069 A28 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A29 1.92712 0.00171 0.00000 0.00919 0.00917 1.93629 A30 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A31 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95709 A32 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A33 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A34 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A35 1.89742 0.00171 0.00000 0.01534 0.01503 1.91246 A36 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A37 1.88250 -0.00061 0.00000 -0.00885 -0.00863 1.87388 A38 1.53313 0.00226 0.00000 0.00130 0.00047 1.53360 A39 1.77885 0.00558 0.00000 0.01673 0.01665 1.79550 A40 2.29954 -0.00319 0.00000 -0.03811 -0.03819 2.26135 A41 1.90622 -0.00306 0.00000 -0.00137 -0.00145 1.90477 A42 1.94734 0.00302 0.00000 0.03834 0.03847 1.98581 A43 1.88259 -0.00061 0.00000 -0.00885 -0.00864 1.87395 A44 1.53332 0.00226 0.00000 0.00126 0.00043 1.53375 A45 1.77882 0.00559 0.00000 0.01674 0.01665 1.79547 A46 2.29949 -0.00319 0.00000 -0.03810 -0.03819 2.26130 A47 1.90618 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A48 1.94728 0.00302 0.00000 0.03836 0.03849 1.98577 A49 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A50 1.86978 0.00120 0.00000 -0.00281 -0.00281 1.86696 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -2.95168 0.00154 0.00000 0.02832 0.02844 -2.92323 D3 2.95164 -0.00154 0.00000 -0.02830 -0.02843 2.92321 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.95055 0.00061 0.00000 0.01018 0.01014 2.96069 D6 -0.61837 -0.00355 0.00000 0.01815 0.01812 -0.60025 D7 1.13621 -0.00078 0.00000 0.00661 0.00640 1.14261 D8 0.00036 0.00214 0.00000 0.03809 0.03809 0.03844 D9 2.71462 -0.00202 0.00000 0.04606 0.04607 2.76069 D10 -1.81399 0.00074 0.00000 0.03451 0.03435 -1.77964 D11 -2.95062 -0.00061 0.00000 -0.01016 -0.01012 -2.96073 D12 0.61846 0.00355 0.00000 -0.01816 -0.01812 0.60034 D13 -1.13625 0.00078 0.00000 -0.00660 -0.00639 -1.14264 D14 -0.00044 -0.00214 0.00000 -0.03807 -0.03807 -0.03851 D15 -2.71455 0.00202 0.00000 -0.04607 -0.04608 -2.76063 D16 1.81393 -0.00074 0.00000 -0.03451 -0.03435 1.77958 D17 -0.58855 -0.00301 0.00000 0.01888 0.01880 -0.56975 D18 1.51544 -0.00251 0.00000 0.01672 0.01672 1.53217 D19 -2.76321 -0.00298 0.00000 0.01344 0.01348 -2.74973 D20 2.96165 0.00097 0.00000 0.01406 0.01394 2.97558 D21 -1.21755 0.00147 0.00000 0.01190 0.01186 -1.20568 D22 0.78698 0.00100 0.00000 0.00862 0.00862 0.79560 D23 1.18884 0.00059 0.00000 0.01616 0.01595 1.20480 D24 -2.99035 0.00109 0.00000 0.01399 0.01388 -2.97647 D25 -0.98582 0.00062 0.00000 0.01072 0.01063 -0.97518 D26 0.99925 -0.00063 0.00000 -0.00377 -0.00366 0.99559 D27 -2.95436 -0.00331 0.00000 -0.04669 -0.04664 -3.00100 D28 -1.00659 0.00050 0.00000 -0.00646 -0.00622 -1.01281 D29 3.12887 -0.00079 0.00000 -0.01005 -0.01003 3.11884 D30 -0.82474 -0.00347 0.00000 -0.05297 -0.05301 -0.87775 D31 1.12302 0.00034 0.00000 -0.01273 -0.01259 1.11043 D32 -1.11686 -0.00138 0.00000 -0.00772 -0.00772 -1.12458 D33 1.21271 -0.00406 0.00000 -0.05064 -0.05070 1.16201 D34 -3.12270 -0.00025 0.00000 -0.01040 -0.01028 -3.13299 D35 2.76304 0.00298 0.00000 -0.01344 -0.01348 2.74957 D36 -1.51563 0.00251 0.00000 -0.01671 -0.01672 -1.53235 D37 0.58838 0.00301 0.00000 -0.01888 -0.01880 0.56958 D38 -0.78701 -0.00100 0.00000 -0.00864 -0.00864 -0.79564 D39 1.21751 -0.00147 0.00000 -0.01191 -0.01188 1.20563 D40 -2.96167 -0.00097 0.00000 -0.01408 -0.01396 -2.97563 D41 0.98581 -0.00062 0.00000 -0.01074 -0.01065 0.97516 D42 2.99033 -0.00109 0.00000 -0.01401 -0.01390 2.97643 D43 -1.18886 -0.00059 0.00000 -0.01618 -0.01597 -1.20483 D44 -0.99938 0.00063 0.00000 0.00379 0.00368 -0.99570 D45 2.95427 0.00331 0.00000 0.04669 0.04664 3.00091 D46 1.00648 -0.00050 0.00000 0.00647 0.00623 1.01271 D47 -3.12899 0.00079 0.00000 0.01006 0.01005 -3.11894 D48 0.82466 0.00347 0.00000 0.05296 0.05300 0.87767 D49 -1.12312 -0.00034 0.00000 0.01274 0.01259 -1.11053 D50 1.11673 0.00138 0.00000 0.00774 0.00774 1.12448 D51 -1.21280 0.00406 0.00000 0.05063 0.05070 -1.16210 D52 3.12260 0.00025 0.00000 0.01041 0.01029 3.13289 D53 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D54 -2.08819 -0.00132 0.00000 -0.00157 -0.00161 -2.08980 D55 2.18123 -0.00176 0.00000 -0.00413 -0.00420 2.17702 D56 -2.18101 0.00176 0.00000 0.00412 0.00419 -2.17681 D57 2.01389 0.00044 0.00000 0.00255 0.00258 2.01647 D58 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D59 2.08841 0.00132 0.00000 0.00156 0.00160 2.09001 D60 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D61 -2.01365 -0.00044 0.00000 -0.00257 -0.00260 -2.01625 D62 -2.17551 -0.00393 0.00000 -0.01702 -0.01730 -2.19281 D63 1.88896 0.00396 0.00000 0.05222 0.05244 1.94140 D64 -0.15266 -0.00084 0.00000 0.02008 0.02008 -0.13258 D65 2.17556 0.00393 0.00000 0.01702 0.01729 2.19285 D66 -1.88891 -0.00396 0.00000 -0.05223 -0.05245 -1.94135 D67 0.15271 0.00084 0.00000 -0.02008 -0.02009 0.13262 D68 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D69 -1.80785 -0.00091 0.00000 0.02783 0.02750 -1.78035 D70 1.92006 0.00473 0.00000 0.01442 0.01437 1.93443 D71 1.80768 0.00091 0.00000 -0.02778 -0.02745 1.78023 D72 -0.00025 0.00000 0.00000 0.00007 0.00007 -0.00018 D73 -2.55552 0.00564 0.00000 -0.01334 -0.01307 -2.56859 D74 -1.91991 -0.00473 0.00000 -0.01444 -0.01439 -1.93430 D75 2.55535 -0.00564 0.00000 0.01341 0.01313 2.56847 D76 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D77 -1.89189 -0.00059 0.00000 -0.01091 -0.01100 -1.90289 D78 0.09646 0.00019 0.00000 -0.01346 -0.01336 0.08310 D79 2.77839 -0.00602 0.00000 -0.02786 -0.02795 2.75044 D80 1.89185 0.00059 0.00000 0.01092 0.01100 1.90285 D81 -0.09658 -0.00019 0.00000 0.01347 0.01338 -0.08320 D82 -2.77826 0.00602 0.00000 0.02783 0.02792 -2.75034 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190927 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.003236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656758 0.704784 1.485587 2 6 0 0.656632 -0.704488 1.485713 3 6 0 1.032079 -1.362037 0.324956 4 6 0 1.032343 1.362077 0.324739 5 1 0 0.179970 1.248688 2.297055 6 1 0 0.179750 -1.248168 2.297274 7 1 0 0.880332 -2.436969 0.241026 8 1 0 0.880748 2.437014 0.240607 9 6 0 2.098490 0.776067 -0.574851 10 1 0 2.001269 1.169229 -1.597917 11 1 0 3.076912 1.135332 -0.216876 12 6 0 2.098393 -0.776371 -0.574668 13 1 0 3.076727 -1.135677 -0.216496 14 1 0 2.001233 -1.169753 -1.597655 15 6 0 -2.441705 0.000068 0.278572 16 6 0 -0.672413 0.693602 -0.964254 17 6 0 -0.672406 -0.693706 -0.964126 18 1 0 -3.493547 0.000073 -0.037748 19 1 0 -0.319940 1.380131 -1.716822 20 1 0 -0.320047 -1.380331 -1.716668 21 1 0 -2.338566 0.000148 1.370539 22 8 0 -1.789268 1.150979 -0.264390 23 8 0 -1.789326 -1.150938 -0.264236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409272 0.000000 3 C 2.399933 1.385888 0.000000 4 C 1.385881 2.399940 2.724114 0.000000 5 H 1.087032 2.168036 3.380998 2.151610 0.000000 6 H 2.168039 1.087031 2.151621 3.381004 2.496855 7 H 3.386669 2.144942 1.088830 3.803008 4.278063 8 H 2.144940 3.386673 3.802999 1.088829 2.476325 9 C 2.515766 2.918376 2.553110 1.513057 3.485962 10 H 3.395794 3.850667 3.323263 2.161623 4.300494 11 H 2.990134 3.484466 3.272885 2.127210 3.837313 12 C 2.918353 2.515753 1.513061 2.553107 4.003499 13 H 3.484341 2.990033 2.127203 3.272800 4.516008 14 H 3.850699 3.395817 2.161634 3.323328 4.933013 15 C 3.399115 3.399012 3.731576 3.731784 3.536454 16 C 2.787210 3.118229 2.965300 2.239321 3.416257 17 C 3.118260 2.787143 2.239122 2.965399 3.890339 18 H 4.476851 4.476754 4.740063 4.740268 4.528253 19 H 3.415473 3.944054 3.676452 2.448871 4.047023 20 H 3.944146 3.415539 2.448838 3.676561 4.824078 21 H 3.079239 3.079121 3.782861 3.783065 2.959781 22 O 3.040485 3.533842 3.823948 2.890177 3.232405 23 O 3.533965 3.040452 2.889989 3.824128 4.024492 6 7 8 9 10 6 H 0.000000 7 H 2.476332 0.000000 8 H 4.278065 4.873983 0.000000 9 C 4.003522 3.531736 2.215088 0.000000 10 H 4.932976 4.200342 2.498603 1.100315 0.000000 11 H 4.516146 4.218527 2.593608 1.102056 1.750837 12 C 3.485948 2.215088 3.531738 1.552437 2.200416 13 H 3.837208 2.593615 4.218458 2.177184 2.894395 14 H 4.300514 2.498600 4.200412 2.200409 2.338982 15 C 3.536280 4.120253 4.120539 4.684429 4.962678 16 C 3.890272 3.696510 2.627449 2.799347 2.788607 17 C 3.416186 2.627233 3.696631 3.160638 3.319753 18 H 4.528084 5.014749 5.015040 5.671114 5.830443 19 H 4.823963 4.454669 2.527881 2.741861 2.333802 20 H 4.047097 2.527837 4.454768 3.435567 3.450053 21 H 2.959568 4.192450 4.192737 4.906533 5.386340 22 O 4.024308 4.500619 3.006309 3.918113 4.018308 23 O 3.232344 3.006034 4.500840 4.350281 4.640096 11 12 13 14 15 11 H 0.000000 12 C 2.177182 0.000000 13 H 2.271009 1.102055 0.000000 14 H 2.894313 1.100314 1.750842 0.000000 15 C 5.655920 4.684374 5.655802 4.962701 0.000000 16 C 3.848524 3.160690 4.238096 3.319891 2.270682 17 C 4.238060 2.799257 3.848413 2.788607 2.270691 18 H 6.670220 5.671062 6.670111 5.830473 1.098376 19 H 3.721340 3.435601 4.485267 3.450211 3.223051 20 H 4.485227 2.741857 3.721350 2.333848 3.223029 21 H 5.756382 4.906467 5.756229 5.386344 1.096828 22 O 4.866437 4.350271 5.376708 4.640182 1.430062 23 O 5.376760 3.918039 4.866311 4.018295 1.430053 16 17 18 19 20 16 C 0.000000 17 C 1.387308 0.000000 18 H 3.049294 3.049319 0.000000 19 H 1.077924 2.234186 3.846509 0.000000 20 H 2.234163 1.077928 3.846478 2.760462 0.000000 21 H 2.950967 2.950964 1.821333 3.938402 3.938400 22 O 1.395123 2.267129 2.068941 2.078700 3.267300 23 O 2.267122 1.395140 2.068935 3.267325 2.078692 21 22 23 21 H 0.000000 22 O 2.073435 0.000000 23 O 2.073440 2.301916 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700293 -0.704767 1.465510 2 6 0 -0.700180 0.704506 1.465619 3 6 0 -1.042136 1.362035 0.294548 4 6 0 -1.042377 -1.362079 0.294363 5 1 0 -0.247007 -1.248656 2.290346 6 1 0 -0.246808 1.248199 2.290535 7 1 0 -0.888047 2.436967 0.214995 8 1 0 -0.888421 -2.437016 0.214636 9 6 0 -2.082248 -0.776088 -0.635488 10 1 0 -1.955680 -1.169265 -1.655333 11 1 0 -3.070546 -1.135355 -0.305759 12 6 0 -2.082166 0.776349 -0.635325 13 1 0 -3.070386 1.135654 -0.305406 14 1 0 -1.955665 1.169717 -1.655104 15 6 0 2.431556 -0.000047 0.347980 16 6 0 0.698696 -0.693611 -0.945142 17 6 0 0.698677 0.693697 -0.945035 18 1 0 3.492050 -0.000051 0.062003 19 1 0 0.367989 -1.380154 -1.707514 20 1 0 0.368074 1.380308 -1.707397 21 1 0 2.297095 -0.000112 1.436535 22 8 0 1.794991 -1.150971 -0.213480 23 8 0 1.795030 1.150946 -0.213359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376427 1.0404696 0.9659958 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 653.9193030476 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000008 0.013851 -0.000003 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121426 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.002928043 -0.004709027 0.004936916 2 6 0.002929872 0.004709165 0.004936655 3 6 -0.004619046 0.000728332 -0.006813443 4 6 -0.004620134 -0.000730207 -0.006811338 5 1 -0.000908224 0.000056889 -0.000292927 6 1 -0.000908482 -0.000056702 -0.000292869 7 1 0.000906728 -0.000171924 0.001928405 8 1 0.000906452 0.000172810 0.001928203 9 6 0.004725771 0.002881303 0.000218512 10 1 -0.000432551 0.000035727 0.001384349 11 1 -0.001480528 -0.000607572 -0.001112633 12 6 0.004727326 -0.002881760 0.000220077 13 1 -0.001480349 0.000607832 -0.001113158 14 1 -0.000433174 -0.000035951 0.001384720 15 6 0.005967054 -0.000000930 -0.006589281 16 6 -0.000433687 0.006643402 0.006961600 17 6 -0.000439137 -0.006642215 0.006962288 18 1 -0.000466633 0.000000281 0.002492125 19 1 -0.000161251 -0.002436020 -0.004639521 20 1 -0.000158114 0.002436411 -0.004637879 21 1 -0.002966192 0.000000064 -0.000671537 22 8 -0.001790935 -0.004434326 -0.000189585 23 8 -0.001792810 0.004434419 -0.000189678 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962288 RMS 0.003212358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892546 RMS 0.001175647 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41542 0.41746 0.43866 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 0.55907 0.55900 -0.17959 0.17957 -0.14573 D79 R21 D12 D6 D15 1 0.14572 -0.12719 -0.11963 0.11961 -0.11607 RFO step: Lambda0=5.923560248D-04 Lambda=-2.37126835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506172 RMS(Int)= 0.00048813 Iteration 2 RMS(Cart)= 0.00053737 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 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.61894 0.00389 0.00000 -0.00449 -0.00454 2.61439 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R7 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R8 4.23133 0.00085 0.00000 0.11086 0.11090 4.34222 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R11 4.23170 0.00085 0.00000 0.11055 0.11058 4.34229 R12 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R15 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R16 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R18 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R19 2.70243 -0.00360 0.00000 -0.01191 -0.01186 2.69056 R20 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 R21 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R22 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R23 2.63640 -0.00146 0.00000 -0.01138 -0.01139 2.62501 R24 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R25 2.63643 -0.00146 0.00000 -0.01141 -0.01143 2.62501 A1 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A2 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06816 A5 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A6 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A7 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A8 2.10047 -0.00011 0.00000 0.00312 0.00318 2.10365 A9 1.70555 0.00112 0.00000 0.00237 0.00240 1.70795 A10 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A11 1.71550 0.00007 0.00000 0.01325 0.01333 1.72884 A12 1.64951 0.00032 0.00000 -0.00913 -0.00921 1.64030 A13 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A14 2.10051 -0.00011 0.00000 0.00310 0.00316 2.10367 A15 1.70546 0.00112 0.00000 0.00244 0.00247 1.70793 A16 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A17 1.71554 0.00007 0.00000 0.01324 0.01333 1.72887 A18 1.64945 0.00032 0.00000 -0.00909 -0.00917 1.64028 A19 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A20 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A21 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A22 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A23 1.93630 0.00054 0.00000 0.00177 0.00177 1.93808 A24 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A25 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A26 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A27 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A28 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A29 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A30 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A31 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A32 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A33 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A34 1.91244 0.00062 0.00000 0.00444 0.00448 1.91691 A35 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A36 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A37 1.87388 -0.00034 0.00000 -0.00518 -0.00511 1.86876 A38 1.53360 0.00095 0.00000 0.01029 0.00994 1.54354 A39 1.79550 0.00236 0.00000 0.01207 0.01206 1.80756 A40 2.26135 -0.00151 0.00000 -0.03793 -0.03789 2.22345 A41 1.90477 -0.00104 0.00000 0.00227 0.00213 1.90690 A42 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A43 1.87395 -0.00034 0.00000 -0.00526 -0.00519 1.86877 A44 1.53375 0.00095 0.00000 0.01017 0.00981 1.54356 A45 1.79547 0.00236 0.00000 0.01206 0.01205 1.80753 A46 2.26130 -0.00151 0.00000 -0.03788 -0.03784 2.22345 A47 1.90474 -0.00104 0.00000 0.00230 0.00216 1.90691 A48 1.98577 0.00117 0.00000 0.02805 0.02799 2.01376 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D2 -2.92323 0.00073 0.00000 0.03065 0.03071 -2.89252 D3 2.92321 -0.00073 0.00000 -0.03060 -0.03066 2.89255 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 2.96069 0.00040 0.00000 0.01792 0.01785 2.97854 D6 -0.60025 -0.00134 0.00000 0.01196 0.01195 -0.58830 D7 1.14261 -0.00029 0.00000 0.00345 0.00337 1.14598 D8 0.03844 0.00112 0.00000 0.04838 0.04833 0.08678 D9 2.76069 -0.00062 0.00000 0.04242 0.04243 2.80312 D10 -1.77964 0.00043 0.00000 0.03392 0.03385 -1.74579 D11 -2.96073 -0.00040 0.00000 -0.01787 -0.01780 -2.97854 D12 0.60034 0.00134 0.00000 -0.01203 -0.01202 0.58832 D13 -1.14264 0.00029 0.00000 -0.00344 -0.00336 -1.14600 D14 -0.03851 -0.00112 0.00000 -0.04831 -0.04826 -0.08677 D15 -2.76063 0.00062 0.00000 -0.04247 -0.04248 -2.80311 D16 1.77958 -0.00043 0.00000 -0.03388 -0.03382 1.74576 D17 -0.56975 -0.00117 0.00000 0.01228 0.01226 -0.55750 D18 1.53217 -0.00098 0.00000 0.01525 0.01525 1.54742 D19 -2.74973 -0.00111 0.00000 0.01423 0.01423 -2.73550 D20 2.97558 0.00053 0.00000 0.02108 0.02107 2.99665 D21 -1.20568 0.00072 0.00000 0.02405 0.02406 -1.18162 D22 0.79560 0.00059 0.00000 0.02303 0.02304 0.81864 D23 1.20480 0.00033 0.00000 0.01009 0.01004 1.21484 D24 -2.97647 0.00051 0.00000 0.01307 0.01303 -2.96343 D25 -0.97518 0.00039 0.00000 0.01204 0.01202 -0.96317 D26 0.99559 -0.00027 0.00000 -0.00271 -0.00268 0.99291 D27 -3.00100 -0.00161 0.00000 -0.04057 -0.04057 -3.04157 D28 -1.01281 -0.00004 0.00000 -0.00864 -0.00847 -1.02128 D29 3.11884 -0.00030 0.00000 -0.00889 -0.00887 3.10997 D30 -0.87775 -0.00164 0.00000 -0.04675 -0.04676 -0.92452 D31 1.11043 -0.00007 0.00000 -0.01482 -0.01466 1.09577 D32 -1.12458 -0.00043 0.00000 -0.00443 -0.00444 -1.12902 D33 1.16201 -0.00176 0.00000 -0.04229 -0.04234 1.11968 D34 -3.13299 -0.00019 0.00000 -0.01036 -0.01024 3.13996 D35 2.74957 0.00111 0.00000 -0.01417 -0.01417 2.73540 D36 -1.53235 0.00098 0.00000 -0.01519 -0.01518 -1.54753 D37 0.56958 0.00117 0.00000 -0.01221 -0.01219 0.55739 D38 -0.79564 -0.00059 0.00000 -0.02308 -0.02310 -0.81874 D39 1.20563 -0.00072 0.00000 -0.02410 -0.02411 1.18152 D40 -2.97563 -0.00053 0.00000 -0.02112 -0.02111 -2.99674 D41 0.97516 -0.00039 0.00000 -0.01208 -0.01205 0.96310 D42 2.97643 -0.00052 0.00000 -0.01310 -0.01306 2.96336 D43 -1.20483 -0.00033 0.00000 -0.01013 -0.01007 -1.21490 D44 -0.99570 0.00027 0.00000 0.00275 0.00271 -0.99299 D45 3.00091 0.00161 0.00000 0.04060 0.04060 3.04150 D46 1.01271 0.00004 0.00000 0.00868 0.00850 1.02122 D47 -3.11894 0.00031 0.00000 0.00892 0.00890 -3.11004 D48 0.87767 0.00164 0.00000 0.04677 0.04679 0.92445 D49 -1.11053 0.00007 0.00000 0.01485 0.01470 -1.09583 D50 1.12448 0.00043 0.00000 0.00447 0.00448 1.12896 D51 -1.16210 0.00176 0.00000 0.04232 0.04236 -1.11974 D52 3.13289 0.00020 0.00000 0.01040 0.01027 -3.14002 D53 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D54 -2.08980 -0.00050 0.00000 -0.00441 -0.00442 -2.09422 D55 2.17702 -0.00068 0.00000 -0.00613 -0.00615 2.17087 D56 -2.17681 0.00068 0.00000 0.00606 0.00609 -2.17073 D57 2.01647 0.00017 0.00000 0.00168 0.00170 2.01817 D58 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D59 2.09001 0.00051 0.00000 0.00434 0.00435 2.09436 D60 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D61 -2.01625 -0.00017 0.00000 -0.00175 -0.00177 -2.01802 D62 -2.19281 -0.00124 0.00000 0.02872 0.02868 -2.16413 D63 1.94140 0.00148 0.00000 0.06283 0.06282 2.00422 D64 -0.13258 -0.00015 0.00000 0.05042 0.05042 -0.08216 D65 2.19285 0.00124 0.00000 -0.02876 -0.02872 2.16413 D66 -1.94135 -0.00148 0.00000 -0.06288 -0.06286 -2.00421 D67 0.13262 0.00015 0.00000 -0.05046 -0.05045 0.08216 D68 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00004 D69 -1.78035 -0.00026 0.00000 0.00941 0.00936 -1.77099 D70 1.93443 0.00208 0.00000 0.01242 0.01238 1.94681 D71 1.78023 0.00026 0.00000 -0.00924 -0.00919 1.77105 D72 -0.00018 0.00000 0.00000 0.00020 0.00020 0.00002 D73 -2.56859 0.00234 0.00000 0.00320 0.00322 -2.56537 D74 -1.93430 -0.00208 0.00000 -0.01250 -0.01246 -1.94676 D75 2.56847 -0.00234 0.00000 -0.00306 -0.00308 2.56540 D76 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D77 -1.90289 -0.00032 0.00000 -0.03270 -0.03267 -1.93556 D78 0.08310 0.00001 0.00000 -0.03187 -0.03176 0.05134 D79 2.75044 -0.00276 0.00000 -0.05689 -0.05715 2.69329 D80 1.90285 0.00032 0.00000 0.03272 0.03269 1.93554 D81 -0.08320 -0.00001 0.00000 0.03196 0.03185 -0.05135 D82 -2.75034 0.00276 0.00000 0.05677 0.05703 -2.69331 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217542 0.001800 NO RMS Displacement 0.035037 0.001200 NO Predicted change in Energy=-9.745315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705992 0.705684 1.509586 2 6 0 0.705893 -0.705430 1.509715 3 6 0 1.065502 -1.365631 0.348327 4 6 0 1.065678 1.365626 0.348072 5 1 0 0.213399 1.246486 2.314228 6 1 0 0.213213 -1.246014 2.314450 7 1 0 0.923230 -2.443281 0.285642 8 1 0 0.923556 2.443286 0.285198 9 6 0 2.110424 0.778768 -0.578321 10 1 0 1.982184 1.173022 -1.595352 11 1 0 3.095581 1.137649 -0.249882 12 6 0 2.110359 -0.779079 -0.578134 13 1 0 3.095460 -1.137962 -0.249530 14 1 0 1.982164 -1.173563 -1.595081 15 6 0 -2.486536 0.000103 0.242069 16 6 0 -0.701448 0.690993 -0.956613 17 6 0 -0.701494 -0.691071 -0.956512 18 1 0 -3.530008 0.000117 -0.105325 19 1 0 -0.339107 1.347026 -1.734755 20 1 0 -0.339184 -1.347242 -1.734552 21 1 0 -2.453684 0.000177 1.338786 22 8 0 -1.813338 1.149222 -0.261407 23 8 0 -1.813419 -1.149131 -0.261252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 C 2.401690 1.383476 0.000000 4 C 1.383478 2.401694 2.731257 0.000000 5 H 1.087457 2.167894 3.378461 2.146239 0.000000 6 H 2.167894 1.087457 2.146240 3.378461 2.492499 7 H 3.385442 2.136754 1.088807 3.812081 4.270058 8 H 2.136754 3.385444 3.812083 1.088807 2.460410 9 C 2.517365 2.921548 2.559098 1.514629 3.490602 10 H 3.389352 3.846939 3.326101 2.157308 4.291714 11 H 2.998742 3.493384 3.278030 2.128386 3.859206 12 C 2.921531 2.517353 1.514629 2.559098 4.008382 13 H 3.493291 2.998677 2.128379 3.277972 4.534835 14 H 3.846965 3.389362 2.157312 3.326150 4.926242 15 C 3.506663 3.506609 3.807033 3.807114 3.624495 16 C 2.839585 3.164392 3.009100 2.297840 3.441499 17 C 3.164425 2.839581 2.297806 3.009126 3.910102 18 H 4.587969 4.587920 4.815577 4.815653 4.628258 19 H 3.468328 3.978842 3.697386 2.512356 4.087742 20 H 3.978861 3.468340 2.512343 3.697380 4.839979 21 H 3.241985 3.241917 3.902706 3.902803 3.101307 22 O 3.111297 3.594876 3.870915 2.950767 3.278875 23 O 3.594947 3.111290 2.950702 3.870979 4.059565 6 7 8 9 10 6 H 0.000000 7 H 2.460414 0.000000 8 H 4.270056 4.886567 0.000000 9 C 4.008401 3.540828 2.219221 0.000000 10 H 4.926209 4.211551 2.504143 1.098286 0.000000 11 H 4.534941 4.222435 2.590114 1.098727 1.746767 12 C 3.490593 2.219224 3.540831 1.557847 2.204962 13 H 3.859148 2.590145 4.222374 2.179967 2.896769 14 H 4.291721 2.504125 4.211614 2.204959 2.346585 15 C 3.624392 4.195060 4.195203 4.734068 4.972053 16 C 3.910045 3.742519 2.693188 2.838562 2.800396 17 C 3.441489 2.693123 3.742569 3.195362 3.329427 18 H 4.628159 5.094543 5.094685 5.713536 5.829249 19 H 4.839935 4.476820 2.622272 2.767753 2.331973 20 H 4.087764 2.622246 4.476830 3.443453 3.429264 21 H 3.101170 4.299203 4.299369 5.011246 5.446251 22 O 4.059447 4.549082 3.076356 3.953932 4.023177 23 O 3.278851 3.076225 4.549186 4.383363 4.645300 11 12 13 14 15 11 H 0.000000 12 C 2.179968 0.000000 13 H 2.275612 1.098728 0.000000 14 H 2.896715 1.098285 1.746769 0.000000 15 C 5.718046 4.734058 5.718002 4.972112 0.000000 16 C 3.887981 3.195406 4.273354 3.329562 2.258474 17 C 4.273326 2.838562 3.887981 2.800463 2.258472 18 H 6.724084 5.713531 6.724050 5.829317 1.099780 19 H 3.747768 3.443541 4.491916 3.429457 3.214574 20 H 4.491830 2.767738 3.747782 2.332011 3.214575 21 H 5.883200 5.011219 5.883121 5.446283 1.097209 22 O 4.908946 4.383385 5.415502 4.645412 1.423783 23 O 5.415512 3.953908 4.908906 4.023201 1.423784 16 17 18 19 20 16 C 0.000000 17 C 1.382064 0.000000 18 H 3.033604 3.033604 0.000000 19 H 1.080359 2.211521 3.827670 0.000000 20 H 2.211521 1.080359 3.827677 2.694268 0.000000 21 H 2.969245 2.969240 1.801091 3.966370 3.966366 22 O 1.389095 2.259657 2.071657 2.093618 3.252018 23 O 2.259660 1.389094 2.071657 3.252016 2.093616 21 22 23 21 H 0.000000 22 O 2.071465 0.000000 23 O 2.071466 2.298354 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771888 -0.705611 1.471762 2 6 0 -0.771836 0.705503 1.471805 3 6 0 -1.079702 1.365621 0.295595 4 6 0 -1.079786 -1.365637 0.295506 5 1 0 -0.315380 -1.246347 2.297454 6 1 0 -0.315277 1.246153 2.297526 7 1 0 -0.934825 2.443271 0.239201 8 1 0 -0.934989 -2.443295 0.239053 9 6 0 -2.082517 -0.778869 -0.676263 10 1 0 -1.909371 -1.173182 -1.686595 11 1 0 -3.081237 -1.137762 -0.391732 12 6 0 -2.082506 0.778978 -0.676173 13 1 0 -3.081199 1.137850 -0.391520 14 1 0 -1.909433 1.173403 -1.686472 15 6 0 2.473599 -0.000006 0.346763 16 6 0 0.743341 -0.691027 -0.929719 17 6 0 0.743342 0.691037 -0.929704 18 1 0 3.531425 -0.000008 0.045900 19 1 0 0.415819 -1.347120 -1.723096 20 1 0 0.415809 1.347148 -1.723061 21 1 0 2.392231 -0.000013 1.440951 22 8 0 1.823381 -1.149178 -0.185947 23 8 0 1.823387 1.149176 -0.185934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282050 1.0116706 0.9432061 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 650.1585214744 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000025 0.008545 -0.000010 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149135 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393929 -0.000459076 0.000593710 2 6 0.000393475 0.000459899 0.000595424 3 6 -0.000537149 0.000002600 -0.000936685 4 6 -0.000536898 -0.000003986 -0.000934722 5 1 0.000031168 -0.000000568 0.000052859 6 1 0.000031353 0.000000588 0.000052856 7 1 0.000220941 -0.000046472 0.000261625 8 1 0.000220123 0.000046296 0.000261115 9 6 0.000501524 0.000109602 0.000202660 10 1 -0.000090582 -0.000019530 0.000022704 11 1 0.000050156 0.000021873 -0.000075007 12 6 0.000502830 -0.000109451 0.000202909 13 1 0.000050134 -0.000021864 -0.000075356 14 1 -0.000090819 0.000019448 0.000022705 15 6 -0.000492682 -0.000000347 0.000082201 16 6 0.000667014 0.001226500 0.000489204 17 6 0.000669024 -0.001225979 0.000491302 18 1 -0.000063454 -0.000000089 -0.000240749 19 1 -0.000239714 -0.000255166 -0.000524301 20 1 -0.000239868 0.000255234 -0.000524882 21 1 -0.000191673 -0.000000015 -0.000208335 22 8 -0.000623243 -0.000156603 0.000094376 23 8 -0.000625588 0.000157105 0.000094388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226500 RMS 0.000400609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851526 RMS 0.000235734 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41740 0.43850 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56210 0.56209 -0.17461 0.17457 0.15434 D82 R21 D6 D12 D37 1 -0.15431 -0.12449 0.11763 -0.11763 -0.11193 RFO step: Lambda0=7.354094660D-06 Lambda=-1.89437481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396020 RMS(Int)= 0.00047472 Iteration 2 RMS(Cart)= 0.00056902 RMS(Int)= 0.00011877 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00037 -0.00040 2.61400 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R8 4.34222 0.00051 0.00000 0.02124 0.02123 4.36346 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00063 0.00066 2.86289 R11 4.34229 0.00050 0.00000 0.02146 0.02145 4.36374 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R17 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R18 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R19 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R20 2.69056 0.00007 0.00000 -0.00003 -0.00004 2.69052 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R23 2.62501 0.00072 0.00000 0.00073 0.00074 2.62575 R24 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R25 2.62501 0.00072 0.00000 0.00076 0.00077 2.62578 A1 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A2 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09070 A3 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A4 2.06816 0.00000 0.00000 0.00065 0.00067 2.06882 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A6 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A7 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A8 2.10365 -0.00013 0.00000 0.00022 0.00021 2.10387 A9 1.70795 0.00034 0.00000 -0.00023 -0.00020 1.70775 A10 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A11 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A12 1.64030 -0.00002 0.00000 -0.00099 -0.00103 1.63927 A13 2.07908 -0.00001 0.00000 -0.00175 -0.00179 2.07729 A14 2.10367 -0.00013 0.00000 0.00024 0.00023 2.10390 A15 1.70793 0.00034 0.00000 -0.00027 -0.00024 1.70768 A16 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A17 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A18 1.64028 -0.00002 0.00000 -0.00103 -0.00107 1.63921 A19 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A20 1.88502 0.00007 0.00000 0.00082 0.00082 1.88585 A21 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A22 1.83823 0.00000 0.00000 -0.00003 -0.00004 1.83819 A23 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A24 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A25 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A26 1.88501 0.00007 0.00000 0.00082 0.00082 1.88584 A27 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A28 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A30 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A33 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A34 1.91691 0.00009 0.00000 -0.00181 -0.00164 1.91527 A35 1.91692 0.00009 0.00000 -0.00179 -0.00163 1.91529 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86876 -0.00012 0.00000 -0.00119 -0.00118 1.86759 A38 1.54354 -0.00001 0.00000 0.00359 0.00355 1.54709 A39 1.80756 0.00078 0.00000 0.00152 0.00164 1.80920 A40 2.22345 -0.00006 0.00000 -0.00598 -0.00592 2.21754 A41 1.90690 -0.00029 0.00000 0.00031 0.00009 1.90700 A42 2.01376 0.00004 0.00000 0.00359 0.00370 2.01746 A43 1.86877 -0.00012 0.00000 -0.00112 -0.00111 1.86765 A44 1.54356 -0.00001 0.00000 0.00366 0.00363 1.54718 A45 1.80753 0.00078 0.00000 0.00155 0.00167 1.80920 A46 2.22345 -0.00006 0.00000 -0.00603 -0.00597 2.21749 A47 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90698 A48 2.01376 0.00004 0.00000 0.00357 0.00368 2.01744 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 -2.89252 0.00002 0.00000 -0.00248 -0.00246 -2.89498 D3 2.89255 -0.00002 0.00000 0.00244 0.00242 2.89497 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 2.97854 0.00011 0.00000 0.00733 0.00731 2.98585 D6 -0.58830 -0.00023 0.00000 0.00263 0.00263 -0.58567 D7 1.14598 -0.00008 0.00000 0.00130 0.00126 1.14724 D8 0.08678 0.00014 0.00000 0.00498 0.00497 0.09175 D9 2.80312 -0.00020 0.00000 0.00027 0.00028 2.80341 D10 -1.74579 -0.00005 0.00000 -0.00106 -0.00108 -1.74686 D11 -2.97854 -0.00011 0.00000 -0.00738 -0.00736 -2.98590 D12 0.58832 0.00023 0.00000 -0.00257 -0.00256 0.58575 D13 -1.14600 0.00008 0.00000 -0.00130 -0.00126 -1.14727 D14 -0.08677 -0.00014 0.00000 -0.00505 -0.00504 -0.09182 D15 -2.80311 0.00020 0.00000 -0.00024 -0.00025 -2.80335 D16 1.74576 0.00005 0.00000 0.00103 0.00105 1.74681 D17 -0.55750 -0.00022 0.00000 0.00250 0.00251 -0.55499 D18 1.54742 -0.00020 0.00000 0.00493 0.00493 1.55234 D19 -2.73550 -0.00020 0.00000 0.00463 0.00463 -2.73088 D20 2.99665 0.00011 0.00000 0.00753 0.00754 3.00419 D21 -1.18162 0.00014 0.00000 0.00996 0.00996 -1.17166 D22 0.81864 0.00014 0.00000 0.00966 0.00966 0.82830 D23 1.21484 0.00014 0.00000 0.00166 0.00167 1.21651 D24 -2.96343 0.00016 0.00000 0.00408 0.00409 -2.95935 D25 -0.96317 0.00016 0.00000 0.00379 0.00379 -0.95938 D26 0.99291 -0.00011 0.00000 -0.00019 -0.00023 0.99269 D27 -3.04157 -0.00020 0.00000 -0.00550 -0.00548 -3.04705 D28 -1.02128 -0.00009 0.00000 -0.00075 -0.00060 -1.02188 D29 3.10997 -0.00003 0.00000 -0.00062 -0.00068 3.10929 D30 -0.92452 -0.00012 0.00000 -0.00593 -0.00593 -0.93045 D31 1.09577 -0.00001 0.00000 -0.00118 -0.00105 1.09472 D32 -1.12902 -0.00003 0.00000 -0.00017 -0.00020 -1.12922 D33 1.11968 -0.00012 0.00000 -0.00548 -0.00545 1.11422 D34 3.13996 -0.00001 0.00000 -0.00073 -0.00058 3.13939 D35 2.73540 0.00020 0.00000 -0.00469 -0.00469 2.73071 D36 -1.54753 0.00020 0.00000 -0.00499 -0.00499 -1.55251 D37 0.55739 0.00022 0.00000 -0.00257 -0.00258 0.55482 D38 -0.81874 -0.00014 0.00000 -0.00961 -0.00961 -0.82835 D39 1.18152 -0.00013 0.00000 -0.00991 -0.00991 1.17161 D40 -2.99674 -0.00011 0.00000 -0.00749 -0.00750 -3.00424 D41 0.96310 -0.00016 0.00000 -0.00378 -0.00378 0.95932 D42 2.96336 -0.00016 0.00000 -0.00408 -0.00408 2.95928 D43 -1.21490 -0.00014 0.00000 -0.00166 -0.00167 -1.21658 D44 -0.99299 0.00011 0.00000 0.00018 0.00022 -0.99277 D45 3.04150 0.00020 0.00000 0.00548 0.00547 3.04697 D46 1.02122 0.00009 0.00000 0.00073 0.00059 1.02180 D47 -3.11004 0.00003 0.00000 0.00062 0.00068 -3.10936 D48 0.92445 0.00012 0.00000 0.00592 0.00592 0.93037 D49 -1.09583 0.00001 0.00000 0.00117 0.00104 -1.09479 D50 1.12896 0.00003 0.00000 0.00017 0.00020 1.12916 D51 -1.11974 0.00012 0.00000 0.00547 0.00544 -1.11429 D52 -3.14002 0.00001 0.00000 0.00072 0.00056 -3.13946 D53 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D54 -2.09422 -0.00007 0.00000 -0.00215 -0.00214 -2.09636 D55 2.17087 -0.00007 0.00000 -0.00227 -0.00226 2.16861 D56 -2.17073 0.00007 0.00000 0.00232 0.00232 -2.16841 D57 2.01817 0.00000 0.00000 0.00014 0.00014 2.01831 D58 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D59 2.09436 0.00007 0.00000 0.00221 0.00221 2.09657 D60 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D61 -2.01802 0.00000 0.00000 -0.00009 -0.00009 -2.01810 D62 -2.16413 0.00022 0.00000 0.06458 0.06467 -2.09945 D63 2.00422 0.00016 0.00000 0.06486 0.06477 2.06899 D64 -0.08216 0.00009 0.00000 0.06714 0.06713 -0.01503 D65 2.16413 -0.00022 0.00000 -0.06455 -0.06464 2.09949 D66 -2.00421 -0.00016 0.00000 -0.06482 -0.06472 -2.06894 D67 0.08216 -0.00009 0.00000 -0.06711 -0.06710 0.01507 D68 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D69 -1.77099 0.00014 0.00000 -0.00115 -0.00113 -1.77212 D70 1.94681 0.00071 0.00000 0.00137 0.00141 1.94822 D71 1.77105 -0.00014 0.00000 0.00102 0.00101 1.77206 D72 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D73 -2.56537 0.00058 0.00000 0.00239 0.00242 -2.56295 D74 -1.94676 -0.00071 0.00000 -0.00131 -0.00136 -1.94811 D75 2.56540 -0.00058 0.00000 -0.00246 -0.00249 2.56290 D76 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D77 -1.93556 -0.00019 0.00000 -0.04150 -0.04148 -1.97705 D78 0.05134 -0.00006 0.00000 -0.04198 -0.04198 0.00935 D79 2.69329 -0.00058 0.00000 -0.04737 -0.04742 2.64587 D80 1.93554 0.00018 0.00000 0.04149 0.04147 1.97701 D81 -0.05135 0.00006 0.00000 0.04190 0.04190 -0.00946 D82 -2.69331 0.00058 0.00000 0.04745 0.04750 -2.64581 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178920 0.001800 NO RMS Displacement 0.023918 0.001200 NO Predicted change in Energy=-9.479458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729102 0.705879 1.517814 2 6 0 0.728991 -0.705611 1.517942 3 6 0 1.079126 -1.366527 0.354306 4 6 0 1.079356 1.366544 0.354081 5 1 0 0.244782 1.246234 2.327768 6 1 0 0.244583 -1.245745 2.327990 7 1 0 0.941893 -2.445244 0.297769 8 1 0 0.942251 2.445267 0.297338 9 6 0 2.114534 0.778960 -0.583100 10 1 0 1.973424 1.172150 -1.598870 11 1 0 3.103349 1.139169 -0.267118 12 6 0 2.114459 -0.779267 -0.582914 13 1 0 3.103202 -1.139499 -0.266738 14 1 0 1.973411 -1.172682 -1.598604 15 6 0 -2.517587 0.000087 0.222870 16 6 0 -0.708458 0.691109 -0.942019 17 6 0 -0.708467 -0.691203 -0.941889 18 1 0 -3.540089 0.000094 -0.185050 19 1 0 -0.351946 1.342325 -1.727511 20 1 0 -0.352038 -1.342531 -1.727330 21 1 0 -2.548365 0.000172 1.319495 22 8 0 -1.815508 1.149577 -0.238514 23 8 0 -1.815588 -1.149505 -0.238356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402318 1.383276 0.000000 4 C 1.383268 2.402323 2.733071 0.000000 5 H 1.087462 2.167942 3.378935 2.146259 0.000000 6 H 2.167944 1.087462 2.146271 3.378937 2.491979 7 H 3.385760 2.135527 1.088881 3.814682 4.270114 8 H 2.135525 3.385762 3.814676 1.088880 2.459022 9 C 2.517658 2.921996 2.560061 1.514978 3.491056 10 H 3.388135 3.845662 3.325589 2.156655 4.290941 11 H 3.001795 3.496746 3.280573 2.129351 3.862163 12 C 2.921974 2.517647 1.514982 2.560059 4.008792 13 H 3.496627 3.001703 2.129348 3.280492 4.538034 14 H 3.845693 3.388156 2.156660 3.325655 4.925009 15 C 3.565951 3.565878 3.849838 3.849990 3.689737 16 C 2.849135 3.173089 3.018241 2.309191 3.450846 17 C 3.173103 2.849081 2.309042 3.018306 3.918291 18 H 4.650147 4.650080 4.847236 4.847382 4.710877 19 H 3.479347 3.986907 3.704026 2.526309 4.100073 20 H 3.986954 3.479380 2.526265 3.704085 4.847857 21 H 3.358443 3.358358 3.994764 3.994916 3.220397 22 O 3.123555 3.605736 3.880866 2.962850 3.292406 23 O 3.605833 3.123541 2.962721 3.881003 4.070588 6 7 8 9 10 6 H 0.000000 7 H 2.459032 0.000000 8 H 4.270113 4.890512 0.000000 9 C 4.008814 3.542106 2.219459 0.000000 10 H 4.924970 4.212700 2.505942 1.098316 0.000000 11 H 4.538165 4.223626 2.587440 1.098795 1.746821 12 C 3.491046 2.219459 3.542109 1.558226 2.204560 13 H 3.862073 2.587450 4.223558 2.181292 2.897361 14 H 4.290959 2.505929 4.212771 2.204556 2.344832 15 C 3.689608 4.237128 4.237326 4.765793 4.986146 16 C 3.918245 3.754656 2.708859 2.847073 2.802739 17 C 3.450787 2.708708 3.754730 3.203037 3.331103 18 H 4.710756 5.128445 5.128639 5.721873 5.811318 19 H 4.847787 4.485695 2.644133 2.776794 2.335135 20 H 4.100115 2.644099 4.485742 3.448763 3.427521 21 H 3.220237 4.382451 4.382659 5.095980 5.507899 22 O 4.070440 4.562193 3.093733 3.962490 4.025802 23 O 3.292370 3.093553 4.562349 4.391319 4.647331 11 12 13 14 15 11 H 0.000000 12 C 2.181290 0.000000 13 H 2.278668 1.098794 0.000000 14 H 2.897287 1.098316 1.746825 0.000000 15 C 5.756086 4.765767 5.756010 4.986203 0.000000 16 C 3.896938 3.203096 4.282042 3.331252 2.259962 17 C 4.282000 2.847021 3.896873 2.802778 2.259970 18 H 6.740882 5.721854 6.740821 5.811387 1.100867 19 H 3.756739 3.448827 4.497928 3.427705 3.208674 20 H 4.497861 2.776790 3.756759 2.335195 3.208661 21 H 5.979676 5.095941 5.979565 5.507935 1.097056 22 O 4.918951 4.391320 5.425346 4.647434 1.423769 23 O 5.425385 3.962457 4.918883 4.025832 1.423761 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 3.011417 3.011442 0.000000 19 H 1.080824 2.208969 3.787482 0.000000 20 H 2.208945 1.080827 3.787471 2.684856 0.000000 21 H 2.996180 2.996178 1.801991 3.988718 3.988715 22 O 1.389486 2.260254 2.073246 2.096730 3.250988 23 O 2.260251 1.389502 2.073239 3.251006 2.096731 21 22 23 21 H 0.000000 22 O 2.070170 0.000000 23 O 2.070174 2.299082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795421 -0.705830 1.472179 2 6 0 -0.795341 0.705660 1.472253 3 6 0 -1.091883 1.366521 0.293789 4 6 0 -1.092054 -1.366550 0.293668 5 1 0 -0.348656 -1.246142 2.303466 6 1 0 -0.348510 1.245837 2.303593 7 1 0 -0.952226 2.445239 0.243545 8 1 0 -0.952479 -2.445272 0.243302 9 6 0 -2.083282 -0.779024 -0.689917 10 1 0 -1.895840 -1.172253 -1.698150 11 1 0 -3.085512 -1.139239 -0.419490 12 6 0 -2.083243 0.779203 -0.689793 13 1 0 -3.085423 1.139429 -0.419199 14 1 0 -1.895880 1.172579 -1.697983 15 6 0 2.507101 -0.000028 0.327102 16 6 0 0.753174 -0.691133 -0.919308 17 6 0 0.753152 0.691179 -0.919237 18 1 0 3.547195 -0.000032 -0.033610 19 1 0 0.432984 -1.342388 -1.720261 20 1 0 0.433020 1.342468 -1.720189 21 1 0 2.487675 -0.000067 1.423986 22 8 0 1.826886 -1.149551 -0.165872 23 8 0 1.826919 1.149531 -0.165807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294121 1.0021331 0.9342839 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 648.8481871004 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000011 0.002197 0.000005 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276832 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 0.000113895 0.000066080 -0.000097485 2 6 0.000114255 -0.000067020 -0.000099972 3 6 0.000054369 -0.000022910 0.000091941 4 6 0.000052410 0.000023543 0.000088781 5 1 -0.000005345 0.000015949 -0.000026646 6 1 -0.000005499 -0.000016014 -0.000026640 7 1 -0.000002973 0.000012844 -0.000034845 8 1 -0.000002179 -0.000012645 -0.000034328 9 6 -0.000068324 -0.000079824 -0.000035930 10 1 0.000024731 -0.000015208 0.000009700 11 1 -0.000041981 -0.000015369 0.000016373 12 6 -0.000070039 0.000079860 -0.000036169 13 1 -0.000041797 0.000015333 0.000016555 14 1 0.000024829 0.000015279 0.000009696 15 6 -0.000012745 0.000000716 0.000305939 16 6 -0.000089677 -0.000197881 -0.000086080 17 6 -0.000095061 0.000198034 -0.000089084 18 1 0.000007670 0.000000065 -0.000180880 19 1 0.000047690 0.000072331 0.000104252 20 1 0.000048761 -0.000072614 0.000105332 21 1 -0.000162853 -0.000000035 -0.000376616 22 8 0.000053533 -0.000159226 0.000188051 23 8 0.000056329 0.000158712 0.000188054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376616 RMS 0.000099540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371500 RMS 0.000069794 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41726 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56186 0.56184 -0.17438 0.17435 0.15275 D82 R21 D6 D12 D37 1 -0.15273 -0.12459 0.11761 -0.11761 -0.11189 RFO step: Lambda0=2.229230330D-07 Lambda=-1.56445463D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941363 RMS(Int)= 0.00175851 Iteration 2 RMS(Cart)= 0.00212046 RMS(Int)= 0.00049835 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61400 -0.00015 0.00000 0.00005 -0.00002 2.61397 R3 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R4 2.61401 -0.00015 0.00000 -0.00006 -0.00014 2.61387 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R6 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R7 2.86290 -0.00005 0.00000 -0.00018 -0.00006 2.86284 R8 4.36346 0.00002 0.00000 -0.00198 -0.00202 4.36144 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R10 2.86289 -0.00005 0.00000 -0.00010 0.00001 2.86291 R11 4.36374 0.00002 0.00000 -0.00405 -0.00409 4.35965 R12 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R13 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R16 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R17 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R18 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R19 2.69053 -0.00012 0.00000 -0.00279 -0.00287 2.68766 R20 2.69052 -0.00011 0.00000 -0.00265 -0.00273 2.68778 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00057 0.00057 2.04304 R23 2.62575 0.00005 0.00000 0.00015 0.00019 2.62594 R24 2.04247 -0.00002 0.00000 0.00053 0.00053 2.04300 R25 2.62578 0.00005 0.00000 -0.00010 -0.00007 2.62571 A1 2.06884 0.00000 0.00000 -0.00023 -0.00014 2.06870 A2 2.09070 0.00002 0.00000 0.00049 0.00043 2.09113 A3 2.09677 -0.00003 0.00000 0.00042 0.00038 2.09715 A4 2.06882 0.00000 0.00000 -0.00010 -0.00001 2.06881 A5 2.09070 0.00002 0.00000 0.00046 0.00040 2.09110 A6 2.09677 -0.00003 0.00000 0.00036 0.00032 2.09710 A7 2.07728 0.00002 0.00000 -0.00005 -0.00016 2.07712 A8 2.10387 -0.00002 0.00000 0.00081 0.00078 2.10464 A9 1.70775 0.00006 0.00000 -0.00321 -0.00308 1.70467 A10 2.02420 0.00000 0.00000 -0.00088 -0.00074 2.02346 A11 1.73455 0.00000 0.00000 0.00170 0.00174 1.73629 A12 1.63927 -0.00007 0.00000 0.00195 0.00178 1.64105 A13 2.07729 0.00002 0.00000 -0.00012 -0.00022 2.07707 A14 2.10390 -0.00002 0.00000 0.00056 0.00053 2.10442 A15 1.70768 0.00006 0.00000 -0.00272 -0.00260 1.70508 A16 2.02420 0.00000 0.00000 -0.00094 -0.00080 2.02341 A17 1.73456 0.00000 0.00000 0.00167 0.00170 1.73627 A18 1.63921 -0.00007 0.00000 0.00239 0.00223 1.64144 A19 1.92355 0.00002 0.00000 -0.00020 -0.00018 1.92336 A20 1.88585 -0.00003 0.00000 -0.00001 0.00001 1.88585 A21 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A22 1.83819 0.00001 0.00000 -0.00005 -0.00006 1.83813 A23 1.93703 -0.00001 0.00000 -0.00007 -0.00003 1.93699 A24 1.90480 0.00000 0.00000 0.00033 0.00031 1.90512 A25 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A26 1.88584 -0.00003 0.00000 0.00007 0.00009 1.88593 A27 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A28 1.90481 0.00000 0.00000 0.00029 0.00028 1.90509 A29 1.93702 -0.00001 0.00000 -0.00004 0.00000 1.93702 A30 1.83820 0.00001 0.00000 -0.00012 -0.00013 1.83807 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A33 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91822 A34 1.91527 0.00006 0.00000 -0.00192 -0.00121 1.91406 A35 1.91529 0.00006 0.00000 -0.00206 -0.00135 1.91394 A36 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A37 1.86759 0.00000 0.00000 0.00036 0.00038 1.86797 A38 1.54709 -0.00014 0.00000 -0.00065 -0.00076 1.54633 A39 1.80920 0.00017 0.00000 -0.00678 -0.00625 1.80295 A40 2.21754 0.00009 0.00000 0.00067 0.00091 2.21844 A41 1.90700 -0.00006 0.00000 -0.00081 -0.00169 1.90530 A42 2.01746 -0.00004 0.00000 0.00395 0.00442 2.02188 A43 1.86765 0.00000 0.00000 -0.00016 -0.00014 1.86751 A44 1.54718 -0.00014 0.00000 -0.00135 -0.00146 1.54572 A45 1.80920 0.00017 0.00000 -0.00682 -0.00629 1.80291 A46 2.21749 0.00009 0.00000 0.00104 0.00128 2.21877 A47 1.90698 -0.00006 0.00000 -0.00064 -0.00153 1.90545 A48 2.01744 -0.00004 0.00000 0.00415 0.00462 2.02205 A49 1.86561 0.00011 0.00000 0.00171 -0.00172 1.86389 A50 1.86561 0.00011 0.00000 0.00168 -0.00176 1.86385 D1 -0.00002 0.00000 0.00000 0.00017 0.00017 0.00015 D2 -2.89498 0.00002 0.00000 -0.00315 -0.00310 -2.89808 D3 2.89497 -0.00002 0.00000 0.00332 0.00327 2.89824 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.98585 0.00000 0.00000 0.00223 0.00217 2.98802 D6 -0.58567 0.00000 0.00000 0.00069 0.00067 -0.58500 D7 1.14724 -0.00004 0.00000 0.00196 0.00182 1.14906 D8 0.09175 0.00001 0.00000 -0.00093 -0.00094 0.09080 D9 2.80341 0.00002 0.00000 -0.00248 -0.00244 2.80097 D10 -1.74686 -0.00003 0.00000 -0.00120 -0.00129 -1.74816 D11 -2.98590 0.00000 0.00000 -0.00187 -0.00180 -2.98770 D12 0.58575 0.00000 0.00000 -0.00132 -0.00131 0.58444 D13 -1.14727 0.00004 0.00000 -0.00184 -0.00169 -1.14896 D14 -0.09182 -0.00001 0.00000 0.00148 0.00149 -0.09032 D15 -2.80335 -0.00002 0.00000 0.00203 0.00199 -2.80137 D16 1.74681 0.00003 0.00000 0.00151 0.00160 1.74842 D17 -0.55499 0.00000 0.00000 0.00152 0.00155 -0.55343 D18 1.55234 -0.00001 0.00000 0.00195 0.00194 1.55428 D19 -2.73088 -0.00001 0.00000 0.00173 0.00173 -2.72915 D20 3.00419 -0.00001 0.00000 0.00187 0.00191 3.00610 D21 -1.17166 -0.00002 0.00000 0.00230 0.00230 -1.16937 D22 0.82830 -0.00002 0.00000 0.00208 0.00209 0.83039 D23 1.21651 0.00003 0.00000 -0.00089 -0.00083 1.21568 D24 -2.95935 0.00002 0.00000 -0.00047 -0.00044 -2.95979 D25 -0.95938 0.00002 0.00000 -0.00069 -0.00065 -0.96003 D26 0.99269 -0.00003 0.00000 0.00176 0.00160 0.99429 D27 -3.04705 0.00001 0.00000 0.00233 0.00239 -3.04466 D28 -1.02188 -0.00005 0.00000 0.00564 0.00621 -1.01567 D29 3.10929 0.00000 0.00000 0.00126 0.00103 3.11032 D30 -0.93045 0.00004 0.00000 0.00183 0.00182 -0.92863 D31 1.09472 -0.00002 0.00000 0.00514 0.00564 1.10036 D32 -1.12922 -0.00001 0.00000 0.00106 0.00096 -1.12827 D33 1.11422 0.00003 0.00000 0.00163 0.00174 1.11597 D34 3.13939 -0.00003 0.00000 0.00494 0.00557 -3.13823 D35 2.73071 0.00001 0.00000 -0.00048 -0.00048 2.73023 D36 -1.55251 0.00001 0.00000 -0.00065 -0.00064 -1.55316 D37 0.55482 0.00000 0.00000 -0.00024 -0.00027 0.55455 D38 -0.82835 0.00002 0.00000 -0.00180 -0.00181 -0.83016 D39 1.17161 0.00002 0.00000 -0.00197 -0.00197 1.16964 D40 -3.00424 0.00001 0.00000 -0.00156 -0.00160 -3.00584 D41 0.95932 -0.00002 0.00000 0.00114 0.00111 0.96043 D42 2.95928 -0.00001 0.00000 0.00097 0.00095 2.96023 D43 -1.21658 -0.00003 0.00000 0.00138 0.00132 -1.21526 D44 -0.99277 0.00003 0.00000 -0.00123 -0.00107 -0.99383 D45 3.04697 -0.00001 0.00000 -0.00177 -0.00183 3.04513 D46 1.02180 0.00005 0.00000 -0.00506 -0.00564 1.01617 D47 -3.10936 0.00000 0.00000 -0.00078 -0.00056 -3.10992 D48 0.93037 -0.00004 0.00000 -0.00133 -0.00132 0.92905 D49 -1.09479 0.00002 0.00000 -0.00462 -0.00513 -1.09992 D50 1.12916 0.00001 0.00000 -0.00061 -0.00051 1.12865 D51 -1.11429 -0.00003 0.00000 -0.00116 -0.00128 -1.11557 D52 -3.13946 0.00003 0.00000 -0.00445 -0.00508 3.13865 D53 0.00010 0.00000 0.00000 -0.00075 -0.00075 -0.00065 D54 -2.09636 0.00002 0.00000 -0.00105 -0.00103 -2.09739 D55 2.16861 0.00003 0.00000 -0.00105 -0.00104 2.16757 D56 -2.16841 -0.00003 0.00000 -0.00044 -0.00046 -2.16887 D57 2.01831 0.00000 0.00000 -0.00074 -0.00074 2.01758 D58 0.00010 0.00000 0.00000 -0.00074 -0.00074 -0.00065 D59 2.09657 -0.00002 0.00000 -0.00053 -0.00055 2.09602 D60 0.00011 0.00000 0.00000 -0.00083 -0.00083 -0.00072 D61 -2.01810 0.00000 0.00000 -0.00083 -0.00084 -2.01894 D62 -2.09945 0.00019 0.00000 0.13366 0.13404 -1.96541 D63 2.06899 0.00016 0.00000 0.13439 0.13397 2.20296 D64 -0.01503 0.00010 0.00000 0.13765 0.13756 0.12253 D65 2.09949 -0.00019 0.00000 -0.13398 -0.13436 1.96513 D66 -2.06894 -0.00016 0.00000 -0.13480 -0.13437 -2.20331 D67 0.01507 -0.00010 0.00000 -0.13797 -0.13787 -0.12281 D68 0.00005 0.00000 0.00000 -0.00031 -0.00031 -0.00027 D69 -1.77212 0.00014 0.00000 0.00115 0.00117 -1.77096 D70 1.94822 0.00018 0.00000 -0.00858 -0.00836 1.93986 D71 1.77206 -0.00014 0.00000 -0.00057 -0.00059 1.77147 D72 -0.00011 0.00000 0.00000 0.00089 0.00089 0.00078 D73 -2.56295 0.00003 0.00000 -0.00884 -0.00864 -2.57159 D74 -1.94811 -0.00018 0.00000 0.00774 0.00752 -1.94060 D75 2.56290 -0.00003 0.00000 0.00920 0.00900 2.57190 D76 0.00006 0.00000 0.00000 -0.00053 -0.00053 -0.00047 D77 -1.97705 -0.00013 0.00000 -0.08246 -0.08230 -2.05934 D78 0.00935 -0.00006 0.00000 -0.08571 -0.08561 -0.07625 D79 2.64587 -0.00005 0.00000 -0.07944 -0.07953 2.56634 D80 1.97701 0.00013 0.00000 0.08276 0.08260 2.05961 D81 -0.00946 0.00007 0.00000 0.08655 0.08644 0.07699 D82 -2.64581 0.00005 0.00000 0.07898 0.07905 -2.56676 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300838 0.001800 NO RMS Displacement 0.039299 0.001200 NO Predicted change in Energy=-9.003690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758115 0.705661 1.524634 2 6 0 0.758320 -0.705636 1.524796 3 6 0 1.094401 -1.366452 0.357056 4 6 0 1.093858 1.366194 0.356572 5 1 0 0.286430 1.246248 2.341615 6 1 0 0.286786 -1.246148 2.341919 7 1 0 0.958266 -2.445478 0.302954 8 1 0 0.957695 2.445210 0.302288 9 6 0 2.116772 0.778839 -0.594133 10 1 0 1.962136 1.172189 -1.607914 11 1 0 3.109480 1.139297 -0.291250 12 6 0 2.116715 -0.779073 -0.594223 13 1 0 3.109632 -1.139611 -0.292091 14 1 0 1.961396 -1.172327 -1.607942 15 6 0 -2.554194 0.000412 0.197122 16 6 0 -0.712252 0.691055 -0.910131 17 6 0 -0.712648 -0.691246 -0.909995 18 1 0 -3.526746 0.000345 -0.323199 19 1 0 -0.367780 1.343135 -1.700680 20 1 0 -0.368022 -1.343945 -1.699939 21 1 0 -2.707562 0.000657 1.282055 22 8 0 -1.803108 1.147646 -0.180396 23 8 0 -1.803273 -1.147218 -0.179758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.402078 1.383201 0.000000 4 C 1.383256 2.402044 2.732646 0.000000 5 H 1.087280 2.167885 3.378978 2.146327 0.000000 6 H 2.167871 1.087284 2.146251 3.378949 2.492397 7 H 3.385593 2.135398 1.088925 3.814459 4.270403 8 H 2.135414 3.385574 3.814506 1.088928 2.459057 9 C 2.518031 2.922143 2.559741 1.514986 3.491023 10 H 3.388240 3.845682 3.325472 2.156559 4.290949 11 H 3.002398 3.497106 3.280186 2.129293 3.861739 12 C 2.922292 2.518109 1.514949 2.559769 4.008867 13 H 3.497878 3.003012 2.129320 3.280726 4.538634 14 H 3.845486 3.388103 2.156521 3.325060 4.924837 15 C 3.637452 3.637853 3.899505 3.898598 3.770955 16 C 2.844341 3.168943 3.017133 2.307030 3.446659 17 C 3.168898 2.844673 2.307974 3.016739 3.914717 18 H 4.719322 4.719671 4.866814 4.865965 4.815997 19 H 3.475150 3.983625 3.703257 2.523729 4.096038 20 H 3.983333 3.474910 2.523968 3.702862 4.844746 21 H 3.544967 3.545435 4.144820 4.143911 3.411474 22 O 3.108431 3.592110 3.873642 2.954406 3.276650 23 O 3.591493 3.108418 2.955122 3.872758 4.056213 6 7 8 9 10 6 H 0.000000 7 H 2.458994 0.000000 8 H 4.270403 4.890688 0.000000 9 C 4.008719 3.541627 2.218969 0.000000 10 H 4.925071 4.212681 2.505664 1.098357 0.000000 11 H 4.537789 4.222725 2.586093 1.098698 1.746736 12 C 3.491093 2.218972 3.541619 1.557912 2.204289 13 H 3.862359 2.586067 4.223157 2.181157 2.896991 14 H 4.290824 2.505735 4.212240 2.204313 2.344516 15 C 3.771635 4.281466 4.280358 4.801037 5.002844 16 C 3.914928 3.755002 2.708459 2.847971 2.805484 17 C 3.446988 2.709341 3.754602 3.204144 3.333759 18 H 4.816599 5.146791 5.145757 5.703399 5.757737 19 H 4.845147 4.486260 2.642601 2.777747 2.338019 20 H 4.095723 2.642725 4.485994 3.450105 3.430603 21 H 3.412323 4.514478 4.513302 5.234487 5.615201 22 O 4.057090 4.557341 3.088478 3.958871 4.026844 23 O 3.276734 3.089431 4.556408 4.387272 4.647319 11 12 13 14 15 11 H 0.000000 12 C 2.181174 0.000000 13 H 2.278907 1.098706 0.000000 14 H 2.897478 1.098362 1.746706 0.000000 15 C 5.797652 4.801168 5.798095 5.002412 0.000000 16 C 3.897380 3.203768 4.282535 3.332795 2.257376 17 C 4.282802 2.848283 3.897776 2.805188 2.257297 18 H 6.733330 5.703473 6.733645 5.757207 1.102993 19 H 3.757577 3.449743 4.498949 3.429461 3.191389 20 H 4.499324 2.777698 3.757375 2.337543 3.191470 21 H 6.132680 5.234696 6.133342 5.614904 1.095720 22 O 4.913846 4.387313 5.420243 4.646682 1.422250 23 O 5.419937 3.958991 4.914194 4.026545 1.422314 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 2.956847 2.956650 0.000000 19 H 1.081128 2.209711 3.698595 0.000000 20 H 2.209867 1.081107 3.698657 2.687080 0.000000 21 H 3.043615 3.043599 1.802194 4.021634 4.021652 22 O 1.389588 2.258969 2.075481 2.099916 3.252154 23 O 2.258986 1.389467 2.075533 3.252030 2.099903 21 22 23 21 H 0.000000 22 O 2.066975 0.000000 23 O 2.066944 2.294864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810475 -0.705163 1.470846 2 6 0 -0.810932 0.706135 1.470404 3 6 0 -1.100223 1.366402 0.289894 4 6 0 -1.099187 -1.366244 0.290586 5 1 0 -0.371700 -1.245321 2.306240 6 1 0 -0.372500 1.247075 2.305477 7 1 0 -0.962224 2.445431 0.240817 8 1 0 -0.960778 -2.445257 0.242238 9 6 0 -2.083420 -0.779477 -0.700461 10 1 0 -1.888351 -1.173219 -1.707090 11 1 0 -3.087369 -1.139999 -0.437312 12 6 0 -2.083629 0.778434 -0.701206 13 1 0 -3.087883 1.138908 -0.439120 14 1 0 -1.888018 1.171297 -1.708079 15 6 0 2.552085 0.000166 0.276377 16 6 0 0.755953 -0.691286 -0.903263 17 6 0 0.756102 0.691014 -0.903694 18 1 0 3.544641 0.000202 -0.204689 19 1 0 0.443440 -1.343760 -1.706663 20 1 0 0.443186 1.343320 -1.707046 21 1 0 2.662002 0.000400 1.366569 22 8 0 1.816875 -1.147367 -0.130352 23 8 0 1.816615 1.147497 -0.130677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399473 0.9975055 0.9284123 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 648.5644714264 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000520 -0.000069 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424243 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000106211 0.000190319 -0.000146507 2 6 0.000109223 -0.000184639 -0.000128346 3 6 0.000010486 -0.000053826 0.000132024 4 6 0.000028079 0.000046940 0.000152086 5 1 -0.000135214 -0.000004485 -0.000062095 6 1 -0.000132971 0.000004197 -0.000061589 7 1 -0.000032263 0.000011854 -0.000010162 8 1 -0.000039351 -0.000013494 -0.000014613 9 6 -0.000214067 -0.000070900 -0.000066980 10 1 -0.000007846 -0.000021409 0.000005554 11 1 -0.000004998 0.000023864 0.000033579 12 6 -0.000199263 0.000072919 -0.000065802 13 1 -0.000006679 -0.000024032 0.000032930 14 1 -0.000008308 0.000021454 0.000006059 15 6 -0.000054006 -0.000008900 0.000166613 16 6 0.000097666 0.000041040 -0.000601765 17 6 0.000146646 -0.000040182 -0.000579234 18 1 0.000221329 -0.000001706 -0.000313998 19 1 0.000197522 -0.000016408 0.000085303 20 1 0.000190249 0.000018591 0.000077889 21 1 0.000088394 0.000001363 -0.000217118 22 8 -0.000162878 0.000472867 0.000788613 23 8 -0.000197961 -0.000465426 0.000787559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788613 RMS 0.000213211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448784 RMS 0.000106648 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 -0.00006 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25892 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56175 0.56174 -0.17477 0.17476 0.15237 D82 R21 D12 D6 D17 1 -0.15232 -0.12435 -0.11766 0.11765 0.11195 RFO step: Lambda0=5.732610404D-09 Lambda=-4.49830023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05900124 RMS(Int)= 0.03252310 Iteration 2 RMS(Cart)= 0.04404973 RMS(Int)= 0.00455315 Iteration 3 RMS(Cart)= 0.00269914 RMS(Int)= 0.00386542 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00386542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.61397 -0.00016 0.00000 -0.00168 -0.00214 2.61183 R3 2.05466 0.00001 0.00000 -0.00081 -0.00081 2.05386 R4 2.61387 -0.00015 0.00000 -0.00072 -0.00118 2.61269 R5 2.05467 0.00001 0.00000 -0.00088 -0.00088 2.05379 R6 2.05777 -0.00001 0.00000 0.00016 0.00016 2.05793 R7 2.86284 -0.00010 0.00000 -0.00049 0.00040 2.86324 R8 4.36144 -0.00028 0.00000 -0.02841 -0.02878 4.33266 R9 2.05777 -0.00001 0.00000 0.00010 0.00010 2.05788 R10 2.86291 -0.00010 0.00000 -0.00113 -0.00025 2.86266 R11 4.35965 -0.00028 0.00000 -0.01241 -0.01281 4.34685 R12 2.07559 -0.00001 0.00000 0.00021 0.00021 2.07581 R13 2.07624 0.00001 0.00000 0.00020 0.00020 2.07644 R14 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R15 2.07625 0.00001 0.00000 0.00005 0.00005 2.07631 R16 2.07560 -0.00001 0.00000 0.00015 0.00015 2.07575 R17 2.08435 -0.00005 0.00000 0.00944 0.00944 2.09379 R18 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R19 2.68766 0.00008 0.00000 -0.00435 -0.00507 2.68260 R20 2.68778 0.00006 0.00000 -0.00556 -0.00614 2.68165 R21 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R22 2.04304 -0.00001 0.00000 0.00111 0.00111 2.04415 R23 2.62594 0.00043 0.00000 0.00608 0.00626 2.63220 R24 2.04300 -0.00001 0.00000 0.00146 0.00146 2.04446 R25 2.62571 0.00045 0.00000 0.00822 0.00856 2.63427 A1 2.06870 0.00002 0.00000 0.00040 0.00104 2.06973 A2 2.09113 0.00001 0.00000 -0.00066 -0.00108 2.09005 A3 2.09715 -0.00003 0.00000 -0.00028 -0.00057 2.09658 A4 2.06881 0.00001 0.00000 -0.00060 0.00002 2.06883 A5 2.09110 0.00001 0.00000 -0.00040 -0.00081 2.09029 A6 2.09710 -0.00003 0.00000 0.00012 -0.00017 2.09692 A7 2.07712 0.00001 0.00000 -0.00105 -0.00175 2.07537 A8 2.10464 -0.00001 0.00000 0.00225 0.00191 2.10655 A9 1.70467 -0.00004 0.00000 -0.00953 -0.00872 1.69594 A10 2.02346 0.00004 0.00000 -0.00057 0.00054 2.02400 A11 1.73629 0.00000 0.00000 0.00076 0.00104 1.73732 A12 1.64105 -0.00005 0.00000 0.00769 0.00645 1.64750 A13 2.07707 0.00001 0.00000 -0.00049 -0.00122 2.07585 A14 2.10442 -0.00001 0.00000 0.00402 0.00367 2.10809 A15 1.70508 -0.00004 0.00000 -0.01318 -0.01237 1.69271 A16 2.02341 0.00003 0.00000 0.00002 0.00112 2.02453 A17 1.73627 0.00000 0.00000 0.00063 0.00092 1.73718 A18 1.64144 -0.00005 0.00000 0.00458 0.00334 1.64477 A19 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92234 A20 1.88585 -0.00004 0.00000 0.00097 0.00106 1.88692 A21 1.96894 0.00004 0.00000 -0.00014 -0.00043 1.96851 A22 1.83813 0.00002 0.00000 -0.00026 -0.00030 1.83783 A23 1.93699 -0.00001 0.00000 -0.00006 0.00020 1.93719 A24 1.90512 0.00000 0.00000 0.00065 0.00056 1.90568 A25 1.96894 0.00003 0.00000 -0.00018 -0.00046 1.96848 A26 1.88593 -0.00004 0.00000 0.00047 0.00056 1.88648 A27 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A28 1.90509 0.00000 0.00000 0.00096 0.00087 1.90595 A29 1.93702 -0.00001 0.00000 -0.00030 -0.00005 1.93697 A30 1.83807 0.00001 0.00000 0.00024 0.00020 1.83827 A31 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 A32 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A33 1.91822 -0.00018 0.00000 0.00554 0.01004 1.92826 A34 1.91406 -0.00014 0.00000 -0.00656 -0.00056 1.91350 A35 1.91394 -0.00014 0.00000 -0.00537 0.00062 1.91455 A36 1.87728 0.00041 0.00000 -0.00748 -0.02887 1.84841 A37 1.86797 0.00001 0.00000 -0.00107 -0.00078 1.86719 A38 1.54633 -0.00002 0.00000 -0.00469 -0.00516 1.54117 A39 1.80295 -0.00019 0.00000 -0.03086 -0.02647 1.77648 A40 2.21844 -0.00001 0.00000 0.00529 0.00665 2.22510 A41 1.90530 0.00006 0.00000 -0.00458 -0.01167 1.89363 A42 2.02188 0.00006 0.00000 0.01911 0.02261 2.04449 A43 1.86751 0.00001 0.00000 0.00305 0.00330 1.87082 A44 1.54572 -0.00002 0.00000 0.00075 0.00024 1.54596 A45 1.80291 -0.00019 0.00000 -0.03004 -0.02558 1.77733 A46 2.21877 -0.00001 0.00000 0.00233 0.00375 2.22251 A47 1.90545 0.00005 0.00000 -0.00601 -0.01293 1.89252 A48 2.02205 0.00006 0.00000 0.01750 0.02109 2.04315 A49 1.86389 -0.00027 0.00000 -0.01890 -0.04492 1.81898 A50 1.86385 -0.00027 0.00000 -0.01851 -0.04420 1.81965 D1 0.00015 0.00000 0.00000 -0.00166 -0.00166 -0.00151 D2 -2.89808 0.00005 0.00000 0.00234 0.00271 -2.89537 D3 2.89824 -0.00005 0.00000 -0.00413 -0.00451 2.89373 D4 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00014 D5 2.98802 -0.00002 0.00000 -0.00148 -0.00195 2.98607 D6 -0.58500 0.00009 0.00000 0.00780 0.00776 -0.57724 D7 1.14906 0.00001 0.00000 0.00599 0.00485 1.15391 D8 0.09080 0.00003 0.00000 0.00105 0.00098 0.09178 D9 2.80097 0.00013 0.00000 0.01034 0.01069 2.81166 D10 -1.74816 0.00005 0.00000 0.00852 0.00778 -1.74038 D11 -2.98770 0.00001 0.00000 -0.00137 -0.00090 -2.98860 D12 0.58444 -0.00009 0.00000 -0.00289 -0.00284 0.58160 D13 -1.14896 -0.00001 0.00000 -0.00661 -0.00549 -1.15445 D14 -0.09032 -0.00003 0.00000 -0.00545 -0.00538 -0.09571 D15 -2.80137 -0.00013 0.00000 -0.00698 -0.00732 -2.80868 D16 1.74842 -0.00005 0.00000 -0.01069 -0.00997 1.73845 D17 -0.55343 0.00008 0.00000 0.00075 0.00098 -0.55245 D18 1.55428 0.00007 0.00000 0.00216 0.00216 1.55644 D19 -2.72915 0.00007 0.00000 0.00212 0.00217 -2.72698 D20 3.00610 -0.00001 0.00000 -0.00059 -0.00034 3.00576 D21 -1.16937 -0.00003 0.00000 0.00082 0.00083 -1.16854 D22 0.83039 -0.00003 0.00000 0.00079 0.00084 0.83123 D23 1.21568 0.00000 0.00000 -0.00529 -0.00494 1.21074 D24 -2.95979 -0.00001 0.00000 -0.00389 -0.00376 -2.96355 D25 -0.96003 -0.00001 0.00000 -0.00392 -0.00376 -0.96379 D26 0.99429 0.00000 0.00000 0.00322 0.00204 0.99633 D27 -3.04466 -0.00002 0.00000 0.00663 0.00684 -3.03782 D28 -1.01567 0.00002 0.00000 0.02221 0.02641 -0.98926 D29 3.11032 -0.00001 0.00000 -0.00032 -0.00193 3.10839 D30 -0.92863 -0.00002 0.00000 0.00309 0.00287 -0.92576 D31 1.10036 0.00002 0.00000 0.01867 0.02245 1.12281 D32 -1.12827 0.00002 0.00000 0.00095 0.00026 -1.12801 D33 1.11597 0.00000 0.00000 0.00436 0.00506 1.12103 D34 -3.13823 0.00004 0.00000 0.01994 0.02464 -3.11359 D35 2.73023 -0.00007 0.00000 -0.01029 -0.01035 2.71988 D36 -1.55316 -0.00007 0.00000 -0.01065 -0.01066 -1.56382 D37 0.55455 -0.00008 0.00000 -0.00926 -0.00950 0.54504 D38 -0.83016 0.00003 0.00000 -0.00144 -0.00149 -0.83164 D39 1.16964 0.00003 0.00000 -0.00179 -0.00180 1.16784 D40 -3.00584 0.00002 0.00000 -0.00041 -0.00064 -3.00648 D41 0.96043 0.00001 0.00000 0.00163 0.00147 0.96190 D42 2.96023 0.00000 0.00000 0.00127 0.00116 2.96138 D43 -1.21526 -0.00001 0.00000 0.00266 0.00231 -1.21294 D44 -0.99383 0.00000 0.00000 -0.00656 -0.00538 -0.99922 D45 3.04513 0.00002 0.00000 -0.01023 -0.01041 3.03473 D46 1.01617 -0.00002 0.00000 -0.02600 -0.03026 0.98591 D47 -3.10992 0.00001 0.00000 -0.00256 -0.00096 -3.11087 D48 0.92905 0.00002 0.00000 -0.00623 -0.00598 0.92308 D49 -1.09992 -0.00001 0.00000 -0.02200 -0.02583 -1.12574 D50 1.12865 -0.00002 0.00000 -0.00371 -0.00302 1.12563 D51 -1.11557 0.00000 0.00000 -0.00738 -0.00804 -1.12361 D52 3.13865 -0.00004 0.00000 -0.02315 -0.02789 3.11076 D53 -0.00065 0.00000 0.00000 0.00484 0.00484 0.00419 D54 -2.09739 0.00003 0.00000 0.00371 0.00384 -2.09355 D55 2.16757 0.00002 0.00000 0.00303 0.00312 2.17069 D56 -2.16887 -0.00002 0.00000 0.00646 0.00637 -2.16250 D57 2.01758 0.00001 0.00000 0.00533 0.00537 2.02294 D58 -0.00065 0.00000 0.00000 0.00464 0.00465 0.00400 D59 2.09602 -0.00003 0.00000 0.00643 0.00629 2.10231 D60 -0.00072 0.00000 0.00000 0.00529 0.00529 0.00457 D61 -2.01894 -0.00001 0.00000 0.00461 0.00457 -2.01437 D62 -1.96541 0.00022 0.00000 0.37328 0.37604 -1.58937 D63 2.20296 0.00014 0.00000 0.36413 0.36043 2.56339 D64 0.12253 0.00015 0.00000 0.37866 0.37652 0.49905 D65 1.96513 -0.00021 0.00000 -0.37077 -0.37354 1.59159 D66 -2.20331 -0.00014 0.00000 -0.36085 -0.35715 -2.56046 D67 -0.12281 -0.00014 0.00000 -0.37613 -0.37402 -0.49682 D68 -0.00027 0.00000 0.00000 0.00194 0.00195 0.00168 D69 -1.77096 0.00002 0.00000 -0.00269 -0.00291 -1.77386 D70 1.93986 -0.00019 0.00000 -0.03404 -0.03174 1.90812 D71 1.77147 -0.00002 0.00000 -0.00276 -0.00253 1.76894 D72 0.00078 0.00000 0.00000 -0.00740 -0.00738 -0.00660 D73 -2.57159 -0.00021 0.00000 -0.03874 -0.03621 -2.60780 D74 -1.94060 0.00019 0.00000 0.04024 0.03799 -1.90261 D75 2.57190 0.00021 0.00000 0.03561 0.03313 2.60503 D76 -0.00047 0.00001 0.00000 0.00426 0.00430 0.00383 D77 -2.05934 -0.00001 0.00000 -0.22062 -0.21719 -2.27653 D78 -0.07625 -0.00007 0.00000 -0.23861 -0.23491 -0.31116 D79 2.56634 0.00009 0.00000 -0.20495 -0.20350 2.36285 D80 2.05961 0.00001 0.00000 0.21841 0.21507 2.27467 D81 0.07699 0.00007 0.00000 0.23190 0.22829 0.30528 D82 -2.56676 -0.00009 0.00000 0.20893 0.20768 -2.35907 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684485 0.001800 NO RMS Displacement 0.100285 0.001200 NO Predicted change in Energy=-4.777438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823665 0.706142 1.539236 2 6 0 0.821912 -0.704457 1.539286 3 6 0 1.120562 -1.365325 0.362180 4 6 0 1.125484 1.367059 0.363500 5 1 0 0.374451 1.246064 2.368658 6 1 0 0.371546 -1.243412 2.368668 7 1 0 0.981498 -2.444360 0.314342 8 1 0 0.986836 2.446092 0.315069 9 6 0 2.111024 0.779191 -0.625390 10 1 0 1.915989 1.171801 -1.632591 11 1 0 3.115004 1.140360 -0.362802 12 6 0 2.110697 -0.779676 -0.623903 13 1 0 3.113152 -1.141023 -0.356084 14 1 0 1.919515 -1.173890 -1.631183 15 6 0 -2.608955 -0.001705 0.130651 16 6 0 -0.727135 0.691379 -0.820739 17 6 0 -0.724516 -0.691550 -0.820354 18 1 0 -3.385546 -0.000934 -0.659628 19 1 0 -0.416357 1.350082 -1.620512 20 1 0 -0.415881 -1.347407 -1.623514 21 1 0 -3.069775 -0.002147 1.120552 22 8 0 -1.764352 1.131551 -0.001839 23 8 0 -1.764398 -1.134081 -0.004243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410600 0.000000 3 C 2.400955 1.382577 0.000000 4 C 1.382122 2.401209 2.732389 0.000000 5 H 1.086853 2.166243 3.376683 2.144609 0.000000 6 H 2.166363 1.086819 2.145200 3.376933 2.489477 7 H 3.383923 2.133827 1.089010 3.814454 4.267077 8 H 2.133691 3.384061 3.814054 1.088982 2.456076 9 C 2.519571 2.923841 2.560324 1.514854 3.492561 10 H 3.386813 3.844237 3.323978 2.155784 4.288572 11 H 3.009407 3.504221 3.283574 2.130047 3.870747 12 C 2.922888 2.519129 1.515161 2.560094 4.009189 13 H 3.499430 3.005462 2.129937 3.280107 4.541243 14 H 3.845382 3.387769 2.156031 3.326510 4.923630 15 C 3.777306 3.774780 3.977734 3.984190 3.932724 16 C 2.823948 3.149226 3.007210 2.300253 3.419564 17 C 3.149298 2.821260 2.292743 3.010296 3.889971 18 H 4.801293 4.799257 4.817744 4.823648 4.986291 19 H 3.454899 3.967211 3.696840 2.512741 4.068129 20 H 3.969449 3.456707 2.510768 3.700319 4.825780 21 H 3.979428 3.976657 4.471276 4.477505 3.870206 22 O 3.041992 3.526294 3.832705 2.922343 3.194815 23 O 3.530838 3.042377 2.917316 3.839577 3.983770 6 7 8 9 10 6 H 0.000000 7 H 2.456537 0.000000 8 H 4.267117 4.890455 0.000000 9 C 4.010123 3.542627 2.219645 0.000000 10 H 4.922259 4.211941 2.506097 1.098469 0.000000 11 H 4.546412 4.226179 2.587189 1.098805 1.746708 12 C 3.492160 2.219587 3.542642 1.558868 2.205363 13 H 3.866674 2.586911 4.223631 2.182660 2.900315 14 H 4.289505 2.505801 4.214506 2.205180 2.345694 15 C 3.928606 4.346454 4.353784 4.843511 4.996125 16 C 3.888808 3.747091 2.703105 2.846228 2.806424 17 C 3.416982 2.696361 3.750028 3.200215 3.332278 18 H 4.982977 5.098041 5.104478 5.551760 5.516180 19 H 4.822920 4.482794 2.629955 2.775579 2.339181 20 H 4.070427 2.628927 4.485126 3.450205 3.432800 21 H 3.865387 4.798665 4.806118 5.522634 5.815136 22 O 3.977663 4.519601 3.065531 3.941004 4.025653 23 O 3.194514 3.059129 4.526465 4.366386 4.638304 11 12 13 14 15 11 H 0.000000 12 C 2.182509 0.000000 13 H 2.281394 1.098734 0.000000 14 H 2.897195 1.098439 1.746919 0.000000 15 C 5.857604 4.842490 5.854697 4.998512 0.000000 16 C 3.895295 3.202504 4.280351 3.337784 2.219630 17 C 4.278688 2.843377 3.891693 2.807312 2.220677 18 H 6.606649 5.551252 6.604924 5.519368 1.107987 19 H 3.754508 3.451825 4.501313 3.439018 3.114705 20 H 4.499503 2.775812 3.755402 2.341846 3.114095 21 H 6.461978 5.521319 6.458025 5.817048 1.091906 22 O 4.892697 4.365289 5.392599 4.641195 1.419569 23 O 5.395388 3.940297 4.890229 4.027374 1.419066 16 17 18 19 20 16 C 0.000000 17 C 1.382932 0.000000 18 H 2.751800 2.753881 0.000000 19 H 1.081716 2.214379 3.400680 0.000000 20 H 2.213137 1.081883 3.400144 2.697491 0.000000 21 H 3.120505 3.121319 1.807969 4.047541 4.047565 22 O 1.392899 2.252759 2.084101 2.117770 3.254756 23 O 2.252751 1.393996 2.083668 3.255857 2.118029 21 22 23 21 H 0.000000 22 O 2.061349 0.000000 23 O 2.061661 2.265633 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836845 -0.708711 1.461222 2 6 0 -0.833699 0.701881 1.464438 3 6 0 -1.106264 1.365641 0.282639 4 6 0 -1.113914 -1.366733 0.277794 5 1 0 -0.406140 -1.250919 2.298930 6 1 0 -0.400775 1.238547 2.304523 7 1 0 -0.965135 2.444634 0.240201 8 1 0 -0.975321 -2.445800 0.229969 9 6 0 -2.077336 -0.775674 -0.730794 10 1 0 -1.861033 -1.166275 -1.734427 11 1 0 -3.087098 -1.136380 -0.490698 12 6 0 -2.075501 0.783184 -0.725843 13 1 0 -3.083137 1.144980 -0.478883 14 1 0 -1.862271 1.179410 -1.727894 15 6 0 2.626027 -0.001330 0.128490 16 6 0 0.764458 -0.690373 -0.864756 17 6 0 0.763198 0.692554 -0.861361 18 1 0 3.419463 -0.001170 -0.644874 19 1 0 0.470334 -1.346997 -1.672498 20 1 0 0.472588 1.350491 -1.669528 21 1 0 3.065411 -0.003538 1.128088 22 8 0 1.783354 -1.133416 -0.024678 23 8 0 1.785691 1.132214 -0.022057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696306 0.9967729 0.9246103 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 649.6397120183 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001278 0.000908 0.000508 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489947451 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260034 0.000125283 0.000430465 2 6 0.000223591 -0.000169806 0.000265724 3 6 0.000020607 -0.000196801 -0.000158104 4 6 -0.000124800 0.000255702 -0.000317816 5 1 -0.000127441 -0.000007770 -0.000038111 6 1 -0.000148158 0.000011230 -0.000043336 7 1 0.000085190 0.000025196 -0.000104449 8 1 0.000146790 -0.000011247 -0.000070811 9 6 -0.000133541 -0.000450225 0.000001606 10 1 -0.000032820 -0.000122019 0.000095468 11 1 -0.000114764 -0.000010376 0.000083260 12 6 -0.000264048 0.000430767 -0.000001327 13 1 -0.000100165 0.000013873 0.000089086 14 1 -0.000024567 0.000120622 0.000088992 15 6 0.001613517 0.000090558 0.003248724 16 6 0.002886461 0.001527420 -0.000468492 17 6 0.002314550 -0.001543857 -0.000620842 18 1 0.002255320 0.000032224 0.000284193 19 1 -0.000069108 0.000006101 -0.000083482 20 1 -0.000015270 -0.000030985 -0.000026201 21 1 0.000703365 -0.000043364 0.000668005 22 8 -0.004896361 0.001873425 -0.001676741 23 8 -0.004458383 -0.001925952 -0.001645811 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896361 RMS 0.001180796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002478479 RMS 0.000552876 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25516 0.25889 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39041 Eigenvalues --- 0.41435 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D82 1 -0.56208 -0.56166 0.17499 -0.17482 0.15543 D79 R21 D6 D12 D17 1 -0.15513 0.12354 -0.11776 0.11776 -0.11201 RFO step: Lambda0=9.558707367D-06 Lambda=-1.68795874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528263 RMS(Int)= 0.00369976 Iteration 2 RMS(Cart)= 0.00444791 RMS(Int)= 0.00122783 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R2 2.61183 0.00048 0.00000 0.00129 0.00112 2.61295 R3 2.05386 0.00002 0.00000 0.00044 0.00044 2.05429 R4 2.61269 0.00037 0.00000 0.00048 0.00031 2.61300 R5 2.05379 0.00002 0.00000 0.00049 0.00049 2.05429 R6 2.05793 -0.00003 0.00000 -0.00022 -0.00022 2.05771 R7 2.86324 -0.00022 0.00000 -0.00146 -0.00117 2.86207 R8 4.33266 -0.00021 0.00000 0.01843 0.01832 4.35098 R9 2.05788 -0.00003 0.00000 -0.00016 -0.00016 2.05771 R10 2.86266 -0.00018 0.00000 -0.00091 -0.00063 2.86203 R11 4.34685 -0.00020 0.00000 0.00709 0.00697 4.35382 R12 2.07581 -0.00013 0.00000 -0.00034 -0.00034 2.07547 R13 2.07644 -0.00009 0.00000 -0.00015 -0.00015 2.07629 R14 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R15 2.07631 -0.00007 0.00000 -0.00001 -0.00001 2.07630 R16 2.07575 -0.00012 0.00000 -0.00032 -0.00032 2.07542 R17 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R18 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R19 2.68260 -0.00051 0.00000 0.00230 0.00212 2.68471 R20 2.68165 -0.00038 0.00000 0.00337 0.00324 2.68489 R21 2.61336 0.00203 0.00000 0.00145 0.00125 2.61462 R22 2.04415 0.00005 0.00000 -0.00067 -0.00067 2.04347 R23 2.63220 0.00248 0.00000 0.00200 0.00202 2.63422 R24 2.04446 0.00003 0.00000 -0.00093 -0.00093 2.04353 R25 2.63427 0.00223 0.00000 -0.00011 -0.00001 2.63426 A1 2.06973 -0.00001 0.00000 -0.00076 -0.00055 2.06918 A2 2.09005 0.00002 0.00000 0.00019 0.00005 2.09010 A3 2.09658 -0.00001 0.00000 0.00003 -0.00007 2.09651 A4 2.06883 0.00003 0.00000 -0.00002 0.00019 2.06902 A5 2.09029 -0.00001 0.00000 -0.00006 -0.00020 2.09009 A6 2.09692 -0.00002 0.00000 -0.00018 -0.00028 2.09665 A7 2.07537 0.00012 0.00000 0.00245 0.00221 2.07758 A8 2.10655 -0.00024 0.00000 -0.00087 -0.00097 2.10558 A9 1.69594 0.00019 0.00000 0.00303 0.00331 1.69925 A10 2.02400 0.00012 0.00000 -0.00085 -0.00050 2.02350 A11 1.73732 -0.00008 0.00000 -0.00151 -0.00143 1.73590 A12 1.64750 -0.00013 0.00000 -0.00351 -0.00392 1.64358 A13 2.07585 0.00012 0.00000 0.00205 0.00181 2.07765 A14 2.10809 -0.00026 0.00000 -0.00179 -0.00189 2.10621 A15 1.69271 0.00018 0.00000 0.00554 0.00581 1.69852 A16 2.02453 0.00013 0.00000 -0.00145 -0.00108 2.02344 A17 1.73718 -0.00004 0.00000 -0.00099 -0.00090 1.73628 A18 1.64477 -0.00013 0.00000 -0.00196 -0.00237 1.64240 A19 1.92234 -0.00004 0.00000 0.00038 0.00041 1.92275 A20 1.88692 -0.00014 0.00000 -0.00122 -0.00118 1.88573 A21 1.96851 0.00024 0.00000 0.00112 0.00101 1.96952 A22 1.83783 0.00008 0.00000 0.00037 0.00036 1.83819 A23 1.93719 -0.00009 0.00000 -0.00062 -0.00054 1.93666 A24 1.90568 -0.00007 0.00000 -0.00011 -0.00014 1.90554 A25 1.96848 0.00027 0.00000 0.00117 0.00108 1.96956 A26 1.88648 -0.00015 0.00000 -0.00114 -0.00110 1.88538 A27 1.92234 -0.00004 0.00000 0.00063 0.00066 1.92299 A28 1.90595 -0.00008 0.00000 -0.00041 -0.00044 1.90551 A29 1.93697 -0.00010 0.00000 -0.00047 -0.00039 1.93659 A30 1.83827 0.00009 0.00000 0.00010 0.00009 1.83836 A31 1.92924 0.00119 0.00000 0.00283 0.00268 1.93192 A32 1.92825 -0.00165 0.00000 -0.01564 -0.01399 1.91427 A33 1.92826 -0.00162 0.00000 -0.01548 -0.01383 1.91443 A34 1.91350 -0.00010 0.00000 -0.00046 0.00115 1.91464 A35 1.91455 -0.00015 0.00000 -0.00171 -0.00011 1.91444 A36 1.84841 0.00236 0.00000 0.03149 0.02480 1.87321 A37 1.86719 -0.00010 0.00000 0.00065 0.00075 1.86794 A38 1.54117 0.00031 0.00000 0.00441 0.00421 1.54539 A39 1.77648 0.00028 0.00000 0.01017 0.01151 1.78799 A40 2.22510 -0.00022 0.00000 -0.00435 -0.00386 2.22124 A41 1.89363 -0.00012 0.00000 0.01014 0.00787 1.90150 A42 2.04449 0.00010 0.00000 -0.01428 -0.01311 2.03139 A43 1.87082 -0.00013 0.00000 -0.00239 -0.00232 1.86850 A44 1.54596 0.00030 0.00000 0.00067 0.00045 1.54641 A45 1.77733 0.00021 0.00000 0.00852 0.00993 1.78726 A46 2.22251 -0.00021 0.00000 -0.00226 -0.00175 2.22076 A47 1.89252 -0.00005 0.00000 0.01124 0.00904 1.90156 A48 2.04315 0.00007 0.00000 -0.01307 -0.01189 2.03126 A49 1.81898 -0.00056 0.00000 0.03789 0.02947 1.84845 A50 1.81965 -0.00055 0.00000 0.03698 0.02872 1.84837 D1 -0.00151 0.00002 0.00000 0.00161 0.00161 0.00011 D2 -2.89537 0.00002 0.00000 0.00282 0.00294 -2.89243 D3 2.89373 -0.00001 0.00000 -0.00082 -0.00095 2.89278 D4 -0.00014 0.00000 0.00000 0.00038 0.00038 0.00024 D5 2.98607 0.00010 0.00000 0.00114 0.00099 2.98706 D6 -0.57724 0.00009 0.00000 -0.00235 -0.00237 -0.57961 D7 1.15391 0.00000 0.00000 -0.00161 -0.00198 1.15193 D8 0.09178 0.00011 0.00000 0.00356 0.00354 0.09533 D9 2.81166 0.00011 0.00000 0.00007 0.00018 2.81184 D10 -1.74038 0.00001 0.00000 0.00081 0.00057 -1.73981 D11 -2.98860 -0.00009 0.00000 0.00083 0.00099 -2.98762 D12 0.58160 -0.00011 0.00000 -0.00089 -0.00087 0.58073 D13 -1.15445 -0.00003 0.00000 0.00158 0.00194 -1.15251 D14 -0.09571 -0.00009 0.00000 -0.00036 -0.00033 -0.09604 D15 -2.80868 -0.00012 0.00000 -0.00208 -0.00219 -2.81087 D16 1.73845 -0.00003 0.00000 0.00039 0.00062 1.73906 D17 -0.55245 0.00004 0.00000 0.00064 0.00071 -0.55174 D18 1.55644 0.00000 0.00000 0.00009 0.00008 1.55652 D19 -2.72698 0.00000 0.00000 -0.00008 -0.00007 -2.72706 D20 3.00576 0.00001 0.00000 -0.00181 -0.00173 3.00403 D21 -1.16854 -0.00003 0.00000 -0.00236 -0.00236 -1.17089 D22 0.83123 -0.00003 0.00000 -0.00253 -0.00252 0.82871 D23 1.21074 0.00014 0.00000 0.00187 0.00200 1.21274 D24 -2.96355 0.00010 0.00000 0.00132 0.00137 -2.96218 D25 -0.96379 0.00010 0.00000 0.00115 0.00121 -0.96257 D26 0.99633 -0.00004 0.00000 -0.00040 -0.00079 0.99554 D27 -3.03782 -0.00019 0.00000 -0.00309 -0.00299 -3.04081 D28 -0.98926 -0.00003 0.00000 -0.01565 -0.01427 -1.00353 D29 3.10839 0.00012 0.00000 0.00260 0.00206 3.11046 D30 -0.92576 -0.00003 0.00000 -0.00009 -0.00014 -0.92589 D31 1.12281 0.00013 0.00000 -0.01265 -0.01142 1.11139 D32 -1.12801 0.00020 0.00000 0.00066 0.00042 -1.12759 D33 1.12103 0.00006 0.00000 -0.00203 -0.00178 1.11925 D34 -3.11359 0.00021 0.00000 -0.01459 -0.01306 -3.12665 D35 2.71988 0.00000 0.00000 0.00315 0.00313 2.72302 D36 -1.56382 0.00000 0.00000 0.00312 0.00312 -1.56069 D37 0.54504 -0.00002 0.00000 0.00285 0.00277 0.54782 D38 -0.83164 0.00000 0.00000 0.00057 0.00055 -0.83110 D39 1.16784 0.00000 0.00000 0.00054 0.00054 1.16838 D40 -3.00648 -0.00003 0.00000 0.00027 0.00019 -3.00630 D41 0.96190 -0.00008 0.00000 -0.00183 -0.00189 0.96001 D42 2.96138 -0.00009 0.00000 -0.00186 -0.00190 2.95948 D43 -1.21294 -0.00011 0.00000 -0.00213 -0.00225 -1.21519 D44 -0.99922 0.00006 0.00000 0.00195 0.00234 -0.99688 D45 3.03473 0.00020 0.00000 0.00483 0.00473 3.03946 D46 0.98591 0.00001 0.00000 0.01773 0.01632 1.00223 D47 -3.11087 -0.00011 0.00000 -0.00144 -0.00090 -3.11177 D48 0.92308 0.00003 0.00000 0.00143 0.00150 0.92457 D49 -1.12574 -0.00016 0.00000 0.01434 0.01308 -1.11267 D50 1.12563 -0.00020 0.00000 0.00066 0.00090 1.12653 D51 -1.12361 -0.00006 0.00000 0.00353 0.00330 -1.12031 D52 3.11076 -0.00025 0.00000 0.01644 0.01488 3.12564 D53 0.00419 -0.00001 0.00000 -0.00172 -0.00172 0.00247 D54 -2.09355 0.00006 0.00000 -0.00077 -0.00072 -2.09427 D55 2.17069 0.00006 0.00000 -0.00038 -0.00035 2.17034 D56 -2.16250 -0.00006 0.00000 -0.00258 -0.00261 -2.16512 D57 2.02294 0.00001 0.00000 -0.00163 -0.00161 2.02133 D58 0.00400 0.00001 0.00000 -0.00124 -0.00124 0.00276 D59 2.10231 -0.00007 0.00000 -0.00261 -0.00266 2.09965 D60 0.00457 0.00000 0.00000 -0.00166 -0.00166 0.00291 D61 -2.01437 0.00000 0.00000 -0.00127 -0.00129 -2.01566 D62 -1.58937 -0.00001 0.00000 -0.19706 -0.19603 -1.78540 D63 2.56339 -0.00036 0.00000 -0.19006 -0.19105 2.37234 D64 0.49905 -0.00145 0.00000 -0.20539 -0.20569 0.29336 D65 1.59159 -0.00006 0.00000 0.19490 0.19387 1.78546 D66 -2.56046 0.00027 0.00000 0.18715 0.18815 -2.37231 D67 -0.49682 0.00139 0.00000 0.20334 0.20363 -0.29319 D68 0.00168 0.00000 0.00000 -0.00087 -0.00087 0.00081 D69 -1.77386 -0.00019 0.00000 0.00132 0.00130 -1.77256 D70 1.90812 0.00016 0.00000 0.01276 0.01347 1.92159 D71 1.76894 0.00023 0.00000 0.00358 0.00362 1.77256 D72 -0.00660 0.00004 0.00000 0.00578 0.00579 -0.00081 D73 -2.60780 0.00039 0.00000 0.01721 0.01796 -2.58984 D74 -1.90261 -0.00022 0.00000 -0.01724 -0.01792 -1.92053 D75 2.60503 -0.00041 0.00000 -0.01504 -0.01575 2.58928 D76 0.00383 -0.00007 0.00000 -0.00361 -0.00358 0.00026 D77 -2.27653 0.00141 0.00000 0.11890 0.11976 -2.15677 D78 -0.31116 0.00138 0.00000 0.12790 0.12884 -0.18232 D79 2.36285 0.00088 0.00000 0.11197 0.11224 2.47509 D80 2.27467 -0.00136 0.00000 -0.11719 -0.11802 2.15665 D81 0.30528 -0.00129 0.00000 -0.12249 -0.12338 0.18190 D82 -2.35907 -0.00089 0.00000 -0.11519 -0.11536 -2.47444 Item Value Threshold Converged? Maximum Force 0.002478 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.360854 0.001800 NO RMS Displacement 0.055202 0.001200 NO Predicted change in Energy=-1.110223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787372 0.706158 1.530050 2 6 0 0.786428 -0.705661 1.529986 3 6 0 1.108268 -1.366584 0.358843 4 6 0 1.109935 1.366940 0.359058 5 1 0 0.320962 1.245929 2.350331 6 1 0 0.319096 -1.244873 2.350106 7 1 0 0.970673 -2.445448 0.305874 8 1 0 0.973262 2.445926 0.306119 9 6 0 2.115588 0.778398 -0.608441 10 1 0 1.942369 1.170431 -1.619653 11 1 0 3.113388 1.139853 -0.323933 12 6 0 2.115996 -0.779063 -0.607147 13 1 0 3.113162 -1.139497 -0.319134 14 1 0 1.945772 -1.172783 -1.618186 15 6 0 -2.580869 -0.000454 0.174442 16 6 0 -0.717175 0.692118 -0.871569 17 6 0 -0.716754 -0.691477 -0.871911 18 1 0 -3.468337 -0.000286 -0.482202 19 1 0 -0.388865 1.347218 -1.666801 20 1 0 -0.388566 -1.345595 -1.668044 21 1 0 -2.878819 -0.001021 1.226890 22 8 0 -1.784485 1.144238 -0.097239 23 8 0 -1.783983 -1.144713 -0.098081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411819 0.000000 3 C 2.402282 1.382742 0.000000 4 C 1.382715 2.402375 2.733525 0.000000 5 H 1.087084 2.167562 3.378031 2.145294 0.000000 6 H 2.167555 1.087081 2.145398 3.378056 2.490802 7 H 3.385975 2.135241 1.088892 3.815302 4.269448 8 H 2.135265 3.386038 3.815264 1.088895 2.458513 9 C 2.518436 2.922664 2.559547 1.514521 3.491932 10 H 3.386768 3.843975 3.323645 2.155658 4.288990 11 H 3.005943 3.501096 3.281602 2.128819 3.867890 12 C 2.922111 2.518031 1.514542 2.559500 4.008667 13 H 3.497888 3.003523 2.128573 3.279496 4.540118 14 H 3.844958 3.387221 2.155834 3.325404 4.923342 15 C 3.698921 3.697771 3.938280 3.940289 3.835177 16 C 2.834013 3.159442 3.014035 2.303944 3.430025 17 C 3.159936 2.833526 2.302441 3.014823 3.900415 18 H 4.760177 4.759148 4.849685 4.851556 4.892350 19 H 3.466172 3.976817 3.702616 2.520098 4.080620 20 H 3.977477 3.466630 2.519767 3.703038 4.833917 21 H 3.746060 3.744653 4.302922 4.305184 3.613254 22 O 3.074806 3.560840 3.857494 2.938617 3.230146 23 O 3.562078 3.074148 2.936516 3.859033 4.017547 6 7 8 9 10 6 H 0.000000 7 H 2.458620 0.000000 8 H 4.269404 4.891374 0.000000 9 C 4.009240 3.541185 2.218552 0.000000 10 H 4.922163 4.210277 2.504926 1.098292 0.000000 11 H 4.543728 4.224010 2.585136 1.098726 1.746743 12 C 3.491586 2.218607 3.541249 1.557461 2.203597 13 H 3.865585 2.585808 4.222010 2.181095 2.897908 14 H 4.289360 2.504497 4.212336 2.203527 2.343216 15 C 3.833000 4.313783 4.316707 4.824544 5.004941 16 C 3.899356 3.752269 2.705618 2.846265 2.803852 17 C 3.429377 2.703887 3.753293 3.201892 3.331180 18 H 4.890360 5.128811 5.131589 5.639371 5.651559 19 H 4.832772 4.485990 2.637227 2.777763 2.338404 20 H 4.081232 2.636960 4.486371 3.450347 3.430158 21 H 3.610464 4.652106 4.655523 5.377735 5.720049 22 O 4.015271 4.543044 3.076079 3.950410 4.025901 23 O 3.229024 3.072983 4.545158 4.377839 4.643358 11 12 13 14 15 11 H 0.000000 12 C 2.181109 0.000000 13 H 2.279355 1.098728 0.000000 14 H 2.895980 1.098268 1.746839 0.000000 15 C 5.828656 4.824693 5.827781 5.007829 0.000000 16 C 3.895328 3.203303 4.281527 3.335652 2.246586 17 C 4.280659 2.846445 3.895452 2.806711 2.246618 18 H 6.681622 5.639760 6.681357 5.654891 1.103984 19 H 3.756604 3.452284 4.501572 3.435593 3.164060 20 H 4.499751 2.778361 3.758209 2.341256 3.163914 21 H 6.293901 5.377474 6.292071 5.722252 1.093810 22 O 4.903118 4.378681 5.408478 4.647224 1.420689 23 O 5.408742 3.950024 4.902135 4.027727 1.420783 16 17 18 19 20 16 C 0.000000 17 C 1.383595 0.000000 18 H 2.863551 2.863709 0.000000 19 H 1.081359 2.212609 3.564013 0.000000 20 H 2.212381 1.081390 3.563856 2.692813 0.000000 21 H 3.091387 3.091314 1.807907 4.048588 4.048442 22 O 1.393970 2.260535 2.072074 2.110090 3.258112 23 O 2.260599 1.393992 2.072272 3.258367 2.110054 21 22 23 21 H 0.000000 22 O 2.064582 0.000000 23 O 2.064521 2.288951 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817877 -0.706559 1.466866 2 6 0 -0.816703 0.705260 1.467323 3 6 0 -1.103815 1.366642 0.287444 4 6 0 -1.105930 -1.366882 0.286653 5 1 0 -0.375909 -1.246693 2.300334 6 1 0 -0.373633 1.244108 2.301035 7 1 0 -0.964545 2.445501 0.238926 8 1 0 -0.967934 -2.445872 0.237384 9 6 0 -2.082566 -0.777833 -0.709829 10 1 0 -1.879713 -1.169546 -1.715641 11 1 0 -3.088369 -1.139213 -0.454949 12 6 0 -2.082760 0.779627 -0.708004 13 1 0 -3.087915 1.140134 -0.449349 14 1 0 -1.882777 1.173667 -1.713455 15 6 0 2.588931 -0.000061 0.211263 16 6 0 0.756730 -0.691950 -0.889409 17 6 0 0.756544 0.691645 -0.889280 18 1 0 3.495348 -0.000156 -0.418967 19 1 0 0.451870 -1.346720 -1.694191 20 1 0 0.452044 1.346094 -1.694501 21 1 0 2.855765 0.000092 1.272027 22 8 0 1.800706 -1.144522 -0.084148 23 8 0 1.800600 1.144429 -0.084204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521504 0.9973215 0.9260042 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 648.8380921758 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000924 -0.001343 -0.000359 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577202 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000048658 -0.000083054 -0.000121714 2 6 -0.000069915 0.000089877 -0.000100708 3 6 -0.000020163 0.000081646 0.000107633 4 6 -0.000053277 -0.000093839 0.000101500 5 1 0.000012694 -0.000005439 0.000013030 6 1 0.000011334 0.000005886 0.000011229 7 1 -0.000031965 -0.000007529 0.000042287 8 1 -0.000029572 0.000007036 0.000048567 9 6 0.000031914 0.000071316 -0.000003505 10 1 0.000002316 0.000018503 -0.000018561 11 1 0.000008002 0.000006206 -0.000017575 12 6 0.000034816 -0.000068596 -0.000004684 13 1 0.000008649 -0.000006478 -0.000028198 14 1 -0.000007474 -0.000019365 -0.000018232 15 6 0.000268224 -0.000045928 -0.001212176 16 6 -0.000910975 -0.000326335 0.000342541 17 6 -0.000845559 0.000322537 0.000307281 18 1 -0.000594682 -0.000011971 0.000268305 19 1 0.000065887 0.000007134 0.000050054 20 1 0.000080708 -0.000010304 0.000059808 21 1 0.000221050 0.000012048 -0.000127907 22 8 0.000979032 -0.000106495 0.000151899 23 8 0.000887615 0.000163146 0.000149124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212176 RMS 0.000293846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925269 RMS 0.000148328 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 0.00190 0.00409 0.00435 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28658 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41527 0.41591 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56211 0.56165 0.17446 -0.17445 -0.15641 D79 R21 D12 D6 D17 1 0.15626 -0.12390 -0.11769 0.11762 0.11200 RFO step: Lambda0=5.440922166D-07 Lambda=-1.93761239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261954 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R2 2.61295 -0.00011 0.00000 0.00034 0.00034 2.61329 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61300 -0.00009 0.00000 -0.00014 -0.00014 2.61287 R5 2.05429 0.00000 0.00000 0.00003 0.00003 2.05432 R6 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R7 2.86207 0.00002 0.00000 0.00002 0.00002 2.86209 R8 4.35098 -0.00004 0.00000 0.00201 0.00201 4.35299 R9 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R10 2.86203 0.00002 0.00000 0.00040 0.00040 2.86243 R11 4.35382 -0.00004 0.00000 -0.00840 -0.00840 4.34542 R12 2.07547 0.00002 0.00000 0.00004 0.00004 2.07551 R13 2.07629 0.00001 0.00000 -0.00004 -0.00004 2.07625 R14 2.94318 0.00002 0.00000 0.00036 0.00036 2.94353 R15 2.07630 0.00000 0.00000 0.00002 0.00002 2.07632 R16 2.07542 0.00002 0.00000 0.00015 0.00015 2.07558 R17 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R18 2.06700 -0.00018 0.00000 -0.00044 -0.00044 2.06657 R19 2.68471 -0.00012 0.00000 -0.00041 -0.00041 2.68431 R20 2.68489 -0.00017 0.00000 -0.00019 -0.00019 2.68470 R21 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R22 2.04347 -0.00001 0.00000 0.00014 0.00014 2.04361 R23 2.63422 -0.00093 0.00000 -0.00215 -0.00215 2.63207 R24 2.04353 -0.00001 0.00000 -0.00009 -0.00009 2.04344 R25 2.63426 -0.00088 0.00000 -0.00327 -0.00327 2.63100 A1 2.06918 0.00001 0.00000 -0.00053 -0.00053 2.06865 A2 2.09010 -0.00001 0.00000 0.00026 0.00026 2.09037 A3 2.09651 0.00001 0.00000 0.00039 0.00039 2.09690 A4 2.06902 0.00000 0.00000 0.00015 0.00015 2.06917 A5 2.09009 -0.00001 0.00000 0.00014 0.00014 2.09023 A6 2.09665 0.00001 0.00000 0.00000 0.00000 2.09665 A7 2.07758 -0.00002 0.00000 -0.00041 -0.00041 2.07717 A8 2.10558 0.00006 0.00000 0.00093 0.00093 2.10651 A9 1.69925 -0.00006 0.00000 -0.00111 -0.00111 1.69814 A10 2.02350 -0.00002 0.00000 0.00027 0.00027 2.02377 A11 1.73590 0.00001 0.00000 0.00009 0.00009 1.73599 A12 1.64358 0.00004 0.00000 -0.00082 -0.00082 1.64277 A13 2.07765 -0.00002 0.00000 -0.00069 -0.00069 2.07697 A14 2.10621 0.00005 0.00000 -0.00086 -0.00086 2.10534 A15 1.69852 -0.00006 0.00000 0.00147 0.00147 1.69999 A16 2.02344 -0.00002 0.00000 0.00013 0.00013 2.02357 A17 1.73628 0.00001 0.00000 -0.00032 -0.00032 1.73596 A18 1.64240 0.00004 0.00000 0.00226 0.00226 1.64467 A19 1.92275 0.00001 0.00000 0.00013 0.00013 1.92288 A20 1.88573 0.00003 0.00000 -0.00005 -0.00004 1.88569 A21 1.96952 -0.00005 0.00000 -0.00033 -0.00034 1.96918 A22 1.83819 -0.00002 0.00000 0.00021 0.00021 1.83840 A23 1.93666 0.00002 0.00000 -0.00001 -0.00001 1.93665 A24 1.90554 0.00001 0.00000 0.00008 0.00008 1.90562 A25 1.96956 -0.00005 0.00000 -0.00042 -0.00042 1.96913 A26 1.88538 0.00003 0.00000 0.00080 0.00080 1.88618 A27 1.92299 0.00001 0.00000 -0.00026 -0.00026 1.92274 A28 1.90551 0.00001 0.00000 -0.00003 -0.00002 1.90549 A29 1.93659 0.00002 0.00000 0.00021 0.00021 1.93680 A30 1.83836 -0.00002 0.00000 -0.00028 -0.00028 1.83808 A31 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A32 1.91427 0.00037 0.00000 0.00377 0.00376 1.91803 A33 1.91443 0.00035 0.00000 0.00362 0.00362 1.91805 A34 1.91464 -0.00028 0.00000 -0.00235 -0.00235 1.91229 A35 1.91444 -0.00026 0.00000 -0.00268 -0.00268 1.91176 A36 1.87321 0.00001 0.00000 0.00000 -0.00001 1.87320 A37 1.86794 0.00001 0.00000 0.00134 0.00134 1.86928 A38 1.54539 0.00000 0.00000 0.00138 0.00138 1.54677 A39 1.78799 -0.00024 0.00000 -0.00167 -0.00167 1.78633 A40 2.22124 0.00001 0.00000 -0.00119 -0.00119 2.22005 A41 1.90150 0.00015 0.00000 0.00010 0.00010 1.90160 A42 2.03139 -0.00005 0.00000 0.00037 0.00037 2.03176 A43 1.86850 0.00001 0.00000 -0.00115 -0.00115 1.86735 A44 1.54641 0.00000 0.00000 -0.00244 -0.00243 1.54398 A45 1.78726 -0.00023 0.00000 -0.00112 -0.00112 1.78613 A46 2.22076 0.00001 0.00000 0.00076 0.00076 2.22152 A47 1.90156 0.00013 0.00000 0.00057 0.00057 1.90213 A48 2.03126 -0.00004 0.00000 0.00127 0.00126 2.03252 A49 1.84845 -0.00021 0.00000 -0.00068 -0.00068 1.84777 A50 1.84837 -0.00019 0.00000 -0.00081 -0.00081 1.84757 D1 0.00011 0.00000 0.00000 0.00045 0.00045 0.00055 D2 -2.89243 -0.00001 0.00000 -0.00085 -0.00085 -2.89328 D3 2.89278 0.00001 0.00000 0.00107 0.00107 2.89385 D4 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00002 D5 2.98706 -0.00001 0.00000 0.00069 0.00069 2.98775 D6 -0.57961 0.00000 0.00000 -0.00304 -0.00304 -0.58264 D7 1.15193 0.00003 0.00000 0.00037 0.00037 1.15230 D8 0.09533 -0.00002 0.00000 0.00009 0.00009 0.09542 D9 2.81184 -0.00001 0.00000 -0.00364 -0.00364 2.80820 D10 -1.73981 0.00002 0.00000 -0.00024 -0.00024 -1.74004 D11 -2.98762 0.00001 0.00000 0.00138 0.00137 -2.98624 D12 0.58073 0.00000 0.00000 -0.00076 -0.00076 0.57997 D13 -1.15251 -0.00002 0.00000 0.00069 0.00069 -1.15183 D14 -0.09604 0.00002 0.00000 0.00269 0.00269 -0.09335 D15 -2.81087 0.00001 0.00000 0.00056 0.00056 -2.81031 D16 1.73906 -0.00001 0.00000 0.00201 0.00201 1.74107 D17 -0.55174 0.00002 0.00000 0.00398 0.00398 -0.54776 D18 1.55652 0.00002 0.00000 0.00423 0.00423 1.56075 D19 -2.72706 0.00002 0.00000 0.00421 0.00421 -2.72285 D20 3.00403 0.00000 0.00000 0.00207 0.00207 3.00610 D21 -1.17089 0.00001 0.00000 0.00232 0.00232 -1.16857 D22 0.82871 0.00001 0.00000 0.00230 0.00230 0.83101 D23 1.21274 -0.00002 0.00000 0.00234 0.00234 1.21508 D24 -2.96218 -0.00002 0.00000 0.00259 0.00259 -2.95959 D25 -0.96257 -0.00002 0.00000 0.00257 0.00257 -0.96000 D26 0.99554 0.00002 0.00000 0.00200 0.00200 0.99753 D27 -3.04081 0.00003 0.00000 0.00165 0.00165 -3.03916 D28 -1.00353 -0.00003 0.00000 0.00229 0.00229 -1.00123 D29 3.11046 -0.00002 0.00000 0.00129 0.00128 3.11174 D30 -0.92589 -0.00001 0.00000 0.00094 0.00094 -0.92495 D31 1.11139 -0.00007 0.00000 0.00158 0.00158 1.11297 D32 -1.12759 -0.00004 0.00000 0.00139 0.00139 -1.12620 D33 1.11925 -0.00002 0.00000 0.00105 0.00105 1.12030 D34 -3.12665 -0.00008 0.00000 0.00169 0.00169 -3.12496 D35 2.72302 -0.00001 0.00000 0.00588 0.00588 2.72890 D36 -1.56069 -0.00002 0.00000 0.00617 0.00617 -1.55452 D37 0.54782 -0.00001 0.00000 0.00603 0.00603 0.55385 D38 -0.83110 -0.00001 0.00000 0.00208 0.00208 -0.82901 D39 1.16838 -0.00001 0.00000 0.00238 0.00238 1.17076 D40 -3.00630 -0.00001 0.00000 0.00224 0.00224 -3.00406 D41 0.96001 0.00002 0.00000 0.00291 0.00291 0.96292 D42 2.95948 0.00002 0.00000 0.00320 0.00320 2.96269 D43 -1.21519 0.00002 0.00000 0.00306 0.00306 -1.21213 D44 -0.99688 -0.00002 0.00000 0.00181 0.00181 -0.99507 D45 3.03946 -0.00003 0.00000 0.00228 0.00228 3.04174 D46 1.00223 0.00004 0.00000 0.00171 0.00171 1.00394 D47 -3.11177 0.00002 0.00000 0.00221 0.00221 -3.10957 D48 0.92457 0.00001 0.00000 0.00268 0.00267 0.92725 D49 -1.11267 0.00008 0.00000 0.00210 0.00210 -1.11056 D50 1.12653 0.00003 0.00000 0.00162 0.00162 1.12815 D51 -1.12031 0.00002 0.00000 0.00209 0.00209 -1.11822 D52 3.12564 0.00009 0.00000 0.00152 0.00152 3.12716 D53 0.00247 0.00000 0.00000 -0.00611 -0.00611 -0.00365 D54 -2.09427 -0.00001 0.00000 -0.00684 -0.00684 -2.10111 D55 2.17034 -0.00001 0.00000 -0.00660 -0.00660 2.16374 D56 -2.16512 0.00001 0.00000 -0.00603 -0.00603 -2.17115 D57 2.02133 0.00000 0.00000 -0.00676 -0.00675 2.01458 D58 0.00276 0.00000 0.00000 -0.00652 -0.00652 -0.00376 D59 2.09965 0.00001 0.00000 -0.00633 -0.00633 2.09332 D60 0.00291 0.00000 0.00000 -0.00706 -0.00706 -0.00414 D61 -2.01566 0.00000 0.00000 -0.00682 -0.00682 -2.02249 D62 -1.78540 -0.00033 0.00000 -0.00493 -0.00494 -1.79034 D63 2.37234 -0.00015 0.00000 -0.00302 -0.00302 2.36932 D64 0.29336 0.00031 0.00000 0.00151 0.00151 0.29486 D65 1.78546 0.00035 0.00000 0.00348 0.00348 1.78894 D66 -2.37231 0.00016 0.00000 0.00126 0.00126 -2.37105 D67 -0.29319 -0.00030 0.00000 -0.00305 -0.00306 -0.29625 D68 0.00081 0.00000 0.00000 -0.00224 -0.00224 -0.00143 D69 -1.77256 -0.00001 0.00000 0.00163 0.00163 -1.77093 D70 1.92159 -0.00020 0.00000 -0.00382 -0.00382 1.91777 D71 1.77256 0.00002 0.00000 0.00018 0.00018 1.77274 D72 -0.00081 0.00000 0.00000 0.00405 0.00405 0.00324 D73 -2.58984 -0.00019 0.00000 -0.00140 -0.00140 -2.59125 D74 -1.92053 0.00021 0.00000 -0.00101 -0.00101 -1.92154 D75 2.58928 0.00020 0.00000 0.00286 0.00286 2.59215 D76 0.00026 0.00001 0.00000 -0.00259 -0.00259 -0.00234 D77 -2.15677 -0.00015 0.00000 -0.00014 -0.00014 -2.15691 D78 -0.18232 -0.00020 0.00000 0.00062 0.00062 -0.18170 D79 2.47509 -0.00002 0.00000 -0.00097 -0.00097 2.47412 D80 2.15665 0.00015 0.00000 0.00185 0.00185 2.15850 D81 0.18190 0.00019 0.00000 0.00345 0.00345 0.18535 D82 -2.47444 0.00001 0.00000 -0.00119 -0.00119 -2.47563 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011845 0.001800 NO RMS Displacement 0.002619 0.001200 NO Predicted change in Energy=-9.426046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784600 0.705480 1.529312 2 6 0 0.785878 -0.705956 1.529600 3 6 0 1.109072 -1.366815 0.358881 4 6 0 1.106094 1.365921 0.357622 5 1 0 0.318035 1.244969 2.349689 6 1 0 0.320234 -1.245835 2.350263 7 1 0 0.971771 -2.445764 0.306284 8 1 0 0.968225 2.444796 0.304805 9 6 0 2.115668 0.778893 -0.607040 10 1 0 1.946672 1.172711 -1.618295 11 1 0 3.112371 1.139450 -0.317665 12 6 0 2.115302 -0.778756 -0.608362 13 1 0 3.113098 -1.140146 -0.323712 14 1 0 1.942317 -1.170938 -1.619618 15 6 0 -2.578826 0.001321 0.173428 16 6 0 -0.715977 0.691286 -0.872260 17 6 0 -0.717515 -0.692095 -0.871753 18 1 0 -3.470517 0.000591 -0.478315 19 1 0 -0.387236 1.344453 -1.669001 20 1 0 -0.388048 -1.347788 -1.665992 21 1 0 -2.872956 0.002351 1.226711 22 8 0 -1.781868 1.145157 -0.099048 23 8 0 -1.781976 -1.143532 -0.096174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401998 1.382669 0.000000 4 C 1.382895 2.401822 2.732739 0.000000 5 H 1.087083 2.167378 3.377939 2.145693 0.000000 6 H 2.167308 1.087097 2.145344 3.377790 2.490804 7 H 3.385434 2.134945 1.088921 3.814397 4.269002 8 H 2.135031 3.385353 3.814596 1.088930 2.458431 9 C 2.518160 2.922046 2.559356 1.514733 3.491555 10 H 3.387645 3.845267 3.325656 2.155957 4.289822 11 H 3.003027 3.497211 3.279068 2.128956 3.864482 12 C 2.922904 2.518641 1.514553 2.559544 4.009450 13 H 3.501704 3.006533 2.129186 3.282173 4.544031 14 H 3.844088 3.386907 2.155719 3.323312 4.922428 15 C 3.694171 3.696035 3.937865 3.933789 3.830741 16 C 2.831869 3.158606 3.013685 2.299497 3.428805 17 C 3.158272 2.833175 2.303504 3.012034 3.899009 18 H 4.757463 4.758973 4.852147 4.848534 4.888682 19 H 3.465644 3.976357 3.701650 2.517477 4.081319 20 H 3.975044 3.464370 2.518301 3.700228 4.831835 21 H 3.736801 3.739052 4.299337 4.295053 3.603832 22 O 3.071097 3.559837 3.857103 2.932168 3.227363 23 O 3.556454 3.070585 2.935148 3.852822 4.012136 6 7 8 9 10 6 H 0.000000 7 H 2.458084 0.000000 8 H 4.269022 4.890561 0.000000 9 C 4.008584 3.541338 2.218855 0.000000 10 H 4.923831 4.212813 2.504770 1.098312 0.000000 11 H 4.539102 4.221995 2.586264 1.098707 1.746883 12 C 3.491975 2.218819 3.541320 1.557650 2.203774 13 H 3.867997 2.585888 4.224610 2.181250 2.895825 14 H 4.289139 2.505243 4.210201 2.203907 2.343653 15 C 3.833870 4.314234 4.309223 4.822036 5.006252 16 C 3.900106 3.752139 2.701262 2.845388 2.806784 17 C 3.430006 2.704961 3.750480 3.203250 3.336573 18 H 4.891239 5.131682 5.127363 5.641613 5.658565 19 H 4.833692 4.484907 2.635135 2.777075 2.340767 20 H 4.079505 2.635247 4.484107 3.451485 3.436002 21 H 3.607881 4.649986 4.644365 5.371409 5.717746 22 O 4.016815 4.543296 3.068415 3.947531 4.026274 23 O 3.227198 3.072605 4.538777 4.375882 4.645929 11 12 13 14 15 11 H 0.000000 12 C 2.181322 0.000000 13 H 2.279604 1.098739 0.000000 14 H 2.898621 1.098349 1.746726 0.000000 15 C 5.824623 4.822297 5.826500 5.002993 0.000000 16 C 3.894186 3.201063 4.279821 3.330608 2.244933 17 C 4.281309 2.846355 3.895472 2.804157 2.244484 18 H 6.682606 5.641424 6.683500 5.654540 1.104483 19 H 3.757045 3.449009 4.498374 3.428767 3.162533 20 H 4.500808 2.776533 3.755376 2.337525 3.162763 21 H 6.285081 5.372182 6.288240 5.715335 1.093580 22 O 4.899123 4.375932 5.406828 4.641766 1.420474 23 O 5.405156 3.947680 4.900361 4.023928 1.420685 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 2.867009 2.865942 0.000000 19 H 1.081431 2.211836 3.567958 0.000000 20 H 2.212549 1.081340 3.567957 2.692243 0.000000 21 H 3.087535 3.087350 1.806708 4.045391 4.045414 22 O 1.392832 2.259517 2.074948 2.109377 3.257734 23 O 2.259474 1.392263 2.075143 3.257170 2.109285 21 22 23 21 H 0.000000 22 O 2.062551 0.000000 23 O 2.062355 2.288692 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814089 -0.703511 1.468015 2 6 0 -0.816223 0.707922 1.465991 3 6 0 -1.105482 1.366704 0.285267 4 6 0 -1.100824 -1.366029 0.288502 5 1 0 -0.371361 -1.241389 2.302539 6 1 0 -0.375074 1.249410 2.299032 7 1 0 -0.967352 2.445656 0.234963 8 1 0 -0.960823 -2.444897 0.241474 9 6 0 -2.082144 -0.781194 -0.706181 10 1 0 -1.883446 -1.176513 -1.711432 11 1 0 -3.086658 -1.141934 -0.445460 12 6 0 -2.082676 0.776451 -0.710004 13 1 0 -3.088578 1.137648 -0.455202 14 1 0 -1.880463 1.167133 -1.716407 15 6 0 2.587082 0.000665 0.209815 16 6 0 0.755987 -0.692174 -0.888723 17 6 0 0.756677 0.691208 -0.890402 18 1 0 3.497428 0.000935 -0.415606 19 1 0 0.451050 -1.346823 -1.693671 20 1 0 0.450154 1.345420 -1.694981 21 1 0 2.850322 0.001505 1.271239 22 8 0 1.799111 -1.144121 -0.083978 23 8 0 1.797759 1.144570 -0.084792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528381 0.9986158 0.9271208 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 649.0796299226 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000889 -0.000180 -0.000348 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585643 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000011129 0.000030502 -0.000037002 2 6 0.000019126 -0.000008829 0.000032963 3 6 -0.000050573 -0.000032896 -0.000023880 4 6 0.000038783 -0.000006594 0.000049977 5 1 -0.000027978 -0.000004435 -0.000015958 6 1 -0.000012652 0.000000729 -0.000009928 7 1 0.000025579 -0.000005308 0.000022943 8 1 -0.000006219 -0.000001377 0.000003818 9 6 -0.000051407 0.000015734 -0.000009682 10 1 -0.000004283 -0.000003414 -0.000001494 11 1 0.000001172 0.000004204 -0.000003256 12 6 0.000020435 0.000001834 -0.000010328 13 1 -0.000007546 -0.000006175 0.000000664 14 1 -0.000002030 0.000005382 0.000004224 15 6 -0.000129364 -0.000028244 0.000117852 16 6 -0.000017900 -0.000023793 -0.000200488 17 6 0.000227503 0.000040877 -0.000089812 18 1 0.000018286 -0.000009543 -0.000029078 19 1 0.000026885 -0.000003133 0.000007039 20 1 0.000001132 0.000016543 -0.000025035 21 1 -0.000031102 0.000012740 0.000027972 22 8 0.000083337 -0.000042975 0.000102348 23 8 -0.000110056 0.000048169 0.000086139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227503 RMS 0.000053635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196298 RMS 0.000027806 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 --- -0.03890 -0.00075 0.00221 0.00406 0.00481 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02305 Eigenvalues --- 0.02370 0.02528 0.02851 0.03212 0.03493 Eigenvalues --- 0.03607 0.04080 0.04362 0.04644 0.05187 Eigenvalues --- 0.05189 0.05475 0.07192 0.07200 0.07503 Eigenvalues --- 0.07543 0.07946 0.08524 0.09180 0.09436 Eigenvalues --- 0.09587 0.10168 0.10658 0.10958 0.11805 Eigenvalues --- 0.11868 0.12630 0.14564 0.18601 0.18980 Eigenvalues --- 0.23123 0.25513 0.25799 0.25891 0.28658 Eigenvalues --- 0.29161 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31970 0.32757 0.33976 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37471 0.38792 0.39125 Eigenvalues --- 0.41529 0.41592 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56367 0.56161 0.17394 -0.17384 -0.15665 D79 R21 D12 D6 D69 1 0.15617 -0.12339 -0.11787 0.11657 0.11300 RFO step: Lambda0=1.418020302D-09 Lambda=-7.47260047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06153000 RMS(Int)= 0.00233278 Iteration 2 RMS(Cart)= 0.00288713 RMS(Int)= 0.00062858 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00062857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00057 0.00080 2.66803 R2 2.61329 -0.00003 0.00000 -0.00090 -0.00077 2.61252 R3 2.05429 0.00000 0.00000 -0.00017 -0.00017 2.05412 R4 2.61287 0.00001 0.00000 -0.00032 -0.00023 2.61264 R5 2.05432 0.00000 0.00000 -0.00034 -0.00034 2.05398 R6 2.05776 0.00000 0.00000 0.00041 0.00041 2.05818 R7 2.86209 0.00001 0.00000 -0.00101 -0.00106 2.86103 R8 4.35299 -0.00002 0.00000 0.02889 0.02882 4.38181 R9 2.05778 0.00000 0.00000 -0.00041 -0.00041 2.05736 R10 2.86243 -0.00002 0.00000 0.00017 0.00016 2.86259 R11 4.34542 -0.00003 0.00000 -0.04608 -0.04609 4.29933 R12 2.07551 0.00000 0.00000 -0.00184 -0.00184 2.07366 R13 2.07625 0.00000 0.00000 0.00043 0.00043 2.07668 R14 2.94353 0.00003 0.00000 0.00088 0.00078 2.94431 R15 2.07632 0.00000 0.00000 -0.00040 -0.00040 2.07591 R16 2.07558 -0.00001 0.00000 0.00131 0.00131 2.07689 R17 2.08717 0.00000 0.00000 0.00073 0.00073 2.08790 R18 2.06657 0.00003 0.00000 0.00111 0.00111 2.06768 R19 2.68431 0.00006 0.00000 -0.00074 -0.00040 2.68391 R20 2.68470 0.00002 0.00000 0.00048 0.00075 2.68545 R21 2.61421 -0.00007 0.00000 -0.00176 -0.00228 2.61193 R22 2.04361 0.00000 0.00000 0.00055 0.00055 2.04416 R23 2.63207 0.00008 0.00000 0.01267 0.01260 2.64467 R24 2.04344 0.00001 0.00000 -0.00032 -0.00032 2.04312 R25 2.63100 0.00020 0.00000 0.00748 0.00730 2.63830 A1 2.06865 0.00001 0.00000 -0.00344 -0.00417 2.06449 A2 2.09037 -0.00001 0.00000 -0.00008 0.00031 2.09067 A3 2.09690 -0.00001 0.00000 0.00308 0.00344 2.10034 A4 2.06917 -0.00001 0.00000 0.00389 0.00311 2.07228 A5 2.09023 0.00001 0.00000 -0.00075 -0.00036 2.08988 A6 2.09665 0.00000 0.00000 -0.00582 -0.00549 2.09116 A7 2.07717 -0.00001 0.00000 -0.00341 -0.00331 2.07385 A8 2.10651 0.00000 0.00000 0.01895 0.01752 2.12403 A9 1.69814 -0.00002 0.00000 -0.01938 -0.01883 1.67931 A10 2.02377 0.00001 0.00000 -0.00315 -0.00233 2.02144 A11 1.73599 0.00002 0.00000 0.01658 0.01681 1.75280 A12 1.64277 -0.00001 0.00000 -0.02627 -0.02678 1.61598 A13 2.07697 -0.00001 0.00000 -0.00013 -0.00007 2.07690 A14 2.10534 0.00001 0.00000 -0.01640 -0.01763 2.08771 A15 1.69999 -0.00001 0.00000 0.00865 0.00916 1.70915 A16 2.02357 0.00001 0.00000 0.00512 0.00587 2.02944 A17 1.73596 0.00000 0.00000 -0.01130 -0.01117 1.72479 A18 1.64467 -0.00001 0.00000 0.02973 0.02923 1.67390 A19 1.92288 0.00000 0.00000 0.00706 0.00834 1.93122 A20 1.88569 0.00000 0.00000 -0.01093 -0.00991 1.87578 A21 1.96918 0.00000 0.00000 0.00195 -0.00177 1.96741 A22 1.83840 0.00000 0.00000 0.00476 0.00421 1.84261 A23 1.93665 0.00000 0.00000 -0.00209 -0.00105 1.93561 A24 1.90562 0.00000 0.00000 -0.00094 0.00019 1.90581 A25 1.96913 -0.00001 0.00000 -0.00207 -0.00568 1.96345 A26 1.88618 0.00000 0.00000 0.01154 0.01267 1.89885 A27 1.92274 0.00000 0.00000 -0.00771 -0.00660 1.91614 A28 1.90549 0.00001 0.00000 0.00169 0.00291 1.90840 A29 1.93680 0.00000 0.00000 0.00123 0.00211 1.93891 A30 1.83808 0.00000 0.00000 -0.00440 -0.00493 1.83315 A31 1.92965 0.00000 0.00000 0.00314 0.00314 1.93279 A32 1.91803 0.00001 0.00000 -0.00082 -0.00075 1.91728 A33 1.91805 0.00000 0.00000 -0.00207 -0.00203 1.91602 A34 1.91229 0.00004 0.00000 0.00448 0.00445 1.91674 A35 1.91176 0.00005 0.00000 0.00315 0.00316 1.91492 A36 1.87320 -0.00010 0.00000 -0.00818 -0.00831 1.86490 A37 1.86928 0.00001 0.00000 0.00856 0.00736 1.87663 A38 1.54677 0.00000 0.00000 0.02399 0.02444 1.57121 A39 1.78633 -0.00005 0.00000 -0.03518 -0.03456 1.75176 A40 2.22005 0.00001 0.00000 -0.00113 -0.00154 2.21851 A41 1.90160 -0.00001 0.00000 -0.00194 -0.00185 1.89975 A42 2.03176 0.00003 0.00000 0.00197 0.00231 2.03407 A43 1.86735 0.00002 0.00000 -0.00677 -0.00793 1.85942 A44 1.54398 0.00002 0.00000 -0.01344 -0.01294 1.53104 A45 1.78613 -0.00002 0.00000 0.00553 0.00624 1.79238 A46 2.22152 -0.00001 0.00000 0.00737 0.00715 2.22867 A47 1.90213 -0.00004 0.00000 -0.00533 -0.00530 1.89683 A48 2.03252 0.00004 0.00000 0.00711 0.00718 2.03970 A49 1.84777 0.00009 0.00000 0.00080 0.00028 1.84805 A50 1.84757 0.00006 0.00000 0.00168 0.00088 1.84845 D1 0.00055 -0.00001 0.00000 -0.02803 -0.02808 -0.02752 D2 -2.89328 0.00000 0.00000 -0.01521 -0.01534 -2.90862 D3 2.89385 -0.00002 0.00000 -0.02951 -0.02944 2.86441 D4 0.00002 0.00000 0.00000 -0.01669 -0.01671 -0.01669 D5 2.98775 0.00000 0.00000 0.01200 0.01216 2.99991 D6 -0.58264 0.00002 0.00000 -0.01675 -0.01612 -0.59876 D7 1.15230 0.00000 0.00000 0.02008 0.01976 1.17205 D8 0.09542 0.00000 0.00000 0.01395 0.01400 0.10941 D9 2.80820 0.00003 0.00000 -0.01480 -0.01428 2.79392 D10 -1.74004 0.00001 0.00000 0.02203 0.02160 -1.71845 D11 -2.98624 0.00000 0.00000 0.00878 0.00849 -2.97775 D12 0.57997 -0.00001 0.00000 -0.02336 -0.02408 0.55589 D13 -1.15183 0.00002 0.00000 0.01554 0.01594 -1.13589 D14 -0.09335 -0.00001 0.00000 -0.00334 -0.00350 -0.09685 D15 -2.81031 -0.00002 0.00000 -0.03548 -0.03608 -2.84639 D16 1.74107 0.00000 0.00000 0.00342 0.00395 1.74502 D17 -0.54776 0.00001 0.00000 0.12352 0.12345 -0.42431 D18 1.56075 0.00001 0.00000 0.13223 0.13219 1.69295 D19 -2.72285 0.00001 0.00000 0.12933 0.12981 -2.59304 D20 3.00610 0.00001 0.00000 0.09259 0.09221 3.09832 D21 -1.16857 0.00001 0.00000 0.10130 0.10095 -1.06761 D22 0.83101 0.00001 0.00000 0.09840 0.09857 0.92959 D23 1.21508 -0.00002 0.00000 0.08801 0.08739 1.30247 D24 -2.95959 -0.00001 0.00000 0.09672 0.09613 -2.86346 D25 -0.96000 -0.00001 0.00000 0.09382 0.09374 -0.86626 D26 0.99753 0.00000 0.00000 0.05868 0.05871 1.05624 D27 -3.03916 0.00000 0.00000 0.06014 0.06008 -2.97908 D28 -1.00123 0.00004 0.00000 0.06477 0.06492 -0.93632 D29 3.11174 -0.00001 0.00000 0.05399 0.05415 -3.11729 D30 -0.92495 -0.00001 0.00000 0.05545 0.05552 -0.86943 D31 1.11297 0.00003 0.00000 0.06008 0.06036 1.17333 D32 -1.12620 0.00000 0.00000 0.04762 0.04830 -1.07790 D33 1.12030 0.00000 0.00000 0.04909 0.04967 1.16997 D34 -3.12496 0.00004 0.00000 0.05372 0.05451 -3.07046 D35 2.72890 -0.00001 0.00000 0.12139 0.12093 2.84983 D36 -1.55452 -0.00001 0.00000 0.12471 0.12479 -1.42973 D37 0.55385 -0.00002 0.00000 0.11728 0.11722 0.67107 D38 -0.82901 0.00000 0.00000 0.09245 0.09221 -0.73680 D39 1.17076 0.00000 0.00000 0.09578 0.09606 1.26682 D40 -3.00406 0.00000 0.00000 0.08835 0.08849 -2.91557 D41 0.96292 0.00000 0.00000 0.09598 0.09604 1.05895 D42 2.96269 0.00000 0.00000 0.09930 0.09989 3.06258 D43 -1.21213 0.00000 0.00000 0.09187 0.09232 -1.11981 D44 -0.99507 0.00000 0.00000 0.05512 0.05512 -0.93995 D45 3.04174 -0.00001 0.00000 0.04548 0.04546 3.08721 D46 1.00394 -0.00003 0.00000 0.04081 0.04080 1.04474 D47 -3.10957 0.00001 0.00000 0.05575 0.05557 -3.05400 D48 0.92725 0.00001 0.00000 0.04611 0.04591 0.97315 D49 -1.11056 -0.00002 0.00000 0.04144 0.04125 -1.06931 D50 1.12815 0.00001 0.00000 0.04570 0.04492 1.17308 D51 -1.11822 0.00000 0.00000 0.03606 0.03526 -1.08296 D52 3.12716 -0.00002 0.00000 0.03139 0.03060 -3.12543 D53 -0.00365 0.00001 0.00000 -0.15765 -0.15746 -0.16110 D54 -2.10111 0.00001 0.00000 -0.17205 -0.17179 -2.27290 D55 2.16374 0.00000 0.00000 -0.16842 -0.16874 1.99500 D56 -2.17115 0.00000 0.00000 -0.16682 -0.16632 -2.33747 D57 2.01458 0.00000 0.00000 -0.18122 -0.18065 1.83392 D58 -0.00376 0.00000 0.00000 -0.17759 -0.17760 -0.18137 D59 2.09332 0.00000 0.00000 -0.17084 -0.17094 1.92237 D60 -0.00414 0.00000 0.00000 -0.18524 -0.18528 -0.18942 D61 -2.02249 0.00000 0.00000 -0.18161 -0.18223 -2.20471 D62 -1.79034 0.00006 0.00000 0.03477 0.03478 -1.75556 D63 2.36932 0.00002 0.00000 0.02851 0.02848 2.39780 D64 0.29486 0.00000 0.00000 0.02699 0.02707 0.32193 D65 1.78894 -0.00003 0.00000 -0.05165 -0.05171 1.73724 D66 -2.37105 0.00001 0.00000 -0.04704 -0.04707 -2.41812 D67 -0.29625 0.00002 0.00000 -0.04467 -0.04482 -0.34107 D68 -0.00143 0.00000 0.00000 -0.06688 -0.06695 -0.06838 D69 -1.77093 -0.00003 0.00000 -0.04662 -0.04621 -1.81715 D70 1.91777 -0.00003 0.00000 -0.06615 -0.06589 1.85188 D71 1.77274 0.00001 0.00000 -0.02807 -0.02853 1.74420 D72 0.00324 -0.00002 0.00000 -0.00781 -0.00780 -0.00456 D73 -2.59125 -0.00002 0.00000 -0.02734 -0.02748 -2.61872 D74 -1.92154 0.00006 0.00000 -0.02963 -0.02990 -1.95144 D75 2.59215 0.00003 0.00000 -0.00937 -0.00917 2.58298 D76 -0.00234 0.00003 0.00000 -0.02890 -0.02885 -0.03119 D77 -2.15691 -0.00001 0.00000 0.00771 0.00836 -2.14855 D78 -0.18170 -0.00003 0.00000 0.00016 0.00012 -0.18158 D79 2.47412 0.00001 0.00000 -0.00215 -0.00228 2.47184 D80 2.15850 -0.00002 0.00000 0.03837 0.03757 2.19607 D81 0.18535 -0.00002 0.00000 0.04545 0.04563 0.23098 D82 -2.47563 0.00000 0.00000 0.02765 0.02782 -2.44781 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.295738 0.001800 NO RMS Displacement 0.061464 0.001200 NO Predicted change in Energy=-2.174341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751443 0.699171 1.518761 2 6 0 0.809961 -0.711444 1.528430 3 6 0 1.148301 -1.370629 0.361194 4 6 0 1.068621 1.360002 0.346598 5 1 0 0.247147 1.224250 2.325937 6 1 0 0.363801 -1.263990 2.351245 7 1 0 1.044694 -2.454087 0.321095 8 1 0 0.900098 2.433760 0.283875 9 6 0 2.137140 0.794386 -0.566100 10 1 0 2.069902 1.243137 -1.565223 11 1 0 3.111851 1.107793 -0.166891 12 6 0 2.094497 -0.760768 -0.651206 13 1 0 3.102605 -1.162308 -0.480210 14 1 0 1.822622 -1.094204 -1.662539 15 6 0 -2.574049 0.037953 0.182821 16 6 0 -0.700132 0.655808 -0.899090 17 6 0 -0.724650 -0.725041 -0.843749 18 1 0 -3.450104 0.006346 -0.489681 19 1 0 -0.364473 1.270097 -1.723775 20 1 0 -0.418583 -1.422913 -1.610713 21 1 0 -2.890304 0.095394 1.228712 22 8 0 -1.760940 1.157751 -0.136633 23 8 0 -1.775030 -1.120709 -0.013498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411861 0.000000 3 C 2.404481 1.382548 0.000000 4 C 1.382485 2.398858 2.731832 0.000000 5 H 1.086994 2.167876 3.377231 2.147331 0.000000 6 H 2.167325 1.086918 2.141756 3.376495 2.491102 7 H 3.385769 2.132970 1.089139 3.814249 4.264462 8 H 2.134442 3.383689 3.813260 1.088710 2.461560 9 C 2.505168 2.901031 2.554401 1.514817 3.481484 10 H 3.397821 3.870210 3.375233 2.161314 4.296966 11 H 2.929151 3.388574 3.205773 2.121808 3.799248 12 C 2.940063 2.530470 1.513992 2.558456 4.026956 13 H 3.604019 3.081255 2.137911 3.344062 4.660876 14 H 3.805823 3.369610 2.150957 3.260104 4.874966 15 C 3.644288 3.718034 3.983943 3.878618 3.736227 16 C 2.820452 3.169007 3.018520 2.275107 3.408997 17 C 3.128687 2.825323 2.318752 2.996690 3.845911 18 H 4.708167 4.768243 4.874974 4.790681 4.804233 19 H 3.476387 3.985303 3.689039 2.519581 4.095894 20 H 3.958005 3.445247 2.519181 3.713147 4.790395 21 H 3.702836 3.799050 4.383165 4.248582 3.510245 22 O 3.043467 3.588294 3.886414 2.877644 3.178221 23 O 3.470280 3.037634 2.957823 3.790772 3.880849 6 7 8 9 10 6 H 0.000000 7 H 2.449787 0.000000 8 H 4.270245 4.890127 0.000000 9 C 3.986545 3.540216 2.222673 0.000000 10 H 4.953301 4.275361 2.491021 1.097336 0.000000 11 H 4.417935 4.147079 2.617867 1.098933 1.749087 12 C 3.501893 2.216932 3.536378 1.558064 2.202650 13 H 3.940626 2.558473 4.285623 2.183610 2.833707 14 H 4.274044 2.527698 4.133534 2.206326 2.352399 15 C 3.876607 4.395985 4.221350 4.829945 5.106310 16 C 3.922022 3.768914 2.668568 2.860104 2.908913 17 C 3.418067 2.734417 3.726844 3.252013 3.493389 18 H 4.922447 5.187899 5.041328 5.643061 5.758203 19 H 4.853635 4.476248 2.642709 2.797245 2.439681 20 H 4.041596 2.633701 4.494698 3.541094 3.647252 21 H 3.700974 4.775754 4.552782 5.383784 5.807498 22 O 4.070490 4.596354 2.980965 3.938464 4.089438 23 O 3.191730 3.136988 4.458587 4.390675 4.772748 11 12 13 14 15 11 H 0.000000 12 C 2.181992 0.000000 13 H 2.291640 1.098525 0.000000 14 H 2.957679 1.099041 1.743817 0.000000 15 C 5.796233 4.809249 5.839918 4.900801 0.000000 16 C 3.907891 3.142942 4.235778 3.163808 2.250298 17 C 4.305364 2.825940 3.869269 2.700980 2.248618 18 H 6.661579 5.599746 6.656113 5.512571 1.104867 19 H 3.812487 3.364721 4.414032 3.221343 3.167888 20 H 4.577451 2.770318 3.707387 2.265774 3.161792 21 H 6.244880 5.395864 6.357452 5.655630 1.094168 22 O 4.873141 4.337037 5.399518 4.499067 1.420262 23 O 5.373208 3.938206 4.900090 3.957668 1.421081 16 17 18 19 20 16 C 0.000000 17 C 1.382175 0.000000 18 H 2.855130 2.844010 0.000000 19 H 1.081723 2.210147 3.555443 0.000000 20 H 2.215121 1.081173 3.534065 2.695926 0.000000 21 H 3.104587 3.107775 1.809469 4.059179 4.059187 22 O 1.399500 2.262480 2.074524 2.117017 3.261083 23 O 2.257364 1.396127 2.074337 3.260472 2.117161 21 22 23 21 H 0.000000 22 O 2.065970 0.000000 23 O 2.065388 2.281828 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761227 -0.648569 1.485422 2 6 0 -0.833311 0.760727 1.440241 3 6 0 -1.151960 1.371847 0.241728 4 6 0 -1.046103 -1.356421 0.332574 5 1 0 -0.269970 -1.137571 2.322738 6 1 0 -0.410731 1.348516 2.250995 7 1 0 -1.057764 2.454030 0.162779 8 1 0 -0.866064 -2.429987 0.314354 9 6 0 -2.099467 -0.836713 -0.623981 10 1 0 -2.005879 -1.322152 -1.603642 11 1 0 -3.079763 -1.144856 -0.234466 12 6 0 -2.069691 0.714475 -0.767133 13 1 0 -3.085098 1.111772 -0.633488 14 1 0 -1.778667 1.012273 -1.784243 15 6 0 2.586607 -0.004018 0.198023 16 6 0 0.743039 -0.681567 -0.900169 17 6 0 0.753239 0.700567 -0.896785 18 1 0 3.476996 0.011204 -0.455970 19 1 0 0.431555 -1.329983 -1.708042 20 1 0 0.457625 1.365791 -1.696176 21 1 0 2.880163 -0.018665 1.251975 22 8 0 1.791418 -1.143401 -0.096297 23 8 0 1.781186 1.138108 -0.059496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9590359 1.0038533 0.9317829 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 649.8634143531 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.014786 -0.002463 -0.004356 Ang= 1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490286342 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 -0.000500042 -0.000661004 0.000534135 2 6 0.000082827 0.000311187 -0.000465197 3 6 -0.000006482 -0.000318492 0.000313858 4 6 0.000690764 0.000463114 -0.000260906 5 1 0.000157098 -0.000054059 0.000098285 6 1 0.000275856 -0.000029564 0.000234692 7 1 -0.000231352 0.000039770 -0.000202152 8 1 0.000066282 0.000037711 -0.000101218 9 6 0.000256637 -0.000863212 -0.000086984 10 1 -0.000292513 -0.000112497 -0.000186273 11 1 0.000178659 -0.000233481 -0.000281978 12 6 0.000219554 0.000966657 -0.000021243 13 1 0.000130387 0.000314416 0.000480622 14 1 0.000335474 0.000102628 -0.000140548 15 6 0.002579360 0.000019311 -0.002428743 16 6 -0.002053190 0.001177109 0.002421001 17 6 -0.003192872 -0.000869064 0.002563096 18 1 -0.000196412 0.000090335 0.000422082 19 1 -0.000533589 0.000139845 0.000092557 20 1 -0.000184018 -0.000157085 0.000249867 21 1 0.000618666 -0.000121120 -0.000489697 22 8 0.000500472 0.000670098 -0.001285117 23 8 0.001098431 -0.000912603 -0.001460138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192872 RMS 0.000888541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003376922 RMS 0.000542264 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 --- -0.03889 0.00076 0.00221 0.00407 0.00483 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02305 Eigenvalues --- 0.02370 0.02528 0.02853 0.03213 0.03493 Eigenvalues --- 0.03603 0.04078 0.04362 0.04642 0.05185 Eigenvalues --- 0.05187 0.05473 0.07195 0.07199 0.07503 Eigenvalues --- 0.07544 0.07945 0.08523 0.09165 0.09424 Eigenvalues --- 0.09598 0.10161 0.10658 0.10960 0.11798 Eigenvalues --- 0.11859 0.12613 0.14544 0.18523 0.18968 Eigenvalues --- 0.23045 0.25500 0.25722 0.25826 0.28627 Eigenvalues --- 0.29035 0.29881 0.30409 0.31505 0.31908 Eigenvalues --- 0.31951 0.32759 0.33979 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37526 0.38792 0.39142 Eigenvalues --- 0.41501 0.41555 0.43834 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D79 1 0.56287 0.56212 0.17441 -0.17379 0.15712 D82 R21 D12 D6 D69 1 -0.15582 -0.12317 -0.11928 0.11531 0.11511 RFO step: Lambda0=5.546677859D-07 Lambda=-4.62410594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03834252 RMS(Int)= 0.00092363 Iteration 2 RMS(Cart)= 0.00113529 RMS(Int)= 0.00024859 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00024859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66803 -0.00018 0.00000 -0.00099 -0.00090 2.66713 R2 2.61252 0.00076 0.00000 0.00121 0.00125 2.61377 R3 2.05412 -0.00003 0.00000 0.00010 0.00010 2.05422 R4 2.61264 -0.00013 0.00000 0.00026 0.00031 2.61294 R5 2.05398 0.00008 0.00000 0.00032 0.00032 2.05430 R6 2.05818 -0.00001 0.00000 -0.00028 -0.00028 2.05790 R7 2.86103 0.00043 0.00000 0.00129 0.00127 2.86230 R8 4.38181 0.00050 0.00000 -0.01722 -0.01726 4.36455 R9 2.05736 0.00003 0.00000 0.00026 0.00026 2.05763 R10 2.86259 0.00031 0.00000 0.00015 0.00015 2.86274 R11 4.29933 0.00054 0.00000 0.03060 0.03061 4.32994 R12 2.07366 0.00014 0.00000 0.00130 0.00130 2.07497 R13 2.07668 -0.00001 0.00000 -0.00027 -0.00027 2.07641 R14 2.94431 -0.00124 0.00000 -0.00184 -0.00187 2.94244 R15 2.07591 0.00008 0.00000 0.00032 0.00032 2.07623 R16 2.07689 0.00001 0.00000 -0.00081 -0.00081 2.07607 R17 2.08790 -0.00010 0.00000 -0.00058 -0.00058 2.08731 R18 2.06768 -0.00065 0.00000 -0.00127 -0.00127 2.06640 R19 2.68391 -0.00087 0.00000 -0.00050 -0.00038 2.68352 R20 2.68545 -0.00068 0.00000 -0.00069 -0.00059 2.68486 R21 2.61193 0.00159 0.00000 0.00309 0.00291 2.61484 R22 2.04416 -0.00016 0.00000 -0.00036 -0.00036 2.04380 R23 2.64467 -0.00284 0.00000 -0.01072 -0.01074 2.63394 R24 2.04312 -0.00013 0.00000 0.00023 0.00023 2.04336 R25 2.63830 -0.00338 0.00000 -0.00808 -0.00815 2.63015 A1 2.06449 -0.00014 0.00000 0.00313 0.00284 2.06732 A2 2.09067 0.00001 0.00000 -0.00048 -0.00032 2.09035 A3 2.10034 0.00017 0.00000 -0.00205 -0.00191 2.09844 A4 2.07228 0.00011 0.00000 -0.00131 -0.00161 2.07067 A5 2.08988 -0.00008 0.00000 -0.00006 0.00009 2.08996 A6 2.09116 0.00002 0.00000 0.00360 0.00372 2.09488 A7 2.07385 0.00017 0.00000 0.00263 0.00263 2.07649 A8 2.12403 -0.00024 0.00000 -0.01106 -0.01161 2.11242 A9 1.67931 0.00006 0.00000 0.01155 0.01180 1.69111 A10 2.02144 0.00001 0.00000 0.00076 0.00108 2.02252 A11 1.75280 -0.00022 0.00000 -0.01043 -0.01033 1.74247 A12 1.61598 0.00028 0.00000 0.01813 0.01789 1.63388 A13 2.07690 0.00020 0.00000 0.00044 0.00048 2.07738 A14 2.08771 -0.00018 0.00000 0.01159 0.01107 2.09878 A15 1.70915 -0.00005 0.00000 -0.00613 -0.00592 1.70324 A16 2.02944 -0.00006 0.00000 -0.00405 -0.00375 2.02569 A17 1.72479 -0.00015 0.00000 0.00645 0.00648 1.73127 A18 1.67390 0.00026 0.00000 -0.01821 -0.01836 1.65554 A19 1.93122 0.00003 0.00000 -0.00594 -0.00543 1.92579 A20 1.87578 0.00015 0.00000 0.00604 0.00643 1.88222 A21 1.96741 0.00007 0.00000 0.00348 0.00202 1.96943 A22 1.84261 0.00006 0.00000 -0.00204 -0.00226 1.84035 A23 1.93561 -0.00007 0.00000 -0.00001 0.00039 1.93600 A24 1.90581 -0.00025 0.00000 -0.00165 -0.00120 1.90461 A25 1.96345 0.00031 0.00000 0.00650 0.00504 1.96849 A26 1.89885 -0.00004 0.00000 -0.00936 -0.00889 1.88996 A27 1.91614 0.00005 0.00000 0.00394 0.00438 1.92052 A28 1.90840 -0.00024 0.00000 -0.00320 -0.00271 1.90569 A29 1.93891 -0.00023 0.00000 -0.00232 -0.00196 1.93695 A30 1.83315 0.00014 0.00000 0.00397 0.00375 1.83690 A31 1.93279 0.00003 0.00000 -0.00237 -0.00237 1.93042 A32 1.91728 -0.00019 0.00000 0.00096 0.00097 1.91825 A33 1.91602 -0.00010 0.00000 0.00201 0.00200 1.91803 A34 1.91674 -0.00087 0.00000 -0.00393 -0.00393 1.91281 A35 1.91492 -0.00100 0.00000 -0.00382 -0.00381 1.91111 A36 1.86490 0.00220 0.00000 0.00748 0.00742 1.87231 A37 1.87663 -0.00021 0.00000 -0.00377 -0.00423 1.87241 A38 1.57121 -0.00001 0.00000 -0.01519 -0.01503 1.55619 A39 1.75176 0.00043 0.00000 0.02353 0.02374 1.77550 A40 2.21851 -0.00003 0.00000 0.00004 -0.00011 2.21840 A41 1.89975 0.00045 0.00000 0.00170 0.00172 1.90148 A42 2.03407 -0.00055 0.00000 -0.00250 -0.00236 2.03171 A43 1.85942 -0.00023 0.00000 0.00520 0.00476 1.86417 A44 1.53104 -0.00002 0.00000 0.00696 0.00715 1.53819 A45 1.79238 0.00025 0.00000 -0.00148 -0.00121 1.79116 A46 2.22867 -0.00008 0.00000 -0.00543 -0.00553 2.22314 A47 1.89683 0.00062 0.00000 0.00419 0.00421 1.90104 A48 2.03970 -0.00058 0.00000 -0.00502 -0.00501 2.03469 A49 1.84805 -0.00173 0.00000 -0.00142 -0.00162 1.84643 A50 1.84845 -0.00166 0.00000 -0.00171 -0.00203 1.84642 D1 -0.02752 -0.00002 0.00000 0.01656 0.01652 -0.01101 D2 -2.90862 -0.00025 0.00000 0.00648 0.00641 -2.90221 D3 2.86441 0.00019 0.00000 0.01894 0.01896 2.88337 D4 -0.01669 -0.00004 0.00000 0.00887 0.00886 -0.00783 D5 2.99991 0.00012 0.00000 -0.00790 -0.00782 2.99210 D6 -0.59876 0.00003 0.00000 0.01030 0.01055 -0.58821 D7 1.17205 0.00026 0.00000 -0.01190 -0.01199 1.16007 D8 0.10941 -0.00007 0.00000 -0.01053 -0.01051 0.09890 D9 2.79392 -0.00016 0.00000 0.00767 0.00785 2.80177 D10 -1.71845 0.00008 0.00000 -0.01453 -0.01469 -1.73313 D11 -2.97775 -0.00009 0.00000 -0.00561 -0.00574 -2.98349 D12 0.55589 0.00006 0.00000 0.01669 0.01637 0.57226 D13 -1.13589 -0.00027 0.00000 -0.01018 -0.01002 -1.14591 D14 -0.09685 0.00012 0.00000 0.00391 0.00384 -0.09301 D15 -2.84639 0.00027 0.00000 0.02621 0.02595 -2.82044 D16 1.74502 -0.00005 0.00000 -0.00066 -0.00044 1.74458 D17 -0.42431 -0.00018 0.00000 -0.07831 -0.07829 -0.50260 D18 1.69295 -0.00031 0.00000 -0.08459 -0.08459 1.60836 D19 -2.59304 -0.00014 0.00000 -0.08289 -0.08269 -2.67572 D20 3.09832 -0.00007 0.00000 -0.05713 -0.05727 3.04105 D21 -1.06761 -0.00020 0.00000 -0.06342 -0.06357 -1.13118 D22 0.92959 -0.00003 0.00000 -0.06172 -0.06167 0.86792 D23 1.30247 0.00004 0.00000 -0.05474 -0.05496 1.24751 D24 -2.86346 -0.00009 0.00000 -0.06103 -0.06126 -2.92472 D25 -0.86626 0.00007 0.00000 -0.05933 -0.05935 -0.92562 D26 1.05624 0.00010 0.00000 -0.03538 -0.03533 1.02091 D27 -2.97908 -0.00003 0.00000 -0.03774 -0.03774 -3.01682 D28 -0.93632 -0.00061 0.00000 -0.04138 -0.04131 -0.97762 D29 -3.11729 0.00025 0.00000 -0.03188 -0.03180 3.13409 D30 -0.86943 0.00012 0.00000 -0.03424 -0.03421 -0.90364 D31 1.17333 -0.00046 0.00000 -0.03788 -0.03778 1.13556 D32 -1.07790 0.00029 0.00000 -0.02844 -0.02817 -1.10607 D33 1.16997 0.00016 0.00000 -0.03080 -0.03058 1.13938 D34 -3.07046 -0.00042 0.00000 -0.03444 -0.03415 -3.10461 D35 2.84983 -0.00008 0.00000 -0.07583 -0.07599 2.77384 D36 -1.42973 0.00009 0.00000 -0.07797 -0.07792 -1.50765 D37 0.67107 -0.00007 0.00000 -0.07385 -0.07383 0.59724 D38 -0.73680 -0.00010 0.00000 -0.05711 -0.05722 -0.79402 D39 1.26682 0.00007 0.00000 -0.05925 -0.05915 1.20767 D40 -2.91557 -0.00009 0.00000 -0.05513 -0.05506 -2.97062 D41 1.05895 -0.00014 0.00000 -0.06032 -0.06030 0.99866 D42 3.06258 0.00003 0.00000 -0.06245 -0.06222 3.00035 D43 -1.11981 -0.00013 0.00000 -0.05834 -0.05814 -1.17794 D44 -0.93995 -0.00008 0.00000 -0.03290 -0.03289 -0.97284 D45 3.08721 0.00001 0.00000 -0.02577 -0.02576 3.06145 D46 1.04474 0.00054 0.00000 -0.02229 -0.02227 1.02247 D47 -3.05400 -0.00024 0.00000 -0.03338 -0.03346 -3.08746 D48 0.97315 -0.00015 0.00000 -0.02625 -0.02632 0.94683 D49 -1.06931 0.00038 0.00000 -0.02278 -0.02284 -1.09215 D50 1.17308 -0.00021 0.00000 -0.02630 -0.02663 1.14644 D51 -1.08296 -0.00012 0.00000 -0.01917 -0.01950 -1.10246 D52 -3.12543 0.00041 0.00000 -0.01570 -0.01601 -3.14144 D53 -0.16110 0.00010 0.00000 0.09909 0.09917 -0.06194 D54 -2.27290 0.00012 0.00000 0.10889 0.10900 -2.16390 D55 1.99500 0.00023 0.00000 0.10729 0.10716 2.10216 D56 -2.33747 0.00006 0.00000 0.10431 0.10451 -2.23296 D57 1.83392 0.00007 0.00000 0.11411 0.11434 1.94826 D58 -0.18137 0.00018 0.00000 0.11251 0.11251 -0.06886 D59 1.92237 0.00017 0.00000 0.10777 0.10773 2.03011 D60 -0.18942 0.00019 0.00000 0.11757 0.11756 -0.07186 D61 -2.20471 0.00030 0.00000 0.11597 0.11573 -2.08898 D62 -1.75556 -0.00068 0.00000 -0.02571 -0.02572 -1.78127 D63 2.39780 -0.00003 0.00000 -0.02082 -0.02084 2.37696 D64 0.32193 0.00037 0.00000 -0.01845 -0.01843 0.30350 D65 1.73724 0.00057 0.00000 0.03556 0.03555 1.77279 D66 -2.41812 -0.00011 0.00000 0.03143 0.03143 -2.38669 D67 -0.34107 -0.00042 0.00000 0.02897 0.02893 -0.31213 D68 -0.06838 0.00008 0.00000 0.04034 0.04031 -0.02808 D69 -1.81715 0.00033 0.00000 0.02907 0.02923 -1.78792 D70 1.85188 0.00053 0.00000 0.04293 0.04303 1.89490 D71 1.74420 -0.00013 0.00000 0.01655 0.01638 1.76058 D72 -0.00456 0.00012 0.00000 0.00528 0.00530 0.00074 D73 -2.61872 0.00032 0.00000 0.01914 0.01910 -2.59963 D74 -1.95144 -0.00052 0.00000 0.01438 0.01427 -1.93717 D75 2.58298 -0.00027 0.00000 0.00311 0.00320 2.58618 D76 -0.03119 -0.00007 0.00000 0.01697 0.01700 -0.01419 D77 -2.14855 -0.00008 0.00000 -0.00523 -0.00502 -2.15357 D78 -0.18158 0.00003 0.00000 0.00167 0.00166 -0.17992 D79 2.47184 -0.00017 0.00000 0.00048 0.00044 2.47228 D80 2.19607 0.00007 0.00000 -0.02207 -0.02234 2.17373 D81 0.23098 -0.00003 0.00000 -0.02884 -0.02875 0.20223 D82 -2.44781 0.00003 0.00000 -0.01615 -0.01606 -2.46387 Item Value Threshold Converged? Maximum Force 0.003377 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.187577 0.001800 NO RMS Displacement 0.038323 0.001200 NO Predicted change in Energy=-2.825492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772867 0.702450 1.526469 2 6 0 0.796244 -0.708737 1.529753 3 6 0 1.123866 -1.368884 0.359815 4 6 0 1.092178 1.364002 0.354513 5 1 0 0.293301 1.236192 2.343048 6 1 0 0.340848 -1.253809 2.352721 7 1 0 1.000090 -2.449742 0.311577 8 1 0 0.942186 2.440993 0.298093 9 6 0 2.123771 0.785169 -0.591888 10 1 0 1.992108 1.199937 -1.600002 11 1 0 3.113920 1.128230 -0.261355 12 6 0 2.107879 -0.771480 -0.624577 13 1 0 3.110861 -1.148040 -0.380949 14 1 0 1.898540 -1.141514 -1.637591 15 6 0 -2.578003 0.016157 0.174226 16 6 0 -0.711262 0.677952 -0.881219 17 6 0 -0.722356 -0.705540 -0.859109 18 1 0 -3.464530 0.003841 -0.484536 19 1 0 -0.379434 1.314934 -1.689833 20 1 0 -0.401679 -1.377153 -1.643523 21 1 0 -2.879692 0.039214 1.225026 22 8 0 -1.775689 1.151345 -0.115958 23 8 0 -1.781596 -1.135763 -0.065343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411384 0.000000 3 C 2.403062 1.382709 0.000000 4 C 1.383146 2.401045 2.733075 0.000000 5 H 1.087045 2.167291 3.377791 2.146815 0.000000 6 H 2.167090 1.087089 2.144302 3.377908 2.490474 7 H 3.385839 2.134621 1.088992 3.815098 4.267615 8 H 2.135441 3.385127 3.814706 1.088849 2.460577 9 C 2.513807 2.914695 2.558416 1.514895 3.488251 10 H 3.392472 3.855969 3.345679 2.157989 4.293589 11 H 2.976262 3.457476 3.252959 2.126575 3.840633 12 C 2.929458 2.522987 1.514662 2.559404 4.016247 13 H 3.539601 3.033352 2.132053 3.305502 4.587305 14 H 3.831269 3.381483 2.154402 3.300955 4.906707 15 C 3.678028 3.707893 3.956844 3.914003 3.799561 16 C 2.828462 3.163585 3.016189 2.291308 3.422963 17 C 3.147874 2.830692 2.309619 3.008058 3.880167 18 H 4.742123 4.766479 4.863197 4.828833 4.861606 19 H 3.470956 3.980352 3.696464 2.519404 4.089365 20 H 3.969025 3.457091 2.518078 3.706438 4.817190 21 H 3.724504 3.763614 4.331259 4.276518 3.570800 22 O 3.064997 3.575347 3.871089 2.913971 3.214752 23 O 3.526779 3.061363 2.945643 3.831929 3.966323 6 7 8 9 10 6 H 0.000000 7 H 2.455835 0.000000 8 H 4.270206 4.891097 0.000000 9 C 4.000870 3.541689 2.220353 0.000000 10 H 4.936754 4.237735 2.499064 1.098026 0.000000 11 H 4.494155 4.195047 2.598607 1.098789 1.748021 12 C 3.495617 2.218140 3.539795 1.557073 2.202576 13 H 3.893213 2.574757 4.247989 2.180858 2.872403 14 H 4.285044 2.513550 4.182803 2.203708 2.343621 15 C 3.857246 4.347675 4.276319 4.825453 5.043326 16 C 3.911138 3.759516 2.689420 2.851775 2.845580 17 C 3.427368 2.716537 3.743059 3.223982 3.398247 18 H 4.910459 5.156230 5.096211 5.643679 5.696474 19 H 4.843499 4.481241 2.639421 2.784272 2.376027 20 H 4.066512 2.633974 4.489331 3.487043 3.517600 21 H 3.649038 4.699149 4.608090 5.375153 5.749999 22 O 4.044609 4.566789 3.036688 3.945425 4.049820 23 O 3.219586 3.099417 4.510461 4.383962 4.695904 11 12 13 14 15 11 H 0.000000 12 C 2.180125 0.000000 13 H 2.279412 1.098692 0.000000 14 H 2.919402 1.098611 1.746114 0.000000 15 C 5.815877 4.818293 5.833245 4.966117 0.000000 16 C 3.901153 3.180295 4.265342 3.270110 2.244251 17 C 4.293837 2.840702 3.888187 2.768611 2.243224 18 H 6.677579 5.627831 6.676326 5.603918 1.104558 19 H 3.778746 3.416814 4.467838 3.350526 3.161526 20 H 4.532854 2.775423 3.739588 2.312265 3.159416 21 H 6.270459 5.380903 6.314701 5.693873 1.093494 22 O 4.891824 4.363261 5.407010 4.590482 1.420059 23 O 5.397236 3.946322 4.902641 4.001924 1.420767 16 17 18 19 20 16 C 0.000000 17 C 1.383713 0.000000 18 H 2.862214 2.857104 0.000000 19 H 1.081532 2.211337 3.562236 0.000000 20 H 2.213686 1.081298 3.554076 2.692577 0.000000 21 H 3.089716 3.090692 1.807177 4.046623 4.046631 22 O 1.393818 2.260487 2.074801 2.110302 3.258015 23 O 2.258502 1.391814 2.075256 3.257444 2.110235 21 22 23 21 H 0.000000 22 O 2.062497 0.000000 23 O 2.061902 2.287676 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796594 -0.680090 1.476410 2 6 0 -0.825842 0.730832 1.455208 3 6 0 -1.123932 1.369754 0.265751 4 6 0 -1.080898 -1.362663 0.307496 5 1 0 -0.337438 -1.197863 2.314714 6 1 0 -0.395448 1.291707 2.281006 7 1 0 -1.003314 2.450205 0.202664 8 1 0 -0.924997 -2.439754 0.273411 9 6 0 -2.088491 -0.804505 -0.676436 10 1 0 -1.927504 -1.235524 -1.673415 11 1 0 -3.085923 -1.146488 -0.367385 12 6 0 -2.078094 0.751433 -0.734975 13 1 0 -3.088922 1.127446 -0.525295 14 1 0 -1.842547 1.105369 -1.747987 15 6 0 2.587288 -0.001294 0.205006 16 6 0 0.752952 -0.689219 -0.889815 17 6 0 0.757760 0.694486 -0.890790 18 1 0 3.491505 0.004013 -0.429353 19 1 0 0.446061 -1.341185 -1.696332 20 1 0 0.455982 1.351373 -1.694925 21 1 0 2.860110 -0.005341 1.263911 22 8 0 1.797905 -1.144841 -0.087811 23 8 0 1.793037 1.142797 -0.075706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546324 0.9997858 0.9279385 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 649.2757616964 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008453 0.001941 0.002644 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558030 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 -0.000007938 0.000005772 -0.000042307 2 6 0.000078348 -0.000031127 -0.000012855 3 6 -0.000035830 0.000133836 -0.000009000 4 6 0.000010161 -0.000122979 0.000027531 5 1 0.000024543 0.000006171 0.000008391 6 1 0.000018055 -0.000006349 0.000006793 7 1 -0.000063051 0.000014668 -0.000035385 8 1 0.000044693 0.000004689 0.000004470 9 6 0.000022890 0.000130477 0.000076131 10 1 -0.000103729 -0.000004869 0.000018735 11 1 0.000001662 0.000091759 -0.000116577 12 6 -0.000035997 -0.000156446 -0.000002203 13 1 -0.000024206 -0.000001721 0.000070829 14 1 0.000100423 -0.000081850 0.000002963 15 6 -0.000014691 -0.000023672 0.000128783 16 6 0.000124352 -0.000120474 0.000013897 17 6 0.000145801 0.000166613 -0.000032588 18 1 0.000006863 -0.000003554 -0.000006783 19 1 -0.000040636 0.000014711 -0.000013062 20 1 0.000044136 -0.000008577 0.000014553 21 1 -0.000030145 -0.000001709 0.000008170 22 8 -0.000077370 0.000023810 -0.000029920 23 8 -0.000188333 -0.000029177 -0.000080567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188333 RMS 0.000067127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153974 RMS 0.000035084 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00079 0.00221 0.00407 0.00482 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02305 Eigenvalues --- 0.02370 0.02528 0.02852 0.03215 0.03493 Eigenvalues --- 0.03606 0.04080 0.04363 0.04644 0.05188 Eigenvalues --- 0.05189 0.05475 0.07197 0.07199 0.07503 Eigenvalues --- 0.07545 0.07945 0.08524 0.09180 0.09432 Eigenvalues --- 0.09601 0.10168 0.10658 0.10958 0.11804 Eigenvalues --- 0.11867 0.12626 0.14561 0.18588 0.18978 Eigenvalues --- 0.23099 0.25519 0.25775 0.25882 0.28657 Eigenvalues --- 0.29121 0.29884 0.30413 0.31509 0.31911 Eigenvalues --- 0.31975 0.32759 0.33981 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37571 0.38792 0.39153 Eigenvalues --- 0.41526 0.41584 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D79 1 0.56349 0.56161 0.17399 -0.17391 0.15653 D82 R21 D12 D6 D69 1 -0.15617 -0.12333 -0.11850 0.11604 0.11355 RFO step: Lambda0=1.678636015D-09 Lambda=-4.92619552D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02010835 RMS(Int)= 0.00024015 Iteration 2 RMS(Cart)= 0.00030135 RMS(Int)= 0.00006433 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66713 -0.00001 0.00000 0.00008 0.00010 2.66723 R2 2.61377 -0.00004 0.00000 -0.00061 -0.00060 2.61317 R3 2.05422 0.00000 0.00000 0.00002 0.00002 2.05424 R4 2.61294 -0.00005 0.00000 -0.00046 -0.00045 2.61249 R5 2.05430 0.00000 0.00000 0.00003 0.00003 2.05433 R6 2.05790 -0.00001 0.00000 -0.00012 -0.00012 2.05777 R7 2.86230 -0.00006 0.00000 -0.00038 -0.00038 2.86191 R8 4.36455 0.00001 0.00000 -0.00730 -0.00730 4.35725 R9 2.05763 0.00000 0.00000 0.00016 0.00016 2.05779 R10 2.86274 -0.00007 0.00000 -0.00052 -0.00052 2.86221 R11 4.32994 0.00001 0.00000 0.01051 0.01050 4.34045 R12 2.07497 -0.00001 0.00000 0.00044 0.00044 2.07541 R13 2.07641 0.00000 0.00000 -0.00018 -0.00018 2.07623 R14 2.94244 0.00014 0.00000 0.00178 0.00178 2.94422 R15 2.07623 -0.00001 0.00000 0.00006 0.00006 2.07629 R16 2.07607 0.00000 0.00000 -0.00042 -0.00042 2.07566 R17 2.08731 0.00000 0.00000 -0.00009 -0.00009 2.08722 R18 2.06640 0.00001 0.00000 0.00029 0.00029 2.06669 R19 2.68352 0.00003 0.00000 0.00099 0.00103 2.68455 R20 2.68486 -0.00002 0.00000 -0.00035 -0.00031 2.68455 R21 2.61484 -0.00009 0.00000 -0.00108 -0.00115 2.61369 R22 2.04380 0.00001 0.00000 -0.00010 -0.00010 2.04370 R23 2.63394 0.00011 0.00000 -0.00072 -0.00073 2.63321 R24 2.04336 0.00001 0.00000 0.00001 0.00001 2.04337 R25 2.63015 0.00015 0.00000 0.00185 0.00183 2.63197 A1 2.06732 -0.00001 0.00000 0.00097 0.00090 2.06822 A2 2.09035 0.00000 0.00000 0.00004 0.00007 2.09043 A3 2.09844 0.00000 0.00000 -0.00135 -0.00131 2.09713 A4 2.07067 0.00000 0.00000 -0.00125 -0.00133 2.06935 A5 2.08996 0.00000 0.00000 0.00033 0.00037 2.09034 A6 2.09488 0.00000 0.00000 0.00141 0.00145 2.09632 A7 2.07649 0.00000 0.00000 0.00061 0.00063 2.07711 A8 2.11242 0.00002 0.00000 -0.00443 -0.00456 2.10786 A9 1.69111 0.00004 0.00000 0.00627 0.00631 1.69742 A10 2.02252 -0.00003 0.00000 0.00086 0.00094 2.02347 A11 1.74247 -0.00002 0.00000 -0.00582 -0.00579 1.73668 A12 1.63388 -0.00002 0.00000 0.00658 0.00653 1.64041 A13 2.07738 0.00000 0.00000 -0.00069 -0.00068 2.07669 A14 2.09878 0.00003 0.00000 0.00602 0.00592 2.10470 A15 1.70324 0.00004 0.00000 -0.00183 -0.00178 1.70146 A16 2.02569 -0.00003 0.00000 -0.00232 -0.00224 2.02345 A17 1.73127 0.00000 0.00000 0.00393 0.00396 1.73523 A18 1.65554 -0.00003 0.00000 -0.00910 -0.00917 1.64638 A19 1.92579 -0.00002 0.00000 -0.00294 -0.00282 1.92297 A20 1.88222 0.00000 0.00000 0.00295 0.00306 1.88527 A21 1.96943 -0.00003 0.00000 -0.00017 -0.00054 1.96889 A22 1.84035 -0.00002 0.00000 -0.00185 -0.00190 1.83844 A23 1.93600 0.00003 0.00000 0.00050 0.00059 1.93659 A24 1.90461 0.00004 0.00000 0.00155 0.00166 1.90627 A25 1.96849 -0.00003 0.00000 0.00075 0.00039 1.96888 A26 1.88996 0.00000 0.00000 -0.00328 -0.00317 1.88679 A27 1.92052 -0.00001 0.00000 0.00148 0.00160 1.92212 A28 1.90569 0.00003 0.00000 0.00016 0.00028 1.90597 A29 1.93695 0.00004 0.00000 0.00016 0.00025 1.93721 A30 1.83690 -0.00002 0.00000 0.00060 0.00055 1.83745 A31 1.93042 -0.00001 0.00000 -0.00062 -0.00062 1.92980 A32 1.91825 -0.00001 0.00000 -0.00053 -0.00051 1.91773 A33 1.91803 -0.00001 0.00000 -0.00058 -0.00057 1.91746 A34 1.91281 0.00005 0.00000 0.00004 0.00003 1.91284 A35 1.91111 0.00004 0.00000 0.00143 0.00142 1.91254 A36 1.87231 -0.00006 0.00000 0.00029 0.00029 1.87260 A37 1.87241 0.00000 0.00000 -0.00192 -0.00206 1.87035 A38 1.55619 -0.00002 0.00000 -0.00758 -0.00751 1.54867 A39 1.77550 0.00005 0.00000 0.00893 0.00901 1.78451 A40 2.21840 0.00002 0.00000 0.00128 0.00125 2.21964 A41 1.90148 -0.00001 0.00000 -0.00014 -0.00013 1.90134 A42 2.03171 -0.00002 0.00000 -0.00010 -0.00007 2.03164 A43 1.86417 0.00000 0.00000 0.00221 0.00208 1.86625 A44 1.53819 -0.00003 0.00000 0.00359 0.00364 1.54183 A45 1.79116 0.00006 0.00000 -0.00358 -0.00350 1.78766 A46 2.22314 0.00002 0.00000 -0.00046 -0.00048 2.22266 A47 1.90104 -0.00002 0.00000 0.00092 0.00093 1.90197 A48 2.03469 -0.00002 0.00000 -0.00207 -0.00206 2.03263 A49 1.84643 0.00005 0.00000 0.00138 0.00132 1.84775 A50 1.84642 0.00005 0.00000 0.00130 0.00122 1.84764 D1 -0.01101 0.00001 0.00000 0.01054 0.01054 -0.00046 D2 -2.90221 0.00001 0.00000 0.00815 0.00815 -2.89406 D3 2.88337 0.00000 0.00000 0.00884 0.00885 2.89222 D4 -0.00783 0.00001 0.00000 0.00646 0.00646 -0.00138 D5 2.99210 -0.00001 0.00000 -0.00334 -0.00333 2.98877 D6 -0.58821 -0.00003 0.00000 0.00377 0.00383 -0.58438 D7 1.16007 -0.00003 0.00000 -0.00667 -0.00672 1.15335 D8 0.09890 0.00000 0.00000 -0.00184 -0.00183 0.09707 D9 2.80177 -0.00002 0.00000 0.00527 0.00533 2.80711 D10 -1.73313 -0.00002 0.00000 -0.00517 -0.00522 -1.73835 D11 -2.98349 0.00002 0.00000 -0.00167 -0.00169 -2.98518 D12 0.57226 0.00003 0.00000 0.00626 0.00620 0.57846 D13 -1.14591 0.00002 0.00000 -0.00454 -0.00449 -1.15040 D14 -0.09301 0.00001 0.00000 0.00056 0.00055 -0.09246 D15 -2.82044 0.00003 0.00000 0.00849 0.00844 -2.81200 D16 1.74458 0.00002 0.00000 -0.00231 -0.00225 1.74232 D17 -0.50260 -0.00004 0.00000 -0.03824 -0.03825 -0.54084 D18 1.60836 -0.00003 0.00000 -0.03983 -0.03983 1.56852 D19 -2.67572 -0.00006 0.00000 -0.04013 -0.04009 -2.71581 D20 3.04105 -0.00003 0.00000 -0.03054 -0.03057 3.01048 D21 -1.13118 -0.00002 0.00000 -0.03212 -0.03216 -1.16334 D22 0.86792 -0.00005 0.00000 -0.03243 -0.03241 0.83551 D23 1.24751 0.00000 0.00000 -0.02751 -0.02757 1.21994 D24 -2.92472 0.00001 0.00000 -0.02909 -0.02915 -2.95387 D25 -0.92562 -0.00002 0.00000 -0.02940 -0.02941 -0.95502 D26 1.02091 -0.00002 0.00000 -0.02086 -0.02086 1.00006 D27 -3.01682 -0.00001 0.00000 -0.01961 -0.01962 -3.03644 D28 -0.97762 -0.00003 0.00000 -0.02118 -0.02116 -0.99878 D29 3.13409 -0.00002 0.00000 -0.01992 -0.01991 3.11419 D30 -0.90364 0.00000 0.00000 -0.01868 -0.01867 -0.92231 D31 1.13556 -0.00002 0.00000 -0.02024 -0.02021 1.11535 D32 -1.10607 -0.00005 0.00000 -0.01848 -0.01840 -1.12448 D33 1.13938 -0.00004 0.00000 -0.01723 -0.01717 1.12221 D34 -3.10461 -0.00006 0.00000 -0.01880 -0.01871 -3.12332 D35 2.77384 -0.00001 0.00000 -0.03803 -0.03809 2.73575 D36 -1.50765 -0.00004 0.00000 -0.04013 -0.04013 -1.54779 D37 0.59724 0.00000 0.00000 -0.03630 -0.03631 0.56093 D38 -0.79402 -0.00002 0.00000 -0.03081 -0.03084 -0.82486 D39 1.20767 -0.00005 0.00000 -0.03291 -0.03288 1.17479 D40 -2.97062 -0.00001 0.00000 -0.02908 -0.02906 -2.99968 D41 0.99866 -0.00004 0.00000 -0.03156 -0.03154 0.96711 D42 3.00035 -0.00007 0.00000 -0.03366 -0.03359 2.96676 D43 -1.17794 -0.00004 0.00000 -0.02983 -0.02977 -1.20771 D44 -0.97284 0.00000 0.00000 -0.01965 -0.01965 -0.99249 D45 3.06145 -0.00001 0.00000 -0.01764 -0.01764 3.04381 D46 1.02247 0.00001 0.00000 -0.01663 -0.01663 1.00584 D47 -3.08746 -0.00001 0.00000 -0.01944 -0.01946 -3.10691 D48 0.94683 -0.00002 0.00000 -0.01743 -0.01745 0.92938 D49 -1.09215 0.00000 0.00000 -0.01642 -0.01644 -1.10859 D50 1.14644 0.00003 0.00000 -0.01570 -0.01578 1.13066 D51 -1.10246 0.00002 0.00000 -0.01369 -0.01377 -1.11623 D52 -3.14144 0.00004 0.00000 -0.01268 -0.01276 3.12899 D53 -0.06194 0.00003 0.00000 0.04934 0.04934 -0.01260 D54 -2.16390 0.00004 0.00000 0.05290 0.05291 -2.11099 D55 2.10216 0.00002 0.00000 0.05198 0.05193 2.15409 D56 -2.23296 0.00006 0.00000 0.05296 0.05300 -2.17996 D57 1.94826 0.00006 0.00000 0.05652 0.05657 2.00483 D58 -0.06886 0.00005 0.00000 0.05560 0.05560 -0.01326 D59 2.03011 0.00004 0.00000 0.05401 0.05399 2.08410 D60 -0.07186 0.00005 0.00000 0.05756 0.05756 -0.01430 D61 -2.08898 0.00003 0.00000 0.05664 0.05658 -2.03240 D62 -1.78127 0.00002 0.00000 -0.00525 -0.00525 -1.78652 D63 2.37696 0.00001 0.00000 -0.00417 -0.00417 2.37279 D64 0.30350 -0.00003 0.00000 -0.00607 -0.00606 0.29745 D65 1.77279 -0.00001 0.00000 0.01240 0.01239 1.78518 D66 -2.38669 0.00000 0.00000 0.01218 0.01217 -2.37452 D67 -0.31213 0.00005 0.00000 0.01319 0.01316 -0.29897 D68 -0.02808 0.00001 0.00000 0.02357 0.02356 -0.00452 D69 -1.78792 0.00004 0.00000 0.01713 0.01717 -1.77075 D70 1.89490 0.00007 0.00000 0.02092 0.02095 1.91585 D71 1.76058 0.00000 0.00000 0.01239 0.01233 1.77291 D72 0.00074 0.00002 0.00000 0.00595 0.00594 0.00668 D73 -2.59963 0.00005 0.00000 0.00974 0.00972 -2.58991 D74 -1.93717 -0.00004 0.00000 0.01428 0.01424 -1.92292 D75 2.58618 -0.00001 0.00000 0.00784 0.00785 2.59403 D76 -0.01419 0.00002 0.00000 0.01163 0.01163 -0.00256 D77 -2.15357 -0.00001 0.00000 -0.00518 -0.00508 -2.15865 D78 -0.17992 0.00000 0.00000 -0.00326 -0.00327 -0.18319 D79 2.47228 -0.00001 0.00000 -0.00109 -0.00111 2.47116 D80 2.17373 -0.00001 0.00000 -0.01383 -0.01394 2.15979 D81 0.20223 -0.00003 0.00000 -0.01501 -0.01500 0.18723 D82 -2.46387 -0.00001 0.00000 -0.01211 -0.01211 -2.47598 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.093483 0.001800 NO RMS Displacement 0.020114 0.001200 NO Predicted change in Energy=-2.601118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783832 0.705124 1.529351 2 6 0 0.788503 -0.706308 1.530432 3 6 0 1.112043 -1.367169 0.360044 4 6 0 1.103824 1.365126 0.357080 5 1 0 0.315478 1.243992 2.349082 6 1 0 0.324807 -1.246942 2.351709 7 1 0 0.976269 -2.446348 0.308091 8 1 0 0.964287 2.443768 0.303807 9 6 0 2.116469 0.779850 -0.605247 10 1 0 1.951774 1.176504 -1.616047 11 1 0 3.112172 1.139039 -0.310824 12 6 0 2.114153 -0.778153 -0.610741 13 1 0 3.113003 -1.142024 -0.333089 14 1 0 1.934899 -1.167841 -1.621914 15 6 0 -2.579635 0.003453 0.173004 16 6 0 -0.714673 0.689572 -0.872671 17 6 0 -0.718050 -0.693527 -0.870187 18 1 0 -3.469081 0.002586 -0.481846 19 1 0 -0.386385 1.340845 -1.671216 20 1 0 -0.388453 -1.351746 -1.662229 21 1 0 -2.877284 0.006531 1.225362 22 8 0 -1.780328 1.145818 -0.099448 23 8 0 -1.783203 -1.142396 -0.093142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401957 1.382470 0.000000 4 C 1.382829 2.401462 2.732309 0.000000 5 H 1.087058 2.167398 3.377714 2.145748 0.000000 6 H 2.167380 1.087104 2.144976 3.377619 2.490953 7 H 3.385304 2.134739 1.088927 3.813923 4.268595 8 H 2.134808 3.385039 3.814215 1.088934 2.458366 9 C 2.517541 2.921179 2.559365 1.514618 3.490996 10 H 3.388188 3.846883 3.328717 2.155882 4.290019 11 H 2.999283 3.492129 3.275921 2.128538 3.861038 12 C 2.924014 2.519351 1.514460 2.559509 4.010593 13 H 3.507944 3.010956 2.129546 3.286173 4.551182 14 H 3.842320 3.385930 2.155222 3.320094 4.920191 15 C 3.693904 3.700098 3.942344 3.931401 3.828307 16 C 2.831160 3.159576 3.014409 2.296866 3.427577 17 C 3.157476 2.834226 2.305755 3.010558 3.896903 18 H 4.756652 4.762228 4.855070 4.844768 4.886526 19 H 3.466580 3.977655 3.701978 2.517002 4.082253 20 H 3.973807 3.463365 2.518197 3.699445 4.829492 21 H 3.739547 3.746892 4.307036 4.295220 3.603857 22 O 3.069546 3.561709 3.859022 2.928285 3.224491 23 O 3.554642 3.072431 2.939107 3.850363 4.007963 6 7 8 9 10 6 H 0.000000 7 H 2.457509 0.000000 8 H 4.268979 4.890133 0.000000 9 C 4.007684 3.541553 2.218676 0.000000 10 H 4.925769 4.216513 2.503384 1.098260 0.000000 11 H 4.533365 4.219021 2.587180 1.098693 1.746864 12 C 3.492511 2.218537 3.541097 1.558015 2.204017 13 H 3.872103 2.584184 4.228537 2.181915 2.893097 14 H 4.288162 2.505688 4.206449 2.204559 2.344414 15 C 3.840055 4.320212 4.304838 4.823055 5.011030 16 C 3.902208 3.753330 2.698187 2.845177 2.810632 17 C 3.431390 2.707664 3.748485 3.205547 3.343843 18 H 4.897340 5.136382 5.121658 5.640721 5.661287 19 H 4.835944 4.485233 2.634667 2.777639 2.344576 20 H 4.078164 2.634916 4.483429 3.454786 3.445409 21 H 3.618458 4.659171 4.641881 5.374637 5.723831 22 O 4.020580 4.546270 3.062712 3.946491 4.028598 23 O 3.229850 3.078306 4.535068 4.377753 4.652590 11 12 13 14 15 11 H 0.000000 12 C 2.182113 0.000000 13 H 2.281171 1.098724 0.000000 14 H 2.902865 1.098390 1.746330 0.000000 15 C 5.824115 4.822532 5.828755 4.997468 0.000000 16 C 3.893897 3.197668 4.277499 3.321383 2.245502 17 C 4.282731 2.845320 3.894431 2.797893 2.244889 18 H 6.680843 5.639031 6.682522 5.645588 1.104511 19 H 3.759161 3.444916 4.494545 3.418230 3.162295 20 H 4.503851 2.774468 3.751105 2.330968 3.163215 21 H 6.286177 5.376006 6.295354 5.713426 1.093645 22 O 4.897069 4.373793 5.406801 4.633987 1.420605 23 O 5.405278 3.948413 4.902082 4.020208 1.420601 16 17 18 19 20 16 C 0.000000 17 C 1.383105 0.000000 18 H 2.865564 2.864185 0.000000 19 H 1.081482 2.211406 3.564906 0.000000 20 H 2.212872 1.081303 3.566201 2.692606 0.000000 21 H 3.089526 3.089287 1.806875 4.046620 4.046897 22 O 1.393432 2.259571 2.074872 2.109874 3.258439 23 O 2.259542 1.392779 2.074671 3.256978 2.109785 21 22 23 21 H 0.000000 22 O 2.063106 0.000000 23 O 2.062885 2.288224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812644 -0.701587 1.468753 2 6 0 -0.818998 0.709834 1.465540 3 6 0 -1.109075 1.366879 0.284282 4 6 0 -1.097572 -1.365400 0.289607 5 1 0 -0.367741 -1.237479 2.303365 6 1 0 -0.380061 1.253439 2.298381 7 1 0 -0.973110 2.446072 0.233128 8 1 0 -0.955278 -2.444017 0.243600 9 6 0 -2.082434 -0.784202 -0.703531 10 1 0 -1.887894 -1.183588 -1.707932 11 1 0 -3.085871 -1.143783 -0.437184 12 6 0 -2.081784 0.773780 -0.713545 13 1 0 -3.088726 1.137202 -0.466182 14 1 0 -1.873602 1.160749 -1.720211 15 6 0 2.588089 0.000360 0.208906 16 6 0 0.755190 -0.691143 -0.888630 17 6 0 0.756873 0.691960 -0.890123 18 1 0 3.496235 0.000440 -0.419754 19 1 0 0.451071 -1.345149 -1.694477 20 1 0 0.449721 1.347457 -1.693366 21 1 0 2.854953 0.000720 1.269493 22 8 0 1.798398 -1.143796 -0.083350 23 8 0 1.798407 1.144428 -0.083703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529453 0.9984754 0.9270622 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 649.0640255869 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005791 0.000559 0.001447 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584238 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051427 -0.000022242 0.000011649 2 6 -0.000027916 0.000031720 0.000075105 3 6 -0.000043564 -0.000149795 -0.000093608 4 6 0.000092147 0.000171038 0.000053878 5 1 -0.000014749 -0.000002212 -0.000001648 6 1 -0.000013263 0.000009815 -0.000005700 7 1 0.000026797 -0.000011852 0.000027215 8 1 -0.000021367 0.000000233 -0.000006744 9 6 -0.000060630 -0.000177664 -0.000074716 10 1 -0.000009013 -0.000031689 -0.000024089 11 1 0.000028132 -0.000063817 0.000011423 12 6 0.000054313 0.000143331 -0.000022183 13 1 0.000011683 0.000048024 0.000046957 14 1 0.000011910 0.000054153 -0.000018267 15 6 0.000057490 0.000105241 -0.000211838 16 6 -0.000232981 0.000202137 0.000016561 17 6 -0.000190899 -0.000234354 0.000144737 18 1 -0.000027339 0.000001014 0.000029788 19 1 0.000049358 0.000006516 0.000038255 20 1 -0.000053204 0.000033396 -0.000032799 21 1 0.000073064 0.000003736 -0.000014513 22 8 0.000083986 -0.000079402 0.000034159 23 8 0.000257469 -0.000037328 0.000016377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257469 RMS 0.000087826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264150 RMS 0.000045457 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00065 0.00242 0.00416 0.00454 Eigenvalues --- 0.01344 0.01453 0.01499 0.01610 0.02304 Eigenvalues --- 0.02371 0.02529 0.02848 0.03210 0.03489 Eigenvalues --- 0.03607 0.04080 0.04362 0.04644 0.05188 Eigenvalues --- 0.05189 0.05475 0.07185 0.07201 0.07503 Eigenvalues --- 0.07534 0.07949 0.08524 0.09178 0.09438 Eigenvalues --- 0.09607 0.10204 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12630 0.14564 0.18600 0.18979 Eigenvalues --- 0.23119 0.25513 0.25808 0.25891 0.28660 Eigenvalues --- 0.29151 0.29885 0.30413 0.31510 0.31912 Eigenvalues --- 0.31970 0.32766 0.33988 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37667 0.38792 0.39181 Eigenvalues --- 0.41530 0.41588 0.43841 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D75 D79 1 0.56287 0.56212 -0.17444 0.17358 0.15635 D82 R21 D12 D6 D17 1 -0.15555 -0.12335 -0.11806 0.11677 0.11289 RFO step: Lambda0=4.271282633D-11 Lambda=-4.77360895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406308 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00003 0.00000 0.00007 0.00007 2.66730 R2 2.61317 0.00005 0.00000 -0.00041 -0.00041 2.61276 R3 2.05424 0.00000 0.00000 0.00009 0.00009 2.05433 R4 2.61249 0.00010 0.00000 0.00086 0.00086 2.61335 R5 2.05433 0.00000 0.00000 -0.00007 -0.00007 2.05426 R6 2.05777 0.00001 0.00000 0.00002 0.00002 2.05780 R7 2.86191 0.00007 0.00000 0.00040 0.00040 2.86231 R8 4.35725 -0.00001 0.00000 -0.01187 -0.01188 4.34537 R9 2.05779 0.00000 0.00000 -0.00005 -0.00005 2.05774 R10 2.86221 0.00008 0.00000 -0.00011 -0.00011 2.86210 R11 4.34045 -0.00001 0.00000 0.01230 0.01230 4.35275 R12 2.07541 0.00001 0.00000 0.00010 0.00010 2.07551 R13 2.07623 0.00001 0.00000 0.00011 0.00011 2.07634 R14 2.94422 -0.00016 0.00000 -0.00056 -0.00057 2.94365 R15 2.07629 0.00001 0.00000 -0.00005 -0.00005 2.07624 R16 2.07566 -0.00001 0.00000 -0.00010 -0.00010 2.07555 R17 2.08722 0.00001 0.00000 -0.00002 -0.00002 2.08720 R18 2.06669 -0.00004 0.00000 -0.00013 -0.00013 2.06656 R19 2.68455 -0.00009 0.00000 -0.00007 -0.00007 2.68449 R20 2.68455 0.00005 0.00000 -0.00006 -0.00006 2.68449 R21 2.61369 0.00016 0.00000 0.00052 0.00052 2.61421 R22 2.04370 -0.00001 0.00000 -0.00027 -0.00027 2.04343 R23 2.63321 -0.00019 0.00000 -0.00177 -0.00177 2.63144 R24 2.04337 -0.00001 0.00000 0.00026 0.00026 2.04362 R25 2.63197 -0.00026 0.00000 0.00024 0.00024 2.63221 A1 2.06822 0.00001 0.00000 0.00091 0.00091 2.06913 A2 2.09043 0.00000 0.00000 -0.00019 -0.00019 2.09023 A3 2.09713 0.00000 0.00000 -0.00043 -0.00043 2.09670 A4 2.06935 0.00000 0.00000 -0.00065 -0.00065 2.06870 A5 2.09034 0.00000 0.00000 -0.00006 -0.00005 2.09028 A6 2.09632 0.00001 0.00000 0.00042 0.00042 2.09674 A7 2.07711 0.00001 0.00000 -0.00027 -0.00027 2.07685 A8 2.10786 -0.00004 0.00000 -0.00196 -0.00198 2.10588 A9 1.69742 -0.00004 0.00000 0.00221 0.00221 1.69964 A10 2.02347 0.00003 0.00000 -0.00005 -0.00005 2.02342 A11 1.73668 0.00001 0.00000 -0.00041 -0.00040 1.73627 A12 1.64041 0.00003 0.00000 0.00370 0.00370 1.64410 A13 2.07669 0.00000 0.00000 0.00062 0.00062 2.07731 A14 2.10470 -0.00003 0.00000 0.00138 0.00137 2.10606 A15 1.70146 -0.00004 0.00000 -0.00306 -0.00306 1.69840 A16 2.02345 0.00004 0.00000 0.00046 0.00045 2.02391 A17 1.73523 0.00000 0.00000 0.00040 0.00040 1.73563 A18 1.64638 0.00001 0.00000 -0.00315 -0.00315 1.64323 A19 1.92297 0.00002 0.00000 -0.00007 -0.00007 1.92291 A20 1.88527 0.00000 0.00000 0.00055 0.00055 1.88583 A21 1.96889 0.00005 0.00000 0.00038 0.00036 1.96925 A22 1.83844 0.00002 0.00000 -0.00027 -0.00027 1.83817 A23 1.93659 -0.00003 0.00000 0.00014 0.00014 1.93674 A24 1.90627 -0.00006 0.00000 -0.00076 -0.00076 1.90551 A25 1.96888 0.00004 0.00000 0.00021 0.00019 1.96906 A26 1.88679 0.00000 0.00000 -0.00076 -0.00076 1.88603 A27 1.92212 0.00002 0.00000 0.00056 0.00057 1.92268 A28 1.90597 -0.00003 0.00000 -0.00029 -0.00029 1.90568 A29 1.93721 -0.00005 0.00000 -0.00050 -0.00050 1.93671 A30 1.83745 0.00003 0.00000 0.00081 0.00081 1.83826 A31 1.92980 0.00001 0.00000 0.00011 0.00011 1.92990 A32 1.91773 0.00002 0.00000 0.00026 0.00026 1.91799 A33 1.91746 0.00002 0.00000 0.00047 0.00047 1.91793 A34 1.91284 -0.00008 0.00000 -0.00088 -0.00088 1.91196 A35 1.91254 -0.00007 0.00000 -0.00026 -0.00026 1.91227 A36 1.87260 0.00011 0.00000 0.00031 0.00031 1.87291 A37 1.87035 0.00000 0.00000 -0.00300 -0.00300 1.86735 A38 1.54867 0.00000 0.00000 -0.00454 -0.00453 1.54414 A39 1.78451 -0.00004 0.00000 0.00082 0.00082 1.78533 A40 2.21964 -0.00001 0.00000 0.00210 0.00208 2.22172 A41 1.90134 0.00001 0.00000 0.00074 0.00074 1.90208 A42 2.03164 0.00001 0.00000 0.00104 0.00103 2.03267 A43 1.86625 -0.00001 0.00000 0.00307 0.00306 1.86932 A44 1.54183 0.00004 0.00000 0.00480 0.00481 1.54664 A45 1.78766 -0.00006 0.00000 -0.00130 -0.00129 1.78637 A46 2.22266 -0.00003 0.00000 -0.00255 -0.00257 2.22008 A47 1.90197 0.00004 0.00000 -0.00059 -0.00059 1.90138 A48 2.03263 0.00001 0.00000 -0.00062 -0.00063 2.03200 A49 1.84775 -0.00008 0.00000 -0.00029 -0.00029 1.84746 A50 1.84764 -0.00010 0.00000 0.00000 0.00000 1.84764 D1 -0.00046 0.00000 0.00000 -0.00114 -0.00114 -0.00160 D2 -2.89406 -0.00001 0.00000 0.00007 0.00007 -2.89399 D3 2.89222 0.00001 0.00000 0.00007 0.00008 2.89230 D4 -0.00138 0.00000 0.00000 0.00128 0.00128 -0.00009 D5 2.98877 0.00000 0.00000 -0.00233 -0.00233 2.98644 D6 -0.58438 0.00004 0.00000 0.00420 0.00420 -0.58018 D7 1.15335 0.00003 0.00000 -0.00111 -0.00111 1.15224 D8 0.09707 -0.00001 0.00000 -0.00359 -0.00359 0.09348 D9 2.80711 0.00003 0.00000 0.00294 0.00294 2.81005 D10 -1.73835 0.00001 0.00000 -0.00237 -0.00237 -1.74072 D11 -2.98518 -0.00002 0.00000 -0.00230 -0.00230 -2.98748 D12 0.57846 -0.00002 0.00000 0.00382 0.00381 0.58227 D13 -1.15040 -0.00003 0.00000 -0.00150 -0.00150 -1.15190 D14 -0.09246 -0.00001 0.00000 -0.00358 -0.00358 -0.09604 D15 -2.81200 -0.00001 0.00000 0.00253 0.00253 -2.80947 D16 1.74232 -0.00002 0.00000 -0.00278 -0.00278 1.73954 D17 -0.54084 0.00001 0.00000 -0.00977 -0.00976 -0.55061 D18 1.56852 -0.00001 0.00000 -0.01052 -0.01052 1.55800 D19 -2.71581 0.00003 0.00000 -0.00969 -0.00969 -2.72549 D20 3.01048 0.00001 0.00000 -0.00380 -0.00380 3.00667 D21 -1.16334 -0.00001 0.00000 -0.00456 -0.00456 -1.16790 D22 0.83551 0.00003 0.00000 -0.00372 -0.00372 0.83178 D23 1.21994 -0.00003 0.00000 -0.00524 -0.00524 1.21470 D24 -2.95387 -0.00005 0.00000 -0.00599 -0.00600 -2.95987 D25 -0.95502 0.00000 0.00000 -0.00516 -0.00516 -0.96018 D26 1.00006 0.00001 0.00000 -0.00290 -0.00291 0.99715 D27 -3.03644 -0.00001 0.00000 -0.00323 -0.00322 -3.03966 D28 -0.99878 0.00000 0.00000 -0.00285 -0.00285 -1.00163 D29 3.11419 0.00001 0.00000 -0.00268 -0.00268 3.11150 D30 -0.92231 -0.00001 0.00000 -0.00300 -0.00300 -0.92531 D31 1.11535 0.00000 0.00000 -0.00263 -0.00263 1.11272 D32 -1.12448 0.00005 0.00000 -0.00197 -0.00197 -1.12645 D33 1.12221 0.00003 0.00000 -0.00229 -0.00228 1.11993 D34 -3.12332 0.00004 0.00000 -0.00192 -0.00192 -3.12523 D35 2.73575 -0.00003 0.00000 -0.00969 -0.00969 2.72606 D36 -1.54779 0.00001 0.00000 -0.00974 -0.00974 -1.55753 D37 0.56093 -0.00004 0.00000 -0.01009 -0.01009 0.55084 D38 -0.82486 0.00000 0.00000 -0.00332 -0.00332 -0.82818 D39 1.17479 0.00003 0.00000 -0.00338 -0.00337 1.17142 D40 -2.99968 -0.00001 0.00000 -0.00372 -0.00372 -3.00340 D41 0.96711 0.00001 0.00000 -0.00441 -0.00441 0.96271 D42 2.96676 0.00005 0.00000 -0.00446 -0.00446 2.96230 D43 -1.20771 0.00000 0.00000 -0.00481 -0.00481 -1.21251 D44 -0.99249 -0.00002 0.00000 -0.00299 -0.00299 -0.99548 D45 3.04381 -0.00001 0.00000 -0.00286 -0.00287 3.04094 D46 1.00584 -0.00002 0.00000 -0.00295 -0.00295 1.00289 D47 -3.10691 -0.00001 0.00000 -0.00291 -0.00290 -3.10982 D48 0.92938 0.00000 0.00000 -0.00278 -0.00278 0.92660 D49 -1.10859 -0.00001 0.00000 -0.00286 -0.00286 -1.11145 D50 1.13066 -0.00005 0.00000 -0.00273 -0.00273 1.12793 D51 -1.11623 -0.00004 0.00000 -0.00260 -0.00261 -1.11884 D52 3.12899 -0.00005 0.00000 -0.00268 -0.00268 3.12630 D53 -0.01260 0.00002 0.00000 0.01199 0.01200 -0.00061 D54 -2.11099 0.00002 0.00000 0.01302 0.01303 -2.09797 D55 2.15409 0.00004 0.00000 0.01250 0.01250 2.16659 D56 -2.17996 -0.00001 0.00000 0.01170 0.01171 -2.16825 D57 2.00483 -0.00001 0.00000 0.01273 0.01274 2.01757 D58 -0.01326 0.00000 0.00000 0.01221 0.01221 -0.00105 D59 2.08410 0.00001 0.00000 0.01241 0.01241 2.09650 D60 -0.01430 0.00001 0.00000 0.01344 0.01344 -0.00086 D61 -2.03240 0.00003 0.00000 0.01291 0.01291 -2.01948 D62 -1.78652 -0.00005 0.00000 -0.00032 -0.00032 -1.78684 D63 2.37279 -0.00002 0.00000 -0.00005 -0.00005 2.37275 D64 0.29745 0.00005 0.00000 0.00058 0.00058 0.29802 D65 1.78518 0.00004 0.00000 0.00220 0.00220 1.78738 D66 -2.37452 0.00002 0.00000 0.00246 0.00246 -2.37206 D67 -0.29897 -0.00006 0.00000 0.00144 0.00144 -0.29753 D68 -0.00452 0.00000 0.00000 0.00357 0.00357 -0.00094 D69 -1.77075 -0.00003 0.00000 -0.00426 -0.00425 -1.77499 D70 1.91585 -0.00006 0.00000 0.00328 0.00328 1.91913 D71 1.77291 0.00000 0.00000 -0.00404 -0.00405 1.76887 D72 0.00668 -0.00003 0.00000 -0.01187 -0.01187 -0.00518 D73 -2.58991 -0.00006 0.00000 -0.00433 -0.00434 -2.59424 D74 -1.92292 0.00004 0.00000 0.00372 0.00372 -1.91920 D75 2.59403 0.00001 0.00000 -0.00411 -0.00410 2.58993 D76 -0.00256 -0.00002 0.00000 0.00343 0.00343 0.00087 D77 -2.15865 0.00000 0.00000 0.00030 0.00030 -2.15835 D78 -0.18319 -0.00001 0.00000 -0.00240 -0.00240 -0.18559 D79 2.47116 0.00002 0.00000 0.00481 0.00481 2.47597 D80 2.15979 0.00000 0.00000 -0.00038 -0.00038 2.15941 D81 0.18723 0.00003 0.00000 -0.00300 -0.00300 0.18423 D82 -2.47598 0.00002 0.00000 0.00430 0.00431 -2.47167 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020631 0.001800 NO RMS Displacement 0.004063 0.001200 NO Predicted change in Energy=-2.394149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785417 0.705993 1.529437 2 6 0 0.785663 -0.705484 1.529572 3 6 0 1.107124 -1.365999 0.357880 4 6 0 1.108378 1.366777 0.358676 5 1 0 0.318903 1.245619 2.349782 6 1 0 0.319444 -1.245143 2.350012 7 1 0 0.970085 -2.445013 0.305557 8 1 0 0.970170 2.445575 0.305571 9 6 0 2.115918 0.779065 -0.607422 10 1 0 1.945480 1.172750 -1.618488 11 1 0 3.113376 1.139222 -0.319988 12 6 0 2.114957 -0.778649 -0.608306 13 1 0 3.112110 -1.140526 -0.322171 14 1 0 1.942963 -1.170959 -1.619668 15 6 0 -2.579037 0.000096 0.173356 16 6 0 -0.717147 0.690793 -0.872599 17 6 0 -0.716245 -0.692587 -0.870698 18 1 0 -3.469496 -0.000794 -0.480098 19 1 0 -0.386858 1.345125 -1.667614 20 1 0 -0.388785 -1.347326 -1.666687 21 1 0 -2.874914 0.001475 1.226144 22 8 0 -1.781667 1.144086 -0.097762 23 8 0 -1.781421 -1.144343 -0.095129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411477 0.000000 3 C 2.401914 1.382924 0.000000 4 C 1.382614 2.401959 2.732776 0.000000 5 H 1.087105 2.167352 3.377797 2.145333 0.000000 6 H 2.167350 1.087068 2.145609 3.377865 2.490763 7 H 3.385384 2.134991 1.088940 3.814668 4.268918 8 H 2.134977 3.385468 3.814392 1.088911 2.458219 9 C 2.518281 2.922363 2.559448 1.514559 3.491703 10 H 3.387188 3.844895 3.324773 2.155821 4.289316 11 H 3.004573 3.498866 3.280348 2.128940 3.866274 12 C 2.922634 2.518511 1.514669 2.559514 4.009209 13 H 3.500227 3.005090 2.129149 3.281016 4.542580 14 H 3.844441 3.387288 2.155774 3.324226 4.922799 15 C 3.695511 3.695724 3.935486 3.936901 3.832259 16 C 2.833321 3.158869 3.012049 2.303374 3.430010 17 C 3.157794 2.831464 2.299470 3.013567 3.898674 18 H 4.758368 4.758334 4.848860 4.850847 4.890166 19 H 3.464658 3.975148 3.699298 2.518342 4.080131 20 H 3.976189 3.465164 2.517333 3.702694 4.832826 21 H 3.739833 3.740546 4.298895 4.299205 3.607065 22 O 3.070769 3.558133 3.853992 2.934329 3.226945 23 O 3.556911 3.069556 2.932242 3.855204 4.012588 6 7 8 9 10 6 H 0.000000 7 H 2.458215 0.000000 8 H 4.269027 4.890588 0.000000 9 C 4.008885 3.541348 2.218908 0.000000 10 H 4.923332 4.212072 2.504660 1.098314 0.000000 11 H 4.540943 4.222765 2.586738 1.098751 1.746771 12 C 3.491867 2.218703 3.541374 1.557715 2.203894 13 H 3.866587 2.585343 4.223990 2.181421 2.897017 14 H 4.289485 2.505233 4.210961 2.203894 2.343710 15 C 3.832707 4.311879 4.312160 4.822760 5.005705 16 C 3.899692 3.750744 2.704512 2.846818 2.806816 17 C 3.427965 2.701533 3.751755 3.202534 3.335184 18 H 4.890194 5.128483 5.129584 5.641032 5.656421 19 H 4.832150 4.483285 2.635522 2.776386 2.339215 20 H 4.079939 2.634613 4.485829 3.452118 3.435389 21 H 3.608470 4.649387 4.648199 5.373548 5.718393 22 O 4.014310 4.540533 3.070694 3.947679 4.025550 23 O 3.225292 3.069703 4.540851 4.376208 4.645356 11 12 13 14 15 11 H 0.000000 12 C 2.181330 0.000000 13 H 2.279750 1.098700 0.000000 14 H 2.897580 1.098336 1.746805 0.000000 15 C 5.826197 4.821931 5.825438 5.003478 0.000000 16 C 3.896072 3.201551 4.280177 3.331730 2.244486 17 C 4.280748 2.844637 3.893306 2.803780 2.244962 18 H 6.682775 5.639824 6.681427 5.653549 1.104500 19 H 3.756346 3.448424 4.497939 3.429438 3.162898 20 H 4.501295 2.777100 3.755896 2.338881 3.162042 21 H 6.288451 5.373324 6.288553 5.717096 1.093575 22 O 4.900088 4.375071 5.405448 4.642036 1.420570 23 O 5.405948 3.947005 4.898797 4.024422 1.420569 16 17 18 19 20 16 C 0.000000 17 C 1.383382 0.000000 18 H 2.864921 2.865578 0.000000 19 H 1.081337 2.212655 3.567120 0.000000 20 H 2.211861 1.081439 3.565378 2.692452 0.000000 21 H 3.088015 3.088417 1.806874 4.045943 4.045809 22 O 1.392497 2.259629 2.075017 2.109584 3.257112 23 O 2.259394 1.392908 2.074970 3.258062 2.109605 21 22 23 21 H 0.000000 22 O 2.062396 0.000000 23 O 2.062616 2.288430 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815119 -0.705696 1.466966 2 6 0 -0.814990 0.705781 1.466994 3 6 0 -1.102145 1.366290 0.286423 4 6 0 -1.104154 -1.366486 0.287373 5 1 0 -0.372746 -1.245383 2.300538 6 1 0 -0.372625 1.245380 2.300578 7 1 0 -0.963356 2.445264 0.238022 8 1 0 -0.964753 -2.445324 0.238377 9 6 0 -2.083084 -0.778581 -0.707590 10 1 0 -1.883489 -1.172389 -1.713258 11 1 0 -3.088558 -1.138450 -0.449191 12 6 0 -2.081680 0.779133 -0.708555 13 1 0 -3.086617 1.141298 -0.451496 14 1 0 -1.880311 1.171318 -1.714528 15 6 0 2.587452 -0.000800 0.209018 16 6 0 0.756506 -0.691083 -0.890467 17 6 0 0.755920 0.692297 -0.888690 18 1 0 3.496494 -0.000198 -0.418327 19 1 0 0.449246 -1.345389 -1.694684 20 1 0 0.451867 1.347061 -1.693890 21 1 0 2.852659 -0.002175 1.269947 22 8 0 1.797976 -1.144599 -0.085040 23 8 0 1.798268 1.143830 -0.082575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529691 0.9986783 0.9271632 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 649.0887476245 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001336 -0.000069 0.000632 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585960 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000006600 -0.000013967 0.000056201 2 6 -0.000020165 -0.000016065 -0.000086513 3 6 0.000031283 -0.000002827 0.000098484 4 6 -0.000028814 0.000020409 -0.000057314 5 1 -0.000008045 -0.000007886 -0.000009216 6 1 -0.000008585 -0.000002731 -0.000001565 7 1 -0.000015779 0.000003779 -0.000000004 8 1 0.000029756 0.000007138 0.000028439 9 6 0.000038510 -0.000012369 -0.000004991 10 1 -0.000008542 -0.000005446 -0.000003732 11 1 -0.000005279 -0.000002063 -0.000010026 12 6 -0.000034833 0.000027213 -0.000013905 13 1 0.000002246 0.000003020 0.000006580 14 1 0.000001753 0.000007022 -0.000000781 15 6 -0.000040128 -0.000047964 0.000038670 16 6 0.000138947 -0.000035526 -0.000005298 17 6 -0.000080693 0.000043709 -0.000146363 18 1 0.000004845 0.000013377 -0.000006516 19 1 -0.000039379 -0.000019423 -0.000033072 20 1 0.000046841 -0.000005252 0.000021481 21 1 -0.000020962 -0.000014075 0.000015503 22 8 -0.000013530 0.000011643 0.000042392 23 8 0.000037152 0.000048286 0.000071546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146363 RMS 0.000039353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075651 RMS 0.000017037 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00063 0.00270 0.00421 0.00559 Eigenvalues --- 0.01347 0.01459 0.01498 0.01615 0.02304 Eigenvalues --- 0.02379 0.02531 0.02865 0.03194 0.03524 Eigenvalues --- 0.03617 0.04080 0.04362 0.04648 0.05183 Eigenvalues --- 0.05189 0.05476 0.07112 0.07201 0.07504 Eigenvalues --- 0.07510 0.07951 0.08524 0.09147 0.09452 Eigenvalues --- 0.09614 0.10221 0.10656 0.10967 0.11805 Eigenvalues --- 0.11868 0.12636 0.14567 0.18600 0.18977 Eigenvalues --- 0.23121 0.25501 0.25812 0.25893 0.28660 Eigenvalues --- 0.29177 0.29885 0.30414 0.31510 0.31911 Eigenvalues --- 0.31956 0.32772 0.33996 0.35270 0.35273 Eigenvalues --- 0.35974 0.36064 0.37821 0.38792 0.39238 Eigenvalues --- 0.41562 0.41585 0.43841 Eigenvectors required to have negative eigenvalues: R11 R8 D73 D75 D79 1 0.56652 0.56095 -0.17414 0.17090 0.15774 D82 R21 D6 D12 D71 1 -0.15496 -0.12259 0.11739 -0.11652 -0.11439 RFO step: Lambda0=5.692998746D-09 Lambda=-8.61635046D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057334 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66730 -0.00001 0.00000 -0.00003 -0.00003 2.66727 R2 2.61276 0.00004 0.00000 0.00025 0.00025 2.61302 R3 2.05433 -0.00001 0.00000 -0.00004 -0.00004 2.05429 R4 2.61335 -0.00007 0.00000 -0.00028 -0.00028 2.61307 R5 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R6 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R7 2.86231 0.00001 0.00000 -0.00006 -0.00006 2.86224 R8 4.34537 -0.00001 0.00000 0.00262 0.00262 4.34799 R9 2.05774 0.00000 0.00000 0.00002 0.00002 2.05776 R10 2.86210 0.00001 0.00000 0.00011 0.00011 2.86221 R11 4.35275 -0.00001 0.00000 -0.00331 -0.00331 4.34944 R12 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R13 2.07634 -0.00001 0.00000 -0.00004 -0.00004 2.07629 R14 2.94365 -0.00001 0.00000 -0.00007 -0.00007 2.94358 R15 2.07624 0.00000 0.00000 0.00004 0.00004 2.07628 R16 2.07555 0.00000 0.00000 -0.00001 -0.00001 2.07554 R17 2.08720 0.00000 0.00000 0.00002 0.00002 2.08723 R18 2.06656 0.00002 0.00000 0.00002 0.00002 2.06658 R19 2.68449 0.00004 0.00000 -0.00003 -0.00003 2.68446 R20 2.68449 -0.00001 0.00000 -0.00006 -0.00006 2.68443 R21 2.61421 -0.00006 0.00000 -0.00003 -0.00003 2.61418 R22 2.04343 0.00000 0.00000 0.00009 0.00009 2.04352 R23 2.63144 0.00008 0.00000 0.00064 0.00064 2.63208 R24 2.04362 0.00000 0.00000 -0.00007 -0.00007 2.04356 R25 2.63221 0.00003 0.00000 -0.00010 -0.00010 2.63212 A1 2.06913 -0.00001 0.00000 -0.00019 -0.00019 2.06894 A2 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A3 2.09670 0.00001 0.00000 0.00004 0.00004 2.09673 A4 2.06870 0.00002 0.00000 0.00021 0.00021 2.06891 A5 2.09028 -0.00001 0.00000 -0.00004 -0.00004 2.09025 A6 2.09674 -0.00001 0.00000 -0.00009 -0.00009 2.09666 A7 2.07685 -0.00001 0.00000 0.00010 0.00010 2.07694 A8 2.10588 0.00001 0.00000 0.00027 0.00027 2.10615 A9 1.69964 -0.00002 0.00000 -0.00086 -0.00086 1.69878 A10 2.02342 0.00001 0.00000 0.00017 0.00017 2.02359 A11 1.73627 0.00000 0.00000 -0.00004 -0.00004 1.73624 A12 1.64410 0.00000 0.00000 -0.00038 -0.00038 1.64372 A13 2.07731 -0.00001 0.00000 -0.00024 -0.00025 2.07707 A14 2.10606 0.00000 0.00000 -0.00018 -0.00018 2.10588 A15 1.69840 -0.00003 0.00000 0.00030 0.00030 1.69870 A16 2.02391 0.00000 0.00000 -0.00010 -0.00010 2.02381 A17 1.73563 0.00002 0.00000 0.00033 0.00033 1.73596 A18 1.64323 0.00001 0.00000 0.00066 0.00066 1.64389 A19 1.92291 0.00000 0.00000 -0.00006 -0.00006 1.92285 A20 1.88583 0.00001 0.00000 0.00004 0.00004 1.88586 A21 1.96925 -0.00002 0.00000 -0.00007 -0.00007 1.96918 A22 1.83817 0.00000 0.00000 0.00010 0.00010 1.83827 A23 1.93674 0.00001 0.00000 -0.00005 -0.00005 1.93669 A24 1.90551 0.00000 0.00000 0.00006 0.00006 1.90556 A25 1.96906 0.00002 0.00000 0.00010 0.00010 1.96916 A26 1.88603 -0.00001 0.00000 0.00000 0.00000 1.88603 A27 1.92268 0.00000 0.00000 0.00002 0.00002 1.92270 A28 1.90568 -0.00001 0.00000 -0.00007 -0.00007 1.90561 A29 1.93671 -0.00001 0.00000 -0.00001 -0.00001 1.93670 A30 1.83826 0.00000 0.00000 -0.00004 -0.00004 1.83821 A31 1.92990 0.00000 0.00000 0.00006 0.00006 1.92996 A32 1.91799 0.00000 0.00000 -0.00011 -0.00011 1.91789 A33 1.91793 0.00001 0.00000 0.00005 0.00005 1.91797 A34 1.91196 0.00003 0.00000 0.00028 0.00028 1.91224 A35 1.91227 0.00001 0.00000 -0.00007 -0.00006 1.91221 A36 1.87291 -0.00004 0.00000 -0.00022 -0.00022 1.87269 A37 1.86735 0.00001 0.00000 0.00087 0.00087 1.86822 A38 1.54414 0.00002 0.00000 0.00150 0.00150 1.54564 A39 1.78533 -0.00002 0.00000 -0.00032 -0.00032 1.78502 A40 2.22172 -0.00001 0.00000 -0.00064 -0.00064 2.22108 A41 1.90208 -0.00001 0.00000 -0.00038 -0.00038 1.90170 A42 2.03267 0.00002 0.00000 -0.00014 -0.00014 2.03253 A43 1.86932 0.00001 0.00000 -0.00082 -0.00082 1.86850 A44 1.54664 0.00000 0.00000 -0.00093 -0.00092 1.54572 A45 1.78637 -0.00005 0.00000 -0.00076 -0.00076 1.78562 A46 2.22008 0.00000 0.00000 0.00076 0.00076 2.22084 A47 1.90138 0.00000 0.00000 0.00016 0.00015 1.90153 A48 2.03200 0.00001 0.00000 0.00045 0.00044 2.03245 A49 1.84746 0.00001 0.00000 -0.00005 -0.00005 1.84741 A50 1.84764 0.00004 0.00000 -0.00017 -0.00017 1.84747 D1 -0.00160 0.00001 0.00000 0.00089 0.00089 -0.00071 D2 -2.89399 0.00000 0.00000 0.00049 0.00049 -2.89351 D3 2.89230 0.00000 0.00000 0.00029 0.00029 2.89259 D4 -0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00020 D5 2.98644 0.00000 0.00000 0.00062 0.00062 2.98706 D6 -0.58018 0.00000 0.00000 -0.00081 -0.00081 -0.58098 D7 1.15224 0.00000 0.00000 0.00012 0.00012 1.15236 D8 0.09348 0.00001 0.00000 0.00123 0.00123 0.09470 D9 2.81005 0.00001 0.00000 -0.00020 -0.00020 2.80985 D10 -1.74072 0.00001 0.00000 0.00073 0.00073 -1.74000 D11 -2.98748 0.00000 0.00000 0.00038 0.00038 -2.98710 D12 0.58227 -0.00002 0.00000 -0.00108 -0.00108 0.58119 D13 -1.15190 -0.00001 0.00000 -0.00016 -0.00016 -1.15206 D14 -0.09604 0.00001 0.00000 0.00079 0.00079 -0.09525 D15 -2.80947 -0.00001 0.00000 -0.00067 -0.00067 -2.81014 D16 1.73954 -0.00001 0.00000 0.00025 0.00025 1.73979 D17 -0.55061 0.00001 0.00000 0.00116 0.00116 -0.54945 D18 1.55800 0.00001 0.00000 0.00113 0.00113 1.55913 D19 -2.72549 0.00001 0.00000 0.00109 0.00109 -2.72441 D20 3.00667 0.00000 0.00000 -0.00024 -0.00024 3.00643 D21 -1.16790 -0.00001 0.00000 -0.00027 -0.00027 -1.16817 D22 0.83178 0.00000 0.00000 -0.00031 -0.00031 0.83148 D23 1.21470 0.00000 0.00000 -0.00003 -0.00003 1.21467 D24 -2.95987 -0.00001 0.00000 -0.00006 -0.00006 -2.95993 D25 -0.96018 0.00000 0.00000 -0.00010 -0.00010 -0.96028 D26 0.99715 0.00001 0.00000 0.00021 0.00021 0.99736 D27 -3.03966 0.00001 0.00000 0.00050 0.00050 -3.03916 D28 -1.00163 0.00002 0.00000 0.00068 0.00068 -1.00096 D29 3.11150 -0.00001 0.00000 0.00006 0.00006 3.11157 D30 -0.92531 0.00000 0.00000 0.00035 0.00035 -0.92495 D31 1.11272 0.00001 0.00000 0.00053 0.00053 1.11325 D32 -1.12645 0.00000 0.00000 0.00015 0.00015 -1.12630 D33 1.11993 0.00000 0.00000 0.00044 0.00044 1.12036 D34 -3.12523 0.00002 0.00000 0.00062 0.00062 -3.12462 D35 2.72606 -0.00001 0.00000 0.00075 0.00075 2.72681 D36 -1.55753 -0.00001 0.00000 0.00085 0.00085 -1.55668 D37 0.55084 -0.00001 0.00000 0.00090 0.00090 0.55174 D38 -0.82818 -0.00002 0.00000 -0.00067 -0.00067 -0.82885 D39 1.17142 -0.00001 0.00000 -0.00057 -0.00057 1.17085 D40 -3.00340 -0.00001 0.00000 -0.00052 -0.00052 -3.00392 D41 0.96271 0.00001 0.00000 0.00002 0.00002 0.96273 D42 2.96230 0.00002 0.00000 0.00012 0.00012 2.96242 D43 -1.21251 0.00001 0.00000 0.00017 0.00017 -1.21234 D44 -0.99548 0.00000 0.00000 0.00001 0.00001 -0.99547 D45 3.04094 0.00000 0.00000 -0.00005 -0.00005 3.04089 D46 1.00289 -0.00002 0.00000 -0.00023 -0.00023 1.00266 D47 -3.10982 0.00001 0.00000 0.00010 0.00010 -3.10972 D48 0.92660 0.00001 0.00000 0.00004 0.00004 0.92664 D49 -1.11145 -0.00001 0.00000 -0.00014 -0.00014 -1.11158 D50 1.12793 0.00000 0.00000 0.00000 0.00000 1.12793 D51 -1.11884 0.00000 0.00000 -0.00006 -0.00006 -1.11889 D52 3.12630 -0.00002 0.00000 -0.00024 -0.00024 3.12607 D53 -0.00061 0.00000 0.00000 -0.00103 -0.00103 -0.00163 D54 -2.09797 0.00000 0.00000 -0.00104 -0.00104 -2.09901 D55 2.16659 0.00000 0.00000 -0.00094 -0.00094 2.16565 D56 -2.16825 0.00000 0.00000 -0.00087 -0.00087 -2.16912 D57 2.01757 0.00000 0.00000 -0.00088 -0.00088 2.01669 D58 -0.00105 0.00001 0.00000 -0.00078 -0.00078 -0.00183 D59 2.09650 0.00000 0.00000 -0.00099 -0.00099 2.09551 D60 -0.00086 0.00000 0.00000 -0.00100 -0.00100 -0.00186 D61 -2.01948 0.00000 0.00000 -0.00090 -0.00090 -2.02039 D62 -1.78684 0.00000 0.00000 0.00165 0.00165 -1.78519 D63 2.37275 -0.00001 0.00000 0.00147 0.00147 2.37422 D64 0.29802 -0.00001 0.00000 0.00152 0.00152 0.29954 D65 1.78738 -0.00003 0.00000 -0.00244 -0.00244 1.78493 D66 -2.37206 -0.00002 0.00000 -0.00238 -0.00238 -2.37444 D67 -0.29753 0.00000 0.00000 -0.00221 -0.00221 -0.29974 D68 -0.00094 0.00001 0.00000 -0.00012 -0.00012 -0.00106 D69 -1.77499 0.00000 0.00000 0.00145 0.00145 -1.77354 D70 1.91913 -0.00004 0.00000 -0.00131 -0.00131 1.91783 D71 1.76887 0.00004 0.00000 0.00232 0.00232 1.77119 D72 -0.00518 0.00004 0.00000 0.00389 0.00389 -0.00130 D73 -2.59424 -0.00001 0.00000 0.00113 0.00113 -2.59311 D74 -1.91920 0.00004 0.00000 0.00001 0.00001 -1.91920 D75 2.58993 0.00003 0.00000 0.00157 0.00157 2.59150 D76 0.00087 -0.00001 0.00000 -0.00118 -0.00118 -0.00031 D77 -2.15835 0.00002 0.00000 -0.00091 -0.00091 -2.15926 D78 -0.18559 0.00001 0.00000 -0.00022 -0.00022 -0.18582 D79 2.47597 -0.00001 0.00000 -0.00243 -0.00243 2.47354 D80 2.15941 0.00000 0.00000 0.00088 0.00088 2.16029 D81 0.18423 0.00002 0.00000 0.00209 0.00209 0.18632 D82 -2.47167 -0.00002 0.00000 -0.00046 -0.00046 -2.47213 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002293 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-4.279678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785074 0.705786 1.529204 2 6 0 0.785645 -0.705673 1.529358 3 6 0 1.107939 -1.366320 0.358144 4 6 0 1.107656 1.366463 0.358119 5 1 0 0.318163 1.245322 2.349353 6 1 0 0.319339 -1.245401 2.349720 7 1 0 0.970821 -2.445311 0.305754 8 1 0 0.969703 2.445317 0.305287 9 6 0 2.115910 0.779009 -0.607482 10 1 0 1.945827 1.172653 -1.618624 11 1 0 3.113118 1.139358 -0.319511 12 6 0 2.115184 -0.778667 -0.608417 13 1 0 3.112566 -1.140335 -0.322746 14 1 0 1.942880 -1.170956 -1.619728 15 6 0 -2.578937 0.000529 0.173630 16 6 0 -0.716577 0.691006 -0.872088 17 6 0 -0.716705 -0.692361 -0.870835 18 1 0 -3.468568 -0.000104 -0.480973 19 1 0 -0.387614 1.344937 -1.668044 20 1 0 -0.388829 -1.347604 -1.666190 21 1 0 -2.876103 0.001643 1.226064 22 8 0 -1.781013 1.144334 -0.096549 23 8 0 -1.781060 -1.143871 -0.094086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411459 0.000000 3 C 2.401926 1.382777 0.000000 4 C 1.382749 2.401924 2.732784 0.000000 5 H 1.087083 2.167328 3.377771 2.145457 0.000000 6 H 2.167322 1.087079 2.145434 3.377833 2.490723 7 H 3.385373 2.134910 1.088930 3.814589 4.268845 8 H 2.134954 3.385405 3.814509 1.088920 2.458190 9 C 2.518315 2.922323 2.559468 1.514616 3.491735 10 H 3.387349 3.844987 3.325064 2.155831 4.289454 11 H 3.004251 3.498512 3.279997 2.128999 3.865985 12 C 2.922707 2.518548 1.514635 2.559470 4.009266 13 H 3.500729 3.005625 2.129133 3.281353 4.543145 14 H 3.844275 3.387097 2.155753 3.323849 4.922572 15 C 3.694799 3.695556 3.936417 3.935834 3.830988 16 C 2.832203 3.158216 3.012461 2.301625 3.428649 17 C 3.157585 2.831636 2.300856 3.012869 3.898099 18 H 4.757369 4.757898 4.849236 4.849063 4.888881 19 H 3.464983 3.975541 3.700410 2.518261 4.080138 20 H 3.975550 3.464534 2.517657 3.701818 4.831944 21 H 3.740578 3.741749 4.300837 4.299582 3.607194 22 O 3.069234 3.557223 3.854371 2.932656 3.224775 23 O 3.555467 3.068480 2.932629 3.853693 4.010658 6 7 8 9 10 6 H 0.000000 7 H 2.458051 0.000000 8 H 4.268967 4.890629 0.000000 9 C 4.008858 3.541394 2.218900 0.000000 10 H 4.923434 4.212307 2.504780 1.098313 0.000000 11 H 4.540603 4.222588 2.586528 1.098728 1.746817 12 C 3.491916 2.218779 3.541335 1.557676 2.203826 13 H 3.867200 2.585546 4.224120 2.181349 2.896635 14 H 4.289283 2.505267 4.210723 2.203848 2.343611 15 C 3.832455 4.312815 4.311284 4.822629 5.005951 16 C 3.899082 3.751148 2.703213 2.846180 2.806723 17 C 3.428004 2.702766 3.751301 3.202810 3.335647 18 H 4.889972 5.128953 5.128015 5.639984 5.655554 19 H 4.832397 4.484106 2.635751 2.777175 2.340315 20 H 4.079152 2.634800 4.485374 3.452110 3.435779 21 H 3.609511 4.651170 4.648613 5.374605 5.719661 22 O 4.013296 4.540924 3.069278 3.947217 4.025773 23 O 3.223999 3.070255 4.539655 4.375776 4.645448 11 12 13 14 15 11 H 0.000000 12 C 2.181320 0.000000 13 H 2.279696 1.098719 0.000000 14 H 2.897856 1.098331 1.746787 0.000000 15 C 5.825771 4.822190 5.825905 5.003532 0.000000 16 C 3.895243 3.201301 4.279944 3.331453 2.244698 17 C 4.280969 2.845331 3.894150 2.804155 2.244752 18 H 6.681545 5.639210 6.681055 5.652560 1.104513 19 H 3.757117 3.449130 4.498629 3.429760 3.162451 20 H 4.501350 2.777166 3.756005 2.338852 3.162115 21 H 6.289194 5.374676 6.290237 5.718052 1.093584 22 O 4.899209 4.374962 5.405367 4.641984 1.420553 23 O 5.405268 3.946976 4.898966 4.024431 1.420539 16 17 18 19 20 16 C 0.000000 17 C 1.383367 0.000000 18 H 2.864274 2.864256 0.000000 19 H 1.081383 2.212335 3.565186 0.000000 20 H 2.212226 1.081404 3.564448 2.692542 0.000000 21 H 3.088854 3.088952 1.806929 4.046342 4.046249 22 O 1.392836 2.259584 2.074937 2.109834 3.257561 23 O 2.259465 1.392857 2.074987 3.257791 2.109815 21 22 23 21 H 0.000000 22 O 2.062589 0.000000 23 O 2.062552 2.288207 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813974 -0.704879 1.467224 2 6 0 -0.814607 0.706580 1.466480 3 6 0 -1.103194 1.366478 0.286089 4 6 0 -1.102801 -1.366305 0.287780 5 1 0 -0.370763 -1.243876 2.300768 6 1 0 -0.372049 1.246846 2.299544 7 1 0 -0.964672 2.445444 0.236979 8 1 0 -0.963346 -2.445184 0.239602 9 6 0 -2.082961 -0.779512 -0.706716 10 1 0 -1.883925 -1.173776 -1.712316 11 1 0 -3.088006 -1.139739 -0.447247 12 6 0 -2.082271 0.778163 -0.708603 13 1 0 -3.087453 1.139952 -0.451890 14 1 0 -1.881040 1.169832 -1.714800 15 6 0 2.587513 -0.000272 0.208276 16 6 0 0.755947 -0.691509 -0.890008 17 6 0 0.755984 0.691858 -0.889616 18 1 0 3.495558 0.000004 -0.420535 19 1 0 0.449981 -1.345956 -1.694665 20 1 0 0.451035 1.346585 -1.694460 21 1 0 2.854364 -0.000713 1.268803 22 8 0 1.797714 -1.144292 -0.083968 23 8 0 1.797599 1.143914 -0.082935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532232 0.9988575 0.9272916 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 649.1154749932 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 -0.000104 -0.000129 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586460 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 -0.000000703 0.000003710 -0.000007640 2 6 -0.000013500 0.000002203 -0.000004256 3 6 0.000016431 -0.000012738 0.000016776 4 6 -0.000005911 0.000000238 0.000007033 5 1 -0.000004311 -0.000001665 -0.000002260 6 1 -0.000002982 0.000001391 -0.000002161 7 1 -0.000000422 -0.000000611 0.000002486 8 1 0.000010189 0.000001867 0.000007914 9 6 -0.000000483 -0.000004017 -0.000002060 10 1 -0.000004847 -0.000003792 -0.000001628 11 1 -0.000000567 0.000003120 -0.000004395 12 6 -0.000003025 0.000004779 -0.000005658 13 1 -0.000001472 0.000000241 -0.000000657 14 1 0.000000380 0.000000375 -0.000001672 15 6 0.000006934 -0.000001320 -0.000012731 16 6 -0.000016903 -0.000004490 0.000007162 17 6 -0.000035599 0.000009448 -0.000027147 18 1 -0.000001725 -0.000001757 0.000000138 19 1 -0.000013460 -0.000004185 -0.000008296 20 1 0.000009865 0.000003541 0.000002347 21 1 0.000001194 0.000000749 0.000003047 22 8 0.000036326 0.000001365 0.000017172 23 8 0.000024592 0.000001550 0.000016488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036326 RMS 0.000010082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025310 RMS 0.000005760 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03884 0.00079 0.00261 0.00340 0.00524 Eigenvalues --- 0.01347 0.01457 0.01497 0.01614 0.02305 Eigenvalues --- 0.02382 0.02529 0.02844 0.03190 0.03520 Eigenvalues --- 0.03617 0.04080 0.04361 0.04645 0.05164 Eigenvalues --- 0.05189 0.05475 0.06868 0.07199 0.07477 Eigenvalues --- 0.07504 0.07955 0.08524 0.09109 0.09450 Eigenvalues --- 0.09592 0.10268 0.10657 0.10967 0.11806 Eigenvalues --- 0.11868 0.12635 0.14567 0.18600 0.18962 Eigenvalues --- 0.23115 0.25496 0.25813 0.25892 0.28657 Eigenvalues --- 0.29168 0.29885 0.30414 0.31510 0.31910 Eigenvalues --- 0.31939 0.32777 0.33998 0.35270 0.35272 Eigenvalues --- 0.35974 0.36064 0.37811 0.38792 0.39232 Eigenvalues --- 0.41558 0.41581 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D75 D73 D82 1 0.56508 0.56211 0.17349 -0.17304 -0.15105 D79 R21 D12 D6 D17 1 0.15022 -0.12190 -0.11749 0.11617 0.11333 RFO step: Lambda0=3.663902206D-09 Lambda=-2.06848482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074275 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00000 0.00000 -0.00003 -0.00003 2.66724 R2 2.61302 -0.00001 0.00000 0.00003 0.00003 2.61305 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34799 0.00000 0.00000 0.00032 0.00032 4.34831 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R11 4.34944 0.00000 0.00000 -0.00089 -0.00089 4.34855 R12 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94358 0.00000 0.00000 -0.00003 -0.00003 2.94355 R15 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R16 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.08723 0.00000 0.00000 0.00003 0.00003 2.08725 R18 2.06658 0.00000 0.00000 -0.00003 -0.00003 2.06654 R19 2.68446 0.00000 0.00000 -0.00003 -0.00003 2.68443 R20 2.68443 0.00000 0.00000 -0.00007 -0.00007 2.68436 R21 2.61418 -0.00001 0.00000 0.00006 0.00006 2.61424 R22 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R23 2.63208 -0.00003 0.00000 0.00004 0.00004 2.63211 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R25 2.63212 -0.00002 0.00000 0.00004 0.00004 2.63215 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A3 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 A4 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A6 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A7 2.07694 0.00000 0.00000 0.00002 0.00002 2.07697 A8 2.10615 0.00000 0.00000 -0.00003 -0.00003 2.10612 A9 1.69878 -0.00001 0.00000 -0.00026 -0.00026 1.69852 A10 2.02359 0.00000 0.00000 0.00008 0.00008 2.02367 A11 1.73624 0.00000 0.00000 -0.00003 -0.00003 1.73621 A12 1.64372 0.00000 0.00000 0.00011 0.00011 1.64384 A13 2.07707 0.00000 0.00000 -0.00010 -0.00010 2.07696 A14 2.10588 0.00000 0.00000 0.00013 0.00013 2.10601 A15 1.69870 -0.00001 0.00000 -0.00020 -0.00020 1.69850 A16 2.02381 0.00000 0.00000 -0.00011 -0.00011 2.02370 A17 1.73596 0.00000 0.00000 0.00030 0.00030 1.73626 A18 1.64389 0.00000 0.00000 0.00010 0.00010 1.64400 A19 1.92285 0.00000 0.00000 -0.00008 -0.00008 1.92277 A20 1.88586 0.00000 0.00000 0.00006 0.00006 1.88593 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83826 A23 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A24 1.90556 0.00000 0.00000 0.00005 0.00005 1.90561 A25 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A26 1.88603 0.00000 0.00000 -0.00003 -0.00003 1.88600 A27 1.92270 0.00000 0.00000 0.00001 0.00001 1.92271 A28 1.90561 0.00000 0.00000 0.00002 0.00002 1.90563 A29 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A30 1.83821 0.00000 0.00000 0.00001 0.00001 1.83823 A31 1.92996 0.00000 0.00000 0.00011 0.00011 1.93007 A32 1.91789 0.00000 0.00000 0.00006 0.00006 1.91795 A33 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A34 1.91224 0.00000 0.00000 -0.00006 -0.00006 1.91218 A35 1.91221 0.00000 0.00000 0.00001 0.00001 1.91222 A36 1.87269 0.00000 0.00000 -0.00010 -0.00010 1.87259 A37 1.86822 0.00000 0.00000 0.00014 0.00014 1.86836 A38 1.54564 0.00001 0.00000 0.00045 0.00045 1.54608 A39 1.78502 -0.00002 0.00000 -0.00023 -0.00023 1.78479 A40 2.22108 -0.00001 0.00000 -0.00020 -0.00020 2.22088 A41 1.90170 0.00001 0.00000 -0.00012 -0.00012 1.90158 A42 2.03253 0.00000 0.00000 0.00011 0.00011 2.03264 A43 1.86850 0.00000 0.00000 -0.00011 -0.00011 1.86839 A44 1.54572 0.00001 0.00000 0.00016 0.00017 1.54588 A45 1.78562 -0.00002 0.00000 -0.00065 -0.00065 1.78497 A46 2.22084 0.00000 0.00000 0.00009 0.00009 2.22093 A47 1.90153 0.00000 0.00000 0.00000 -0.00001 1.90153 A48 2.03245 0.00000 0.00000 0.00021 0.00021 2.03265 A49 1.84741 -0.00001 0.00000 -0.00025 -0.00025 1.84716 A50 1.84747 -0.00001 0.00000 -0.00027 -0.00027 1.84720 D1 -0.00071 0.00000 0.00000 0.00060 0.00060 -0.00012 D2 -2.89351 0.00000 0.00000 0.00042 0.00042 -2.89309 D3 2.89259 0.00000 0.00000 0.00029 0.00029 2.89288 D4 -0.00020 0.00000 0.00000 0.00012 0.00012 -0.00009 D5 2.98706 0.00000 0.00000 0.00021 0.00021 2.98727 D6 -0.58098 0.00000 0.00000 -0.00003 -0.00003 -0.58101 D7 1.15236 0.00000 0.00000 0.00000 0.00000 1.15236 D8 0.09470 0.00000 0.00000 0.00051 0.00051 0.09521 D9 2.80985 0.00001 0.00000 0.00027 0.00027 2.81012 D10 -1.74000 0.00000 0.00000 0.00030 0.00030 -1.73969 D11 -2.98710 0.00000 0.00000 -0.00007 -0.00007 -2.98717 D12 0.58119 -0.00001 0.00000 -0.00029 -0.00029 0.58090 D13 -1.15206 0.00000 0.00000 -0.00026 -0.00026 -1.15232 D14 -0.09525 0.00000 0.00000 0.00011 0.00011 -0.09514 D15 -2.81014 -0.00001 0.00000 -0.00012 -0.00012 -2.81026 D16 1.73979 0.00000 0.00000 -0.00008 -0.00008 1.73971 D17 -0.54945 0.00001 0.00000 -0.00062 -0.00062 -0.55007 D18 1.55913 0.00001 0.00000 -0.00060 -0.00060 1.55853 D19 -2.72441 0.00001 0.00000 -0.00059 -0.00059 -2.72500 D20 3.00643 0.00000 0.00000 -0.00082 -0.00082 3.00562 D21 -1.16817 0.00000 0.00000 -0.00080 -0.00080 -1.16897 D22 0.83148 0.00000 0.00000 -0.00079 -0.00079 0.83068 D23 1.21467 0.00000 0.00000 -0.00086 -0.00086 1.21382 D24 -2.95993 -0.00001 0.00000 -0.00084 -0.00084 -2.96077 D25 -0.96028 -0.00001 0.00000 -0.00083 -0.00083 -0.96112 D26 0.99736 0.00000 0.00000 -0.00071 -0.00071 0.99665 D27 -3.03916 0.00000 0.00000 -0.00058 -0.00058 -3.03974 D28 -1.00096 0.00000 0.00000 -0.00038 -0.00038 -1.00134 D29 3.11157 0.00000 0.00000 -0.00077 -0.00076 3.11080 D30 -0.92495 0.00000 0.00000 -0.00063 -0.00063 -0.92559 D31 1.11325 0.00000 0.00000 -0.00043 -0.00043 1.11282 D32 -1.12630 0.00000 0.00000 -0.00066 -0.00066 -1.12696 D33 1.12036 0.00000 0.00000 -0.00053 -0.00053 1.11983 D34 -3.12462 0.00000 0.00000 -0.00033 -0.00033 -3.12495 D35 2.72681 -0.00001 0.00000 -0.00095 -0.00095 2.72586 D36 -1.55668 -0.00001 0.00000 -0.00096 -0.00096 -1.55764 D37 0.55174 -0.00001 0.00000 -0.00086 -0.00086 0.55088 D38 -0.82885 0.00000 0.00000 -0.00118 -0.00118 -0.83003 D39 1.17085 0.00000 0.00000 -0.00119 -0.00119 1.16965 D40 -3.00392 0.00000 0.00000 -0.00109 -0.00109 -3.00501 D41 0.96273 0.00000 0.00000 -0.00080 -0.00080 0.96193 D42 2.96242 0.00000 0.00000 -0.00082 -0.00082 2.96161 D43 -1.21234 0.00000 0.00000 -0.00072 -0.00072 -1.21306 D44 -0.99547 0.00000 0.00000 -0.00089 -0.00089 -0.99636 D45 3.04089 0.00000 0.00000 -0.00087 -0.00087 3.04002 D46 1.00266 0.00000 0.00000 -0.00107 -0.00107 1.00160 D47 -3.10972 0.00000 0.00000 -0.00080 -0.00080 -3.11052 D48 0.92664 0.00000 0.00000 -0.00078 -0.00078 0.92586 D49 -1.11158 0.00000 0.00000 -0.00098 -0.00098 -1.11257 D50 1.12793 0.00000 0.00000 -0.00077 -0.00077 1.12717 D51 -1.11889 0.00000 0.00000 -0.00075 -0.00075 -1.11964 D52 3.12607 0.00000 0.00000 -0.00095 -0.00095 3.12512 D53 -0.00163 0.00000 0.00000 0.00109 0.00109 -0.00054 D54 -2.09901 0.00000 0.00000 0.00110 0.00110 -2.09791 D55 2.16565 0.00000 0.00000 0.00109 0.00109 2.16674 D56 -2.16912 0.00000 0.00000 0.00121 0.00121 -2.16791 D57 2.01669 0.00000 0.00000 0.00122 0.00122 2.01791 D58 -0.00183 0.00000 0.00000 0.00121 0.00121 -0.00062 D59 2.09551 0.00000 0.00000 0.00121 0.00121 2.09672 D60 -0.00186 0.00000 0.00000 0.00121 0.00121 -0.00065 D61 -2.02039 0.00000 0.00000 0.00120 0.00120 -2.01918 D62 -1.78519 0.00000 0.00000 0.00222 0.00222 -1.78297 D63 2.37422 0.00000 0.00000 0.00209 0.00209 2.37630 D64 0.29954 0.00001 0.00000 0.00216 0.00216 0.30170 D65 1.78493 0.00000 0.00000 -0.00195 -0.00195 1.78299 D66 -2.37444 0.00000 0.00000 -0.00183 -0.00183 -2.37626 D67 -0.29974 -0.00001 0.00000 -0.00194 -0.00194 -0.30169 D68 -0.00106 0.00000 0.00000 0.00090 0.00090 -0.00016 D69 -1.77354 -0.00001 0.00000 0.00073 0.00073 -1.77282 D70 1.91783 -0.00002 0.00000 0.00009 0.00009 1.91792 D71 1.77119 0.00001 0.00000 0.00152 0.00152 1.77271 D72 -0.00130 0.00001 0.00000 0.00135 0.00135 0.00005 D73 -2.59311 -0.00001 0.00000 0.00072 0.00072 -2.59239 D74 -1.91920 0.00002 0.00000 0.00115 0.00115 -1.91805 D75 2.59150 0.00001 0.00000 0.00098 0.00098 2.59248 D76 -0.00031 0.00000 0.00000 0.00034 0.00034 0.00003 D77 -2.15926 0.00000 0.00000 -0.00154 -0.00154 -2.16080 D78 -0.18582 0.00000 0.00000 -0.00153 -0.00153 -0.18735 D79 2.47354 0.00000 0.00000 -0.00196 -0.00196 2.47158 D80 2.16029 0.00000 0.00000 0.00056 0.00056 2.16085 D81 0.18632 0.00000 0.00000 0.00099 0.00099 0.18730 D82 -2.47213 -0.00001 0.00000 0.00047 0.00047 -2.47166 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003883 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-1.015931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785289 0.705893 1.529093 2 6 0 0.785352 -0.705550 1.529272 3 6 0 1.107866 -1.366364 0.358224 4 6 0 1.107880 1.366428 0.357910 5 1 0 0.318485 1.245592 2.349188 6 1 0 0.318671 -1.245094 2.349540 7 1 0 0.970445 -2.445313 0.305826 8 1 0 0.970452 2.445362 0.305247 9 6 0 2.115735 0.778752 -0.607985 10 1 0 1.944833 1.171814 -1.619220 11 1 0 3.113027 1.139568 -0.320900 12 6 0 2.115434 -0.778909 -0.608119 13 1 0 3.112764 -1.140180 -0.321748 14 1 0 1.943750 -1.171730 -1.619322 15 6 0 -2.578862 0.000155 0.173629 16 6 0 -0.716627 0.691496 -0.871299 17 6 0 -0.716675 -0.691901 -0.870948 18 1 0 -3.467569 0.000033 -0.482251 19 1 0 -0.388636 1.345805 -1.667374 20 1 0 -0.388701 -1.346679 -1.666641 21 1 0 -2.877411 0.000454 1.225654 22 8 0 -1.780472 1.144103 -0.094494 23 8 0 -1.780611 -1.143979 -0.093922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401924 1.382767 0.000000 4 C 1.382765 2.401917 2.732792 0.000000 5 H 1.087077 2.167298 3.377776 2.145444 0.000000 6 H 2.167307 1.087078 2.145431 3.377793 2.490686 7 H 3.385375 2.134914 1.088927 3.814574 4.268860 8 H 2.134909 3.385373 3.814570 1.088926 2.458089 9 C 2.518431 2.922488 2.559468 1.514625 3.491836 10 H 3.387255 3.844723 3.324626 2.155785 4.289372 11 H 3.004815 3.499381 3.280483 2.129052 3.866533 12 C 2.922601 2.518520 1.514633 2.559463 4.009151 13 H 3.500105 3.005333 2.129116 3.280941 4.542444 14 H 3.844479 3.387160 2.155753 3.324210 4.922805 15 C 3.694977 3.695094 3.936167 3.936080 3.831291 16 C 2.831578 3.157597 3.012521 2.301155 3.427829 17 C 3.157518 2.831489 2.301025 3.012609 3.898040 18 H 4.757157 4.757248 4.848510 4.848468 4.889036 19 H 3.464821 3.975531 3.701138 2.518285 4.079562 20 H 3.975426 3.464579 2.517971 3.701285 4.831859 21 H 3.742337 3.742520 4.301518 4.301326 3.609217 22 O 3.067766 3.555458 3.853556 2.932009 3.222965 23 O 3.555285 3.067759 2.932097 3.853528 4.010616 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268890 4.890676 0.000000 9 C 4.009033 3.541375 2.218842 0.000000 10 H 4.923099 4.211750 2.504979 1.098318 0.000000 11 H 4.541617 4.223129 2.586076 1.098725 1.746812 12 C 3.491910 2.218828 3.541349 1.557661 2.203803 13 H 3.867007 2.585875 4.223593 2.181352 2.897034 14 H 4.289304 2.505101 4.211251 2.203806 2.343544 15 C 3.831570 4.312234 4.312075 4.822486 5.005088 16 C 3.898208 3.751187 2.703062 2.845914 2.805969 17 C 3.427756 2.702892 3.751301 3.202268 3.334212 18 H 4.889274 5.128036 5.127946 5.638750 5.653306 19 H 4.832043 4.484774 2.635789 2.777721 2.340443 20 H 4.079265 2.635318 4.484999 3.451146 3.433720 21 H 3.609633 4.651221 4.650890 5.375824 5.720090 22 O 4.010981 4.540012 3.069308 3.946845 4.025351 23 O 3.222999 3.069459 4.539940 4.375234 4.644175 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279748 1.098722 0.000000 14 H 2.897449 1.098324 1.746793 0.000000 15 C 5.825841 4.822290 5.825835 5.004198 0.000000 16 C 3.894863 3.201863 4.280336 3.332980 2.244492 17 C 4.280590 2.845610 3.894506 2.805024 2.244509 18 H 6.680481 5.638486 6.680316 5.652286 1.104527 19 H 3.757283 3.450623 4.500070 3.432247 3.161827 20 H 4.500504 2.777323 3.756545 2.339481 3.161860 21 H 6.290847 5.375745 6.291080 5.719396 1.093566 22 O 4.898736 4.374914 5.404937 4.643060 1.420540 23 O 5.404980 3.946751 4.898677 4.024734 1.420503 16 17 18 19 20 16 C 0.000000 17 C 1.383397 0.000000 18 H 2.863069 2.863088 0.000000 19 H 1.081403 2.212272 3.563067 0.000000 20 H 2.212297 1.081401 3.563123 2.692484 0.000000 21 H 3.089294 3.089316 1.806994 4.046427 4.046457 22 O 1.392855 2.259525 2.074982 2.109938 3.257708 23 O 2.259501 1.392876 2.074943 3.257663 2.109964 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062517 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534266 0.9990206 0.9274013 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 649.1417413867 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 -0.000065 0.000020 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 8 cycles NFock= 8 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 -0.000003161 -0.000000336 -0.000003052 2 6 0.000001635 -0.000000126 -0.000000854 3 6 0.000002608 -0.000001246 0.000000559 4 6 0.000003701 0.000001845 0.000006438 5 1 0.000000957 0.000000233 -0.000000008 6 1 0.000000351 0.000000731 -0.000000741 7 1 0.000001992 -0.000000337 0.000002141 8 1 -0.000000763 0.000000112 -0.000000666 9 6 -0.000001413 -0.000001150 -0.000001619 10 1 -0.000002516 -0.000000938 -0.000001194 11 1 -0.000000364 0.000000654 -0.000002879 12 6 -0.000001423 -0.000001557 -0.000002330 13 1 -0.000000336 0.000000241 -0.000000114 14 1 0.000000325 -0.000000127 -0.000001151 15 6 0.000005223 0.000012411 0.000002216 16 6 0.000006087 -0.000003577 -0.000008398 17 6 -0.000016316 0.000007215 0.000002666 18 1 -0.000001650 0.000001833 0.000002519 19 1 0.000003726 0.000001244 0.000002740 20 1 -0.000004319 0.000001198 -0.000001931 21 1 0.000000423 -0.000001144 0.000002368 22 8 -0.000009681 -0.000008780 0.000002706 23 8 0.000014916 -0.000008398 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016316 RMS 0.000004352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009088 RMS 0.000001844 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00061 0.00233 0.00360 0.00528 Eigenvalues --- 0.01347 0.01448 0.01496 0.01612 0.02302 Eigenvalues --- 0.02387 0.02532 0.02817 0.03187 0.03520 Eigenvalues --- 0.03617 0.04080 0.04361 0.04645 0.05135 Eigenvalues --- 0.05189 0.05472 0.06572 0.07199 0.07462 Eigenvalues --- 0.07504 0.07953 0.08524 0.09081 0.09451 Eigenvalues --- 0.09572 0.10295 0.10657 0.10967 0.11806 Eigenvalues --- 0.11868 0.12636 0.14567 0.18599 0.18937 Eigenvalues --- 0.23109 0.25489 0.25821 0.25892 0.28655 Eigenvalues --- 0.29160 0.29885 0.30413 0.31510 0.31902 Eigenvalues --- 0.31922 0.32784 0.34004 0.35270 0.35272 Eigenvalues --- 0.35974 0.36064 0.37857 0.38792 0.39250 Eigenvalues --- 0.41556 0.41575 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56482 0.56184 0.17455 -0.17319 -0.15025 D79 R21 D6 D12 D69 1 0.14918 -0.12140 0.11694 -0.11654 0.11291 RFO step: Lambda0=5.743747006D-10 Lambda=-1.18882270D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020283 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 4.34831 0.00000 0.00000 -0.00009 -0.00009 4.34822 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34855 0.00000 0.00000 -0.00006 -0.00006 4.34849 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R19 2.68443 -0.00001 0.00000 -0.00005 -0.00005 2.68438 R20 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63211 0.00000 0.00000 0.00003 0.00003 2.63214 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63215 -0.00001 0.00000 -0.00002 -0.00002 2.63213 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A8 2.10612 0.00000 0.00000 -0.00006 -0.00006 2.10607 A9 1.69852 0.00000 0.00000 -0.00001 -0.00001 1.69851 A10 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A11 1.73621 0.00000 0.00000 0.00002 0.00002 1.73623 A12 1.64384 0.00000 0.00000 0.00012 0.00012 1.64395 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A15 1.69850 0.00000 0.00000 -0.00002 -0.00002 1.69847 A16 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A17 1.73626 0.00000 0.00000 0.00002 0.00002 1.73628 A18 1.64400 0.00000 0.00000 -0.00009 -0.00009 1.64391 A19 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A20 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A27 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A31 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A33 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A34 1.91218 0.00000 0.00000 0.00003 0.00003 1.91222 A35 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A36 1.87259 0.00000 0.00000 0.00000 0.00000 1.87259 A37 1.86836 0.00000 0.00000 -0.00001 -0.00001 1.86835 A38 1.54608 0.00000 0.00000 -0.00006 -0.00006 1.54602 A39 1.78479 0.00000 0.00000 0.00006 0.00006 1.78485 A40 2.22088 0.00000 0.00000 0.00003 0.00003 2.22091 A41 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90155 A42 2.03264 0.00000 0.00000 0.00001 0.00001 2.03265 A43 1.86839 0.00000 0.00000 0.00002 0.00002 1.86841 A44 1.54588 0.00000 0.00000 0.00015 0.00015 1.54603 A45 1.78497 0.00000 0.00000 -0.00014 -0.00014 1.78482 A46 2.22093 0.00000 0.00000 -0.00005 -0.00005 2.22088 A47 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A48 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A49 1.84716 0.00000 0.00000 0.00003 0.00003 1.84719 A50 1.84720 0.00000 0.00000 -0.00001 -0.00001 1.84718 D1 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D2 -2.89309 0.00000 0.00000 0.00009 0.00009 -2.89300 D3 2.89288 0.00000 0.00000 0.00010 0.00010 2.89298 D4 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D5 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D6 -0.58101 0.00000 0.00000 0.00007 0.00007 -0.58094 D7 1.15236 0.00000 0.00000 -0.00003 -0.00003 1.15233 D8 0.09521 0.00000 0.00000 -0.00004 -0.00004 0.09517 D9 2.81012 0.00000 0.00000 0.00006 0.00006 2.81018 D10 -1.73969 0.00000 0.00000 -0.00005 -0.00005 -1.73974 D11 -2.98717 0.00000 0.00000 -0.00006 -0.00006 -2.98723 D12 0.58090 0.00000 0.00000 0.00008 0.00008 0.58098 D13 -1.15232 0.00000 0.00000 -0.00004 -0.00004 -1.15236 D14 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D15 -2.81026 0.00000 0.00000 0.00008 0.00008 -2.81018 D16 1.73971 0.00000 0.00000 -0.00005 -0.00005 1.73967 D17 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D18 1.55853 0.00000 0.00000 -0.00045 -0.00045 1.55809 D19 -2.72500 0.00000 0.00000 -0.00043 -0.00043 -2.72543 D20 3.00562 0.00000 0.00000 -0.00027 -0.00027 3.00535 D21 -1.16897 0.00000 0.00000 -0.00031 -0.00031 -1.16927 D22 0.83068 0.00000 0.00000 -0.00029 -0.00029 0.83040 D23 1.21382 0.00000 0.00000 -0.00036 -0.00036 1.21346 D24 -2.96077 0.00000 0.00000 -0.00039 -0.00039 -2.96116 D25 -0.96112 0.00000 0.00000 -0.00037 -0.00037 -0.96149 D26 0.99665 0.00000 0.00000 -0.00011 -0.00011 0.99654 D27 -3.03974 0.00000 0.00000 -0.00010 -0.00010 -3.03984 D28 -1.00134 0.00000 0.00000 -0.00008 -0.00008 -1.00142 D29 3.11080 0.00000 0.00000 -0.00012 -0.00012 3.11068 D30 -0.92559 0.00000 0.00000 -0.00011 -0.00011 -0.92570 D31 1.11282 0.00000 0.00000 -0.00009 -0.00009 1.11272 D32 -1.12696 0.00000 0.00000 -0.00007 -0.00007 -1.12704 D33 1.11983 0.00000 0.00000 -0.00006 -0.00006 1.11977 D34 -3.12495 0.00000 0.00000 -0.00005 -0.00005 -3.12499 D35 2.72586 0.00000 0.00000 -0.00044 -0.00044 2.72543 D36 -1.55764 0.00000 0.00000 -0.00045 -0.00045 -1.55809 D37 0.55088 0.00000 0.00000 -0.00041 -0.00041 0.55047 D38 -0.83003 0.00000 0.00000 -0.00034 -0.00034 -0.83037 D39 1.16965 0.00000 0.00000 -0.00035 -0.00035 1.16930 D40 -3.00501 0.00000 0.00000 -0.00031 -0.00031 -3.00532 D41 0.96193 0.00000 0.00000 -0.00037 -0.00037 0.96156 D42 2.96161 0.00000 0.00000 -0.00038 -0.00038 2.96123 D43 -1.21306 0.00000 0.00000 -0.00034 -0.00034 -1.21339 D44 -0.99636 0.00000 0.00000 -0.00012 -0.00012 -0.99648 D45 3.04002 0.00000 0.00000 -0.00013 -0.00013 3.03989 D46 1.00160 0.00000 0.00000 -0.00013 -0.00013 1.00147 D47 -3.11052 0.00000 0.00000 -0.00011 -0.00011 -3.11063 D48 0.92586 0.00000 0.00000 -0.00012 -0.00012 0.92574 D49 -1.11257 0.00000 0.00000 -0.00012 -0.00012 -1.11268 D50 1.12717 0.00000 0.00000 -0.00008 -0.00008 1.12708 D51 -1.11964 0.00000 0.00000 -0.00009 -0.00009 -1.11974 D52 3.12512 0.00000 0.00000 -0.00009 -0.00009 3.12503 D53 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D54 -2.09791 0.00000 0.00000 0.00059 0.00059 -2.09732 D55 2.16674 0.00000 0.00000 0.00057 0.00057 2.16731 D56 -2.16791 0.00000 0.00000 0.00058 0.00058 -2.16732 D57 2.01791 0.00000 0.00000 0.00063 0.00063 2.01854 D58 -0.00062 0.00000 0.00000 0.00061 0.00061 -0.00001 D59 2.09672 0.00000 0.00000 0.00059 0.00059 2.09731 D60 -0.00065 0.00000 0.00000 0.00064 0.00064 -0.00001 D61 -2.01918 0.00000 0.00000 0.00063 0.00063 -2.01856 D62 -1.78297 0.00000 0.00000 -0.00008 -0.00008 -1.78305 D63 2.37630 0.00000 0.00000 -0.00008 -0.00008 2.37622 D64 0.30170 0.00000 0.00000 -0.00007 -0.00007 0.30164 D65 1.78299 0.00000 0.00000 0.00004 0.00004 1.78303 D66 -2.37626 0.00000 0.00000 0.00001 0.00001 -2.37625 D67 -0.30169 0.00000 0.00000 0.00004 0.00004 -0.30165 D68 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D69 -1.77282 0.00000 0.00000 -0.00006 -0.00006 -1.77287 D70 1.91792 -0.00001 0.00000 -0.00001 -0.00001 1.91791 D71 1.77271 0.00000 0.00000 0.00006 0.00006 1.77277 D72 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D73 -2.59239 0.00000 0.00000 -0.00008 -0.00008 -2.59248 D74 -1.91805 0.00000 0.00000 0.00008 0.00008 -1.91797 D75 2.59248 0.00000 0.00000 -0.00011 -0.00011 2.59237 D76 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D77 -2.16080 0.00000 0.00000 0.00007 0.00007 -2.16073 D78 -0.18735 0.00000 0.00000 0.00007 0.00007 -0.18727 D79 2.47158 0.00000 0.00000 0.00011 0.00011 2.47169 D80 2.16085 0.00000 0.00000 -0.00003 -0.00003 2.16082 D81 0.18730 0.00000 0.00000 0.00001 0.00001 0.18731 D82 -2.47166 0.00000 0.00000 0.00007 0.00007 -2.47159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-5.656923D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7615 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7623 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0013 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.672 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.318 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9476 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4773 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1849 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0012 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6656 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3168 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9495 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4806 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1942 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1667 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0556 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3245 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9631 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1834 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8255 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0601 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1632 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1845 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.963 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3227 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5847 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8904 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8899 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5601 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5622 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0493 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.584 -DE/DX = 0.0 ! ! A39 A(4,16,22) 102.2608 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.247 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9523 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4618 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0509 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5726 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.271 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2499 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9494 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4625 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8346 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8365 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0066 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7617 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.75 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.005 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1577 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2896 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0253 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4553 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.008 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6771 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1524 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2831 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4513 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0158 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6782 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5165 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2974 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1309 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2092 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.977 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5947 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.5465 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6397 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.068 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.1036 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1645 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.3725 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2358 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0323 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7597 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5702 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1616 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0463 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1805 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2463 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5631 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5571 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 67.0161 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1745 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1144 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6876 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.503 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0871 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1802 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3872 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2196 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0477 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7453 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5818 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1508 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0561 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) -0.0309 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.2012 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1453 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.2119 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6178 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0356 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1331 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0373 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6907 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.1565 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 136.1521 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 17.2862 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.1576 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -136.1499 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -17.2854 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) -0.0094 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.575 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 109.8888 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.5687 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0031 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -148.5331 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -109.8964 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 148.5381 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0018 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -123.8045 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -10.7341 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 141.6113 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 123.8076 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 10.7317 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -141.6159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785289 0.705893 1.529093 2 6 0 0.785352 -0.705550 1.529272 3 6 0 1.107866 -1.366364 0.358224 4 6 0 1.107880 1.366428 0.357910 5 1 0 0.318485 1.245592 2.349188 6 1 0 0.318671 -1.245094 2.349540 7 1 0 0.970445 -2.445313 0.305826 8 1 0 0.970452 2.445362 0.305247 9 6 0 2.115735 0.778752 -0.607985 10 1 0 1.944833 1.171814 -1.619220 11 1 0 3.113027 1.139568 -0.320900 12 6 0 2.115434 -0.778909 -0.608119 13 1 0 3.112764 -1.140180 -0.321748 14 1 0 1.943750 -1.171730 -1.619322 15 6 0 -2.578862 0.000155 0.173629 16 6 0 -0.716627 0.691496 -0.871299 17 6 0 -0.716675 -0.691901 -0.870948 18 1 0 -3.467569 0.000033 -0.482251 19 1 0 -0.388636 1.345805 -1.667374 20 1 0 -0.388701 -1.346679 -1.666641 21 1 0 -2.877411 0.000454 1.225654 22 8 0 -1.780472 1.144103 -0.094494 23 8 0 -1.780611 -1.143979 -0.093922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401924 1.382767 0.000000 4 C 1.382765 2.401917 2.732792 0.000000 5 H 1.087077 2.167298 3.377776 2.145444 0.000000 6 H 2.167307 1.087078 2.145431 3.377793 2.490686 7 H 3.385375 2.134914 1.088927 3.814574 4.268860 8 H 2.134909 3.385373 3.814570 1.088926 2.458089 9 C 2.518431 2.922488 2.559468 1.514625 3.491836 10 H 3.387255 3.844723 3.324626 2.155785 4.289372 11 H 3.004815 3.499381 3.280483 2.129052 3.866533 12 C 2.922601 2.518520 1.514633 2.559463 4.009151 13 H 3.500105 3.005333 2.129116 3.280941 4.542444 14 H 3.844479 3.387160 2.155753 3.324210 4.922805 15 C 3.694977 3.695094 3.936167 3.936080 3.831291 16 C 2.831578 3.157597 3.012521 2.301155 3.427829 17 C 3.157518 2.831489 2.301025 3.012609 3.898040 18 H 4.757157 4.757248 4.848510 4.848468 4.889036 19 H 3.464821 3.975531 3.701138 2.518285 4.079562 20 H 3.975426 3.464579 2.517971 3.701285 4.831859 21 H 3.742337 3.742520 4.301518 4.301326 3.609217 22 O 3.067766 3.555458 3.853556 2.932009 3.222965 23 O 3.555285 3.067759 2.932097 3.853528 4.010616 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268890 4.890676 0.000000 9 C 4.009033 3.541375 2.218842 0.000000 10 H 4.923099 4.211750 2.504979 1.098318 0.000000 11 H 4.541617 4.223129 2.586076 1.098725 1.746812 12 C 3.491910 2.218828 3.541349 1.557661 2.203803 13 H 3.867007 2.585875 4.223593 2.181352 2.897034 14 H 4.289304 2.505101 4.211251 2.203806 2.343544 15 C 3.831570 4.312234 4.312075 4.822486 5.005088 16 C 3.898208 3.751187 2.703062 2.845914 2.805969 17 C 3.427756 2.702892 3.751301 3.202268 3.334212 18 H 4.889274 5.128036 5.127946 5.638750 5.653306 19 H 4.832043 4.484774 2.635789 2.777721 2.340443 20 H 4.079265 2.635318 4.484999 3.451146 3.433720 21 H 3.609633 4.651221 4.650890 5.375824 5.720090 22 O 4.010981 4.540012 3.069308 3.946845 4.025351 23 O 3.222999 3.069459 4.539940 4.375234 4.644175 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279748 1.098722 0.000000 14 H 2.897449 1.098324 1.746793 0.000000 15 C 5.825841 4.822290 5.825835 5.004198 0.000000 16 C 3.894863 3.201863 4.280336 3.332980 2.244492 17 C 4.280590 2.845610 3.894506 2.805024 2.244509 18 H 6.680481 5.638486 6.680316 5.652286 1.104527 19 H 3.757283 3.450623 4.500070 3.432247 3.161827 20 H 4.500504 2.777323 3.756545 2.339481 3.161860 21 H 6.290847 5.375745 6.291080 5.719396 1.093566 22 O 4.898736 4.374914 5.404937 4.643060 1.420540 23 O 5.404980 3.946751 4.898677 4.024734 1.420503 16 17 18 19 20 16 C 0.000000 17 C 1.383397 0.000000 18 H 2.863069 2.863088 0.000000 19 H 1.081403 2.212272 3.563067 0.000000 20 H 2.212297 1.081401 3.563123 2.692484 0.000000 21 H 3.089294 3.089316 1.806994 4.046427 4.046457 22 O 1.392855 2.259525 2.074982 2.109938 3.257708 23 O 2.259501 1.392876 2.074943 3.257663 2.109964 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062517 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534266 0.9990206 0.9274013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05342 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56389 1.58416 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12432 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00089 -0.00039 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-0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000046 0.000002 7 H -0.000544 -0.001208 -0.000074 0.000945 -0.008927 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008922 0.000944 0.000000 9 C -0.035151 -0.028743 0.000003 -0.016326 -0.008675 0.000003 10 H 0.004709 -0.011487 -0.000011 -0.005282 0.000463 0.000001 11 H -0.010679 0.004713 0.000000 0.002106 0.000388 0.000000 12 C 0.368640 0.356901 0.000003 -0.008676 -0.016331 0.000003 13 H 0.601469 -0.043452 0.000000 0.000388 0.002107 0.000000 14 H -0.043452 0.625271 -0.000011 0.000464 -0.005294 0.000001 15 C 0.000000 -0.000011 4.653411 -0.062517 -0.062517 0.344920 16 C 0.000388 0.000464 -0.062517 4.925816 0.511396 0.005054 17 C 0.002107 -0.005294 -0.062517 0.511396 4.925844 0.005053 18 H 0.000000 0.000001 0.344920 0.005054 0.005053 0.685967 19 H 0.000014 -0.000511 0.005512 0.363416 -0.045553 0.000722 20 H -0.000275 0.007921 0.005511 -0.045550 0.363405 0.000722 21 H 0.000000 -0.000001 0.370049 0.005087 0.005087 -0.067639 22 O -0.000001 -0.000004 0.265665 0.232655 -0.040899 -0.050475 23 O -0.000024 0.000142 0.265680 -0.040901 0.232646 -0.050481 19 20 21 22 23 1 C -0.000242 0.001156 -0.000026 0.001625 0.002495 2 C 0.001155 -0.000242 -0.000027 0.002493 0.001625 3 C 0.001567 -0.025393 0.000223 -0.000063 -0.020437 4 C -0.025377 0.001566 0.000223 -0.020438 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000087 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002061 0.000178 -0.000003 0.000367 0.000172 10 H 0.007904 -0.000510 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000177 -0.002071 -0.000003 0.000171 0.000366 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000511 0.007921 -0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.370049 0.265665 0.265680 16 C 0.363416 -0.045550 0.005087 0.232655 -0.040901 17 C -0.045553 0.363405 0.005087 -0.040899 0.232646 18 H 0.000722 0.000722 -0.067639 -0.050475 -0.050481 19 H 0.566954 -0.000241 -0.000316 -0.034870 0.002095 20 H -0.000241 0.566951 -0.000316 0.002095 -0.034864 21 H -0.000316 -0.000316 0.603046 -0.034075 -0.034075 22 O -0.034870 0.002095 -0.034075 8.198870 -0.046021 23 O 0.002095 -0.034864 -0.034075 -0.046021 8.198869 Mulliken charges: 1 1 C -0.101602 2 C -0.101579 3 C -0.147910 4 C -0.147906 5 H 0.123300 6 H 0.123300 7 H 0.124727 8 H 0.124724 9 C -0.278300 10 H 0.127353 11 H 0.149034 12 C -0.278296 13 H 0.149024 14 H 0.127338 15 C 0.207920 16 C 0.078405 17 C 0.078410 18 H 0.126009 19 H 0.160063 20 H 0.160074 21 H 0.152584 22 O -0.478334 23 O -0.478341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021698 2 C 0.021722 3 C -0.023183 4 C -0.023181 9 C -0.001913 12 C -0.001933 15 C 0.486513 16 C 0.238468 17 C 0.238484 22 O -0.478334 23 O -0.478341 Electronic spatial extent (au): = 1485.1986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5568 YY= -66.3029 ZZ= -62.1438 XY= -0.0005 XZ= 2.8237 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0005 XZ= 2.8237 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7734 YYY= 0.0024 ZZZ= -0.9007 XYY= -4.0794 XXY= -0.0016 XXZ= 0.4490 XZZ= 11.0201 YZZ= -0.0014 YYZ= -2.8066 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9320 YYYY= -453.5184 ZZZZ= -374.8186 XXXY= -0.0087 XXXZ= 18.8652 YYYX= 0.0006 YYYZ= -0.0008 ZZZX= 10.3949 ZZZY= 0.0073 XXYY= -281.2299 XXZZ= -255.2332 YYZZ= -134.5007 XXYZ= -0.0046 YYXZ= 1.1857 ZZXY= -0.0003 N-N= 6.491417413867D+02 E-N=-2.463391259018D+03 KE= 4.958692703516D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026221 2 O -19.168143 29.026398 3 O -10.286019 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881678 7 O -10.185615 15.887771 8 O -10.185000 15.890977 9 O -10.184982 15.885436 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290461 13 O -1.006403 2.783781 14 O -0.830583 1.393775 15 O -0.761096 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511911 18 O -0.641462 1.871426 19 O -0.607847 1.695768 20 O -0.606734 1.506110 21 O -0.585295 1.405902 22 O -0.528808 1.344204 23 O -0.500671 1.235692 24 O -0.494694 0.988503 25 O -0.470844 1.372457 26 O -0.453093 1.129666 27 O -0.451444 1.558059 28 O -0.439883 1.455859 29 O -0.408475 1.373776 30 O -0.397521 1.222883 31 O -0.388482 1.335092 32 O -0.379527 1.738235 33 O -0.362685 1.577698 34 O -0.351212 2.029770 35 O -0.345824 1.372107 36 O -0.328490 2.080057 37 O -0.322521 1.474966 38 O -0.317249 1.376135 39 O -0.274651 1.485706 40 O -0.196483 1.364409 41 O -0.190520 1.731250 42 V -0.004623 1.485904 43 V 0.015430 1.609517 44 V 0.081001 0.915252 45 V 0.109305 1.687681 46 V 0.112675 1.183791 47 V 0.119658 0.934102 48 V 0.130575 1.027764 49 V 0.133830 1.168456 50 V 0.145670 1.769743 51 V 0.154505 1.476377 52 V 0.169648 1.340546 53 V 0.171647 1.166187 54 V 0.175194 1.480479 55 V 0.180017 1.673851 56 V 0.197235 1.280025 57 V 0.202998 1.210226 58 V 0.212514 2.247412 59 V 0.242897 1.377384 60 V 0.243184 1.426355 61 V 0.247893 1.298401 62 V 0.305768 1.659874 63 V 0.317433 1.461571 64 V 0.328666 1.784547 65 V 0.375848 2.420433 66 V 0.435524 1.974845 67 V 0.470781 1.836079 68 V 0.482680 1.849483 69 V 0.487324 1.723677 70 V 0.505736 1.943740 71 V 0.530411 2.088546 72 V 0.534107 2.109259 73 V 0.546824 2.682789 74 V 0.570173 2.010546 75 V 0.573645 2.105255 76 V 0.582490 1.893099 77 V 0.582917 2.332898 78 V 0.605970 2.037499 79 V 0.626452 1.941508 80 V 0.646685 2.544726 81 V 0.651717 2.585713 82 V 0.680280 2.396432 83 V 0.691769 2.207388 84 V 0.725480 2.419991 85 V 0.738151 2.502915 86 V 0.747074 2.102209 87 V 0.763051 2.595434 88 V 0.804862 2.689989 89 V 0.813008 2.493171 90 V 0.824743 2.636374 91 V 0.835673 2.550295 92 V 0.847821 2.543999 93 V 0.849115 2.717463 94 V 0.859130 2.467519 95 V 0.866605 2.758907 96 V 0.882312 2.477222 97 V 0.888052 2.763374 98 V 0.891083 2.716591 99 V 0.897255 2.421001 100 V 0.904023 2.640315 101 V 0.919493 2.645911 102 V 0.950561 2.581731 103 V 0.962271 2.723148 104 V 0.973373 2.502490 105 V 0.985602 2.702264 106 V 1.011336 2.626605 107 V 1.053424 2.444098 108 V 1.076131 2.863393 109 V 1.120400 2.670344 110 V 1.129680 2.448678 111 V 1.140311 2.491353 112 V 1.148115 2.912417 113 V 1.199599 2.731428 114 V 1.202987 2.410106 115 V 1.251522 2.443007 116 V 1.289943 2.614775 117 V 1.314303 3.088061 118 V 1.329325 2.513714 119 V 1.399909 2.550933 120 V 1.415035 2.593757 121 V 1.441388 2.613842 122 V 1.462963 2.614731 123 V 1.486721 2.665738 124 V 1.533128 2.751240 125 V 1.563891 2.815439 126 V 1.584156 2.784712 127 V 1.628982 2.826447 128 V 1.644037 2.794683 129 V 1.679818 2.875017 130 V 1.732445 2.883936 131 V 1.746847 2.873361 132 V 1.759794 3.108717 133 V 1.792170 3.008140 134 V 1.857992 3.081148 135 V 1.870880 3.167636 136 V 1.893829 3.375179 137 V 1.898626 3.265976 138 V 1.944159 3.272818 139 V 1.961288 3.454063 140 V 1.963139 3.440059 141 V 1.988866 3.731179 142 V 2.013182 3.677498 143 V 2.015461 3.676428 144 V 2.023227 3.500469 145 V 2.059281 3.569031 146 V 2.077817 3.498458 147 V 2.098768 3.469630 148 V 2.113552 3.535485 149 V 2.181197 3.674509 150 V 2.183686 3.631481 151 V 2.237852 3.551346 152 V 2.261894 3.625824 153 V 2.278259 3.581042 154 V 2.279624 3.533967 155 V 2.316277 3.724486 156 V 2.318618 3.591501 157 V 2.372396 3.754115 158 V 2.414592 3.847210 159 V 2.448612 3.809418 160 V 2.459888 3.794912 161 V 2.464058 3.874369 162 V 2.482322 3.840136 163 V 2.510879 4.035230 164 V 2.550388 3.953462 165 V 2.590764 4.382804 166 V 2.633654 4.414830 167 V 2.648743 4.252932 168 V 2.674129 4.230533 169 V 2.691909 4.389549 170 V 2.701520 4.314781 171 V 2.754773 4.306896 172 V 2.767557 4.287529 173 V 2.803446 4.638557 174 V 2.888697 4.501879 175 V 2.896767 4.660109 176 V 2.943394 4.756902 177 V 3.132752 4.935533 178 V 3.137584 4.878368 179 V 4.011843 10.923768 180 V 4.124323 10.774150 181 V 4.127724 10.127389 182 V 4.223108 10.317881 183 V 4.288372 10.231856 184 V 4.360757 10.435607 185 V 4.379890 10.329627 186 V 4.448619 10.394593 187 V 4.508999 10.502714 188 V 4.603243 10.567439 189 V 4.870942 11.529609 Total kinetic energy from orbitals= 4.958692703516D+02 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RB3LYP|6-31G(d)|C9H12O2|CH3114|08-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||endooptfreqTSb3lyp1||0, 1|C,0.7852887068,0.7058932596,1.5290925031|C,0.7853517234,-0.705549979 3,1.5292720227|C,1.1078662835,-1.366363514,0.358223689|C,1.1078799588, 1.3664280241,0.3579103355|H,0.3184850298,1.2455920133,2.3491878527|H,0 .3186712124,-1.2450943644,2.3495401107|H,0.9704448864,-2.4453132927,0. 305825765|H,0.9704519512,2.445362373,0.3052473799|C,2.1157352342,0.778 7516186,-0.6079846339|H,1.9448329577,1.1718135812,-1.6192197728|H,3.11 30272078,1.1395680055,-0.320899563|C,2.1154342042,-0.7789092044,-0.608 1189921|H,3.1127635868,-1.1401798323,-0.3217480546|H,1.9437497674,-1.1 717301303,-1.6193222431|C,-2.5788616045,0.0001545004,0.1736292547|C,-0 .716627033,0.6914956547,-0.8712987047|C,-0.716675395,-0.6919008782,-0. 8709482634|H,-3.4675693853,0.0000326015,-0.4822512105|H,-0.3886364543, 1.3458048448,-1.6673735228|H,-0.3887006214,-1.3466786796,-1.6666409398 |H,-2.8774108552,0.0004537607,1.2256536559|O,-1.7804719704,1.144102730 9,-0.0944944119|O,-1.7806113913,-1.1439790932,-0.0939222566||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.553e-009|RMSF=4.352e- 006|Dipole=0.0623484,-0.0001542,-0.4249529|Quadrupole=0.4505792,-1.711 2826,1.2607033,-0.000597,-2.125792,0.0008557|PG=C01 [X(C9H12O2)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 30 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:15:28 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" ------------------- endooptfreqTSb3lyp1 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7852887068,0.7058932596,1.5290925031 C,0,0.7853517234,-0.7055499793,1.5292720227 C,0,1.1078662835,-1.366363514,0.358223689 C,0,1.1078799588,1.3664280241,0.3579103355 H,0,0.3184850298,1.2455920133,2.3491878527 H,0,0.3186712124,-1.2450943644,2.3495401107 H,0,0.9704448864,-2.4453132927,0.305825765 H,0,0.9704519512,2.445362373,0.3052473799 C,0,2.1157352342,0.7787516186,-0.6079846339 H,0,1.9448329577,1.1718135812,-1.6192197728 H,0,3.1130272078,1.1395680055,-0.320899563 C,0,2.1154342042,-0.7789092044,-0.6081189921 H,0,3.1127635868,-1.1401798323,-0.3217480546 H,0,1.9437497674,-1.1717301303,-1.6193222431 C,0,-2.5788616045,0.0001545004,0.1736292547 C,0,-0.716627033,0.6914956547,-0.8712987047 C,0,-0.716675395,-0.6919008782,-0.8709482634 H,0,-3.4675693853,0.0000326015,-0.4822512105 H,0,-0.3886364543,1.3458048448,-1.6673735228 H,0,-0.3887006214,-1.3466786796,-1.6666409398 H,0,-2.8774108552,0.0004537607,1.2256536559 O,0,-1.7804719704,1.1441027309,-0.0944944119 O,0,-1.7806113913,-1.1439790932,-0.0939222566 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7615 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7623 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1303 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0013 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.672 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.318 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9476 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.4773 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.1849 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0012 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6656 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.3168 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9495 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4806 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.1942 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1667 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0556 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3245 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9631 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1834 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8255 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.0601 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.1632 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1845 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.963 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3227 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5847 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8899 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5601 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5622 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.0493 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 88.584 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 102.2608 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.247 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 108.9523 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.4618 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0509 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.5726 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 102.271 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2499 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 108.9494 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 116.4625 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 105.8346 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8365 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0066 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.7617 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.75 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1577 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2896 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.0253 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4553 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.008 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.6771 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.2831 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0229 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4513 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0158 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.6782 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.5165 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2974 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1309 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.2092 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.977 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5947 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.5465 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.6397 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.068 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.1036 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.1645 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.3725 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.2358 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.0323 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 63.7597 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.5702 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 64.1616 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.0463 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.1805 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.2463 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.5631 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5571 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 67.0161 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.1745 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.1144 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.6876 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.503 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.0871 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.1802 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.3872 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2196 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 53.0477 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -63.7453 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5818 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -64.1508 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.0561 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) -0.0309 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.2012 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 124.1453 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -124.2119 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.6178 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0356 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.1331 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0373 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.6907 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -102.1565 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 136.1521 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 17.2862 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 102.1576 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -136.1499 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -17.2854 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) -0.0094 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -101.575 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 109.8888 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 101.5687 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0031 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -148.5331 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -109.8964 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 148.5381 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0018 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -123.8045 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -10.7341 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 141.6113 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 123.8076 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 10.7317 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -141.6159 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785289 0.705893 1.529093 2 6 0 0.785352 -0.705550 1.529272 3 6 0 1.107866 -1.366364 0.358224 4 6 0 1.107880 1.366428 0.357910 5 1 0 0.318485 1.245592 2.349188 6 1 0 0.318671 -1.245094 2.349540 7 1 0 0.970445 -2.445313 0.305826 8 1 0 0.970452 2.445362 0.305247 9 6 0 2.115735 0.778752 -0.607985 10 1 0 1.944833 1.171814 -1.619220 11 1 0 3.113027 1.139568 -0.320900 12 6 0 2.115434 -0.778909 -0.608119 13 1 0 3.112764 -1.140180 -0.321748 14 1 0 1.943750 -1.171730 -1.619322 15 6 0 -2.578862 0.000155 0.173629 16 6 0 -0.716627 0.691496 -0.871299 17 6 0 -0.716675 -0.691901 -0.870948 18 1 0 -3.467569 0.000033 -0.482251 19 1 0 -0.388636 1.345805 -1.667374 20 1 0 -0.388701 -1.346679 -1.666641 21 1 0 -2.877411 0.000454 1.225654 22 8 0 -1.780472 1.144103 -0.094494 23 8 0 -1.780611 -1.143979 -0.093922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401924 1.382767 0.000000 4 C 1.382765 2.401917 2.732792 0.000000 5 H 1.087077 2.167298 3.377776 2.145444 0.000000 6 H 2.167307 1.087078 2.145431 3.377793 2.490686 7 H 3.385375 2.134914 1.088927 3.814574 4.268860 8 H 2.134909 3.385373 3.814570 1.088926 2.458089 9 C 2.518431 2.922488 2.559468 1.514625 3.491836 10 H 3.387255 3.844723 3.324626 2.155785 4.289372 11 H 3.004815 3.499381 3.280483 2.129052 3.866533 12 C 2.922601 2.518520 1.514633 2.559463 4.009151 13 H 3.500105 3.005333 2.129116 3.280941 4.542444 14 H 3.844479 3.387160 2.155753 3.324210 4.922805 15 C 3.694977 3.695094 3.936167 3.936080 3.831291 16 C 2.831578 3.157597 3.012521 2.301155 3.427829 17 C 3.157518 2.831489 2.301025 3.012609 3.898040 18 H 4.757157 4.757248 4.848510 4.848468 4.889036 19 H 3.464821 3.975531 3.701138 2.518285 4.079562 20 H 3.975426 3.464579 2.517971 3.701285 4.831859 21 H 3.742337 3.742520 4.301518 4.301326 3.609217 22 O 3.067766 3.555458 3.853556 2.932009 3.222965 23 O 3.555285 3.067759 2.932097 3.853528 4.010616 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268890 4.890676 0.000000 9 C 4.009033 3.541375 2.218842 0.000000 10 H 4.923099 4.211750 2.504979 1.098318 0.000000 11 H 4.541617 4.223129 2.586076 1.098725 1.746812 12 C 3.491910 2.218828 3.541349 1.557661 2.203803 13 H 3.867007 2.585875 4.223593 2.181352 2.897034 14 H 4.289304 2.505101 4.211251 2.203806 2.343544 15 C 3.831570 4.312234 4.312075 4.822486 5.005088 16 C 3.898208 3.751187 2.703062 2.845914 2.805969 17 C 3.427756 2.702892 3.751301 3.202268 3.334212 18 H 4.889274 5.128036 5.127946 5.638750 5.653306 19 H 4.832043 4.484774 2.635789 2.777721 2.340443 20 H 4.079265 2.635318 4.484999 3.451146 3.433720 21 H 3.609633 4.651221 4.650890 5.375824 5.720090 22 O 4.010981 4.540012 3.069308 3.946845 4.025351 23 O 3.222999 3.069459 4.539940 4.375234 4.644175 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279748 1.098722 0.000000 14 H 2.897449 1.098324 1.746793 0.000000 15 C 5.825841 4.822290 5.825835 5.004198 0.000000 16 C 3.894863 3.201863 4.280336 3.332980 2.244492 17 C 4.280590 2.845610 3.894506 2.805024 2.244509 18 H 6.680481 5.638486 6.680316 5.652286 1.104527 19 H 3.757283 3.450623 4.500070 3.432247 3.161827 20 H 4.500504 2.777323 3.756545 2.339481 3.161860 21 H 6.290847 5.375745 6.291080 5.719396 1.093566 22 O 4.898736 4.374914 5.404937 4.643060 1.420540 23 O 5.404980 3.946751 4.898677 4.024734 1.420503 16 17 18 19 20 16 C 0.000000 17 C 1.383397 0.000000 18 H 2.863069 2.863088 0.000000 19 H 1.081403 2.212272 3.563067 0.000000 20 H 2.212297 1.081401 3.563123 2.692484 0.000000 21 H 3.089294 3.089316 1.806994 4.046427 4.046457 22 O 1.392855 2.259525 2.074982 2.109938 3.257708 23 O 2.259501 1.392876 2.074943 3.257663 2.109964 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062517 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534266 0.9990206 0.9274013 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537768844240 -1.333672962829 2.771728917314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537768844240 -1.333672962829 2.771728917314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537768844240 -1.333672962829 2.771728917314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537768844240 -1.333672962829 2.771728917314 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537914586895 1.333568229987 2.771807122465 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 -1.537914586895 1.333568229987 2.771807122465 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 -1.537914586895 1.333568229987 2.771807122465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537914586895 1.333568229987 2.771807122465 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084189108327 2.582106095265 0.542284348947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084189108327 2.582106095265 0.542284348947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084189108327 2.582106095265 0.542284348947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084189108327 2.582106095265 0.542284348947 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.084165071500 -2.582121523165 0.542190289294 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.084165071500 -2.582121523165 0.542190289294 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.084165071500 -2.582121523165 0.542190289294 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.084165071500 -2.582121523165 0.542190289294 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700073344252 -2.353398454210 4.346049382898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700073344252 -2.353398454210 4.346049382898 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700474070702 2.353316721328 4.346250359253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.700474070702 2.353316721328 4.346250359253 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.821801724242 4.621018513827 0.450497084435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.821801724242 4.621018513827 0.450497084435 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.821724876390 -4.621019161249 0.450296444181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.821724876390 -4.621019161249 0.450296444181 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.936049108979 -1.471767293226 -1.336633615571 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.936049108979 -1.471767293226 -1.336633615571 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.936049108979 -1.471767293226 -1.336633615571 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.936049108979 -1.471767293226 -1.336633615571 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.558856478322 -2.214727874844 -3.237558985331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.558856478322 -2.214727874844 -3.237558985331 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.835323362220 -2.153576410511 -0.847885720412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.835323362220 -2.153576410511 -0.847885720412 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935492075827 1.471785037149 -1.337155420615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.935492075827 1.471785037149 -1.337155420615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.935492075827 1.471785037149 -1.337155420615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935492075827 1.471785037149 -1.337155420615 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.834807330334 2.154522484961 -0.849890249189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.834807330334 2.154522484961 -0.849890249189 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.556833185674 2.213927899562 -3.238121890931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.556833185674 2.213927899562 -3.238121890931 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889837125653 -0.000208629021 0.392026093913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889837125653 -0.000208629021 0.392026093913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889837125653 -0.000208629021 0.392026093913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889837125653 -0.000208629021 0.392026093913 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428327547748 -1.306876435915 -1.681782840855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428327547748 -1.306876435915 -1.681782840855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428327547748 -1.306876435915 -1.681782840855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428327547748 -1.306876435915 -1.681782840855 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428383345745 1.307364196812 -1.681370666715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428383345745 1.307364196812 -1.681370666715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428383345745 1.307364196812 -1.681370666715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428383345745 1.307364196812 -1.681370666715 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603829399719 -0.000082315052 -0.799133316597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603829399719 -0.000082315052 -0.799133316597 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851567809325 -2.543492178583 -3.203049553923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851567809325 -2.543492178583 -3.203049553923 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851617100492 2.544564410487 -3.202153517829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851617100492 2.544564410487 -3.202153517829 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.397232385735 -0.000577494247 2.395308464787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.397232385735 -0.000577494247 2.395308464787 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396137044225 -2.162020078761 -0.157158777652 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396137044225 -2.162020078761 -0.157158777652 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396137044225 -2.162020078761 -0.157158777652 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396137044225 -2.162020078761 -0.157158777652 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396341997850 2.161828024786 -0.156487956148 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.396341997850 2.161828024786 -0.156487956148 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.396341997850 2.161828024786 -0.156487956148 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396341997850 2.161828024786 -0.156487956148 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1417413867 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\endooptfreqTSb3lyp1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.44D-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 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-13 9.44D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05342 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56389 1.58416 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12432 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00090 -0.00037 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-0.00013 0.00013 27 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00100 0.00028 -0.00054 0.00144 -0.00417 37 3PX -0.00008 -0.00012 -0.00018 0.00078 -0.00116 38 3PY -0.00041 -0.00009 0.00038 -0.00028 0.00133 39 3PZ -0.00022 -0.00023 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 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0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61891 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74390 180 3S 0.45391 0.00000 0.00000 0.00000 0.76069 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74877 5 2PZ 0.72129 6 3S 0.49776 7 3PX 0.40282 8 3PY 0.20003 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72130 21 3S 0.49775 22 3PX 0.40283 23 3PY 0.20001 24 3PZ 0.21531 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60223 34 2PY 0.72574 35 2PZ 0.69720 36 3S 0.58678 37 3PX 0.33976 38 3PY 0.24542 39 3PZ 0.24614 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60227 49 2PY 0.72573 50 2PZ 0.69717 51 3S 0.58678 52 3PX 0.33970 53 3PY 0.24542 54 3PZ 0.24619 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70886 72 2PY 0.68425 73 2PZ 0.71025 74 3S 0.58576 75 3PX 0.31163 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33923 86 11 H 1S 0.52925 87 2S 0.32171 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70887 91 2PY 0.68425 92 2PZ 0.71023 93 3S 0.58577 94 3PX 0.31162 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00714 101 4XZ 0.00535 102 4YZ 0.00751 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67630 110 2PY 0.53364 111 2PZ 0.77484 112 3S 0.44898 113 3PX 0.18878 114 3PY 0.10122 115 3PZ 0.28847 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75455 126 2PZ 0.64393 127 3S 0.48906 128 3PX 0.27376 129 3PY 0.17607 130 3PZ 0.24778 131 4XX -0.00674 132 4YY 0.00491 133 4ZZ -0.00146 134 4XY 0.01212 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75459 141 2PZ 0.64389 142 3S 0.48906 143 3PX 0.27373 144 3PY 0.17608 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48631 167 3PY 0.56111 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96625 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863759 0.513824 -0.040447 0.567566 0.366954 -0.050070 2 C 0.513824 4.863705 0.567585 -0.040456 -0.050069 0.366953 3 C -0.040447 0.567585 4.996738 -0.023077 0.005862 -0.049076 4 C 0.567566 -0.040456 -0.023077 4.996739 -0.049076 0.005863 5 H 0.366954 -0.050069 0.005862 -0.049076 0.612031 -0.007056 6 H -0.050070 0.366953 -0.049076 0.005863 -0.007056 0.612032 7 H 0.007059 -0.038389 0.361726 0.000197 -0.000146 -0.007911 8 H -0.038392 0.007059 0.000197 0.361730 -0.007911 -0.000146 9 C -0.024798 -0.030113 -0.035094 0.371235 0.005622 -0.000116 10 H 0.003491 0.000899 0.001631 -0.037696 -0.000185 0.000016 11 H -0.005812 0.001829 0.002202 -0.034297 -0.000064 -0.000002 12 C -0.030123 -0.024795 0.371244 -0.035086 -0.000116 0.005622 13 H 0.001825 -0.005801 -0.034283 0.002208 -0.000002 -0.000064 14 H 0.000900 0.003488 -0.037720 0.001626 0.000016 -0.000185 15 C 0.002093 0.002093 0.001061 0.001062 0.000109 0.000109 16 C -0.014272 -0.027132 -0.005100 0.108653 0.000047 0.000247 17 C -0.027136 -0.014279 0.108665 -0.005090 0.000247 0.000046 18 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000242 0.001155 0.001567 -0.025377 -0.000105 0.000012 20 H 0.001156 -0.000242 -0.025393 0.001566 0.000012 -0.000105 21 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 22 O 0.001625 0.002493 -0.000063 -0.020438 0.000455 -0.000013 23 O 0.002495 0.001625 -0.020437 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038392 -0.024798 0.003491 -0.005812 -0.030123 2 C -0.038389 0.007059 -0.030113 0.000899 0.001829 -0.024795 3 C 0.361726 0.000197 -0.035094 0.001631 0.002202 0.371244 4 C 0.000197 0.361730 0.371235 -0.037696 -0.034297 -0.035086 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610157 -0.000003 0.005215 -0.000165 -0.000109 -0.053194 8 H -0.000003 0.610152 -0.053191 -0.001215 -0.000540 0.005215 9 C 0.005215 -0.053191 5.075066 0.356918 0.368648 0.329144 10 H -0.000165 -0.001215 0.356918 0.625220 -0.043446 -0.028744 11 H -0.000109 -0.000540 0.368648 -0.043446 0.601471 -0.035157 12 C -0.053194 0.005215 0.329144 -0.028744 -0.035157 5.075104 13 H -0.000544 -0.000109 -0.035151 0.004709 -0.010679 0.368640 14 H -0.001208 -0.000165 -0.028743 -0.011487 0.004713 0.356901 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000945 -0.008922 -0.016326 -0.005282 0.002106 -0.008676 17 C -0.008927 0.000944 -0.008675 0.000463 0.000388 -0.016331 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000045 0.000007 -0.002061 0.007904 -0.000275 0.000177 20 H 0.000007 -0.000045 0.000178 -0.000510 0.000014 -0.002071 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000694 0.000367 0.000142 -0.000024 0.000171 23 O 0.000694 -0.000014 0.000172 -0.000004 -0.000001 0.000366 13 14 15 16 17 18 1 C 0.001825 0.000900 0.002093 -0.014272 -0.027136 0.000173 2 C -0.005801 0.003488 0.002093 -0.027132 -0.014279 0.000173 3 C -0.034283 -0.037720 0.001061 -0.005100 0.108665 -0.000104 4 C 0.002208 0.001626 0.001062 0.108653 -0.005090 -0.000104 5 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000046 0.000002 7 H -0.000544 -0.001208 -0.000074 0.000945 -0.008927 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008922 0.000944 0.000000 9 C -0.035151 -0.028743 0.000003 -0.016326 -0.008675 0.000003 10 H 0.004709 -0.011487 -0.000011 -0.005282 0.000463 0.000001 11 H -0.010679 0.004713 0.000000 0.002106 0.000388 0.000000 12 C 0.368640 0.356901 0.000003 -0.008676 -0.016331 0.000003 13 H 0.601469 -0.043452 0.000000 0.000388 0.002107 0.000000 14 H -0.043452 0.625271 -0.000011 0.000464 -0.005294 0.000001 15 C 0.000000 -0.000011 4.653411 -0.062517 -0.062517 0.344920 16 C 0.000388 0.000464 -0.062517 4.925817 0.511396 0.005054 17 C 0.002107 -0.005294 -0.062517 0.511396 4.925843 0.005053 18 H 0.000000 0.000001 0.344920 0.005054 0.005053 0.685967 19 H 0.000014 -0.000511 0.005512 0.363416 -0.045553 0.000722 20 H -0.000275 0.007921 0.005511 -0.045550 0.363405 0.000722 21 H 0.000000 -0.000001 0.370049 0.005087 0.005087 -0.067638 22 O -0.000001 -0.000004 0.265665 0.232654 -0.040899 -0.050475 23 O -0.000024 0.000142 0.265680 -0.040901 0.232646 -0.050481 19 20 21 22 23 1 C -0.000242 0.001156 -0.000026 0.001625 0.002495 2 C 0.001155 -0.000242 -0.000027 0.002493 0.001625 3 C 0.001567 -0.025393 0.000223 -0.000063 -0.020437 4 C -0.025377 0.001566 0.000223 -0.020438 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000087 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002061 0.000178 -0.000003 0.000367 0.000172 10 H 0.007904 -0.000510 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000177 -0.002071 -0.000003 0.000171 0.000366 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000511 0.007921 -0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.370049 0.265665 0.265680 16 C 0.363416 -0.045550 0.005087 0.232654 -0.040901 17 C -0.045553 0.363405 0.005087 -0.040899 0.232646 18 H 0.000722 0.000722 -0.067638 -0.050475 -0.050481 19 H 0.566954 -0.000241 -0.000316 -0.034870 0.002095 20 H -0.000241 0.566951 -0.000316 0.002095 -0.034864 21 H -0.000316 -0.000316 0.603046 -0.034075 -0.034075 22 O -0.034870 0.002095 -0.034075 8.198870 -0.046021 23 O 0.002095 -0.034864 -0.034075 -0.046021 8.198869 Mulliken charges: 1 1 C -0.101602 2 C -0.101579 3 C -0.147909 4 C -0.147906 5 H 0.123300 6 H 0.123300 7 H 0.124726 8 H 0.124724 9 C -0.278300 10 H 0.127353 11 H 0.149034 12 C -0.278295 13 H 0.149024 14 H 0.127338 15 C 0.207920 16 C 0.078405 17 C 0.078410 18 H 0.126009 19 H 0.160063 20 H 0.160074 21 H 0.152584 22 O -0.478335 23 O -0.478341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021698 2 C 0.021722 3 C -0.023182 4 C -0.023182 9 C -0.001913 12 C -0.001933 15 C 0.486513 16 C 0.238468 17 C 0.238485 22 O -0.478335 23 O -0.478341 APT charges: 1 1 C -0.068083 2 C -0.068022 3 C 0.096339 4 C 0.096389 5 H 0.007987 6 H 0.007989 7 H -0.023344 8 H -0.023343 9 C 0.094279 10 H -0.045903 11 H -0.051919 12 C 0.094286 13 H -0.051906 14 H -0.045920 15 C 0.812948 16 C 0.311514 17 C 0.311550 18 H -0.128398 19 H 0.010280 20 H 0.010286 21 H -0.052728 22 O -0.647113 23 O -0.647169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060097 2 C -0.060033 3 C 0.072995 4 C 0.073046 9 C -0.003543 12 C -0.003539 15 C 0.631822 16 C 0.321794 17 C 0.321836 22 O -0.647113 23 O -0.647169 Electronic spatial extent (au): = 1485.1986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5568 YY= -66.3029 ZZ= -62.1438 XY= -0.0005 XZ= 2.8237 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0005 XZ= 2.8237 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7734 YYY= 0.0024 ZZZ= -0.9007 XYY= -4.0794 XXY= -0.0016 XXZ= 0.4490 XZZ= 11.0201 YZZ= -0.0014 YYZ= -2.8066 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9320 YYYY= -453.5184 ZZZZ= -374.8186 XXXY= -0.0087 XXXZ= 18.8652 YYYX= 0.0006 YYYZ= -0.0008 ZZZX= 10.3949 ZZZY= 0.0073 XXYY= -281.2299 XXZZ= -255.2332 YYZZ= -134.5007 XXYZ= -0.0046 YYXZ= 1.1857 ZZXY= -0.0003 N-N= 6.491417413867D+02 E-N=-2.463391260375D+03 KE= 4.958692712174D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026219 2 O -19.168144 29.026400 3 O -10.286019 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881678 7 O -10.185615 15.887771 8 O -10.184999 15.891008 9 O -10.184982 15.885404 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290461 13 O -1.006403 2.783781 14 O -0.830583 1.393775 15 O -0.761096 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511911 18 O -0.641462 1.871426 19 O -0.607847 1.695772 20 O -0.606734 1.506106 21 O -0.585295 1.405902 22 O -0.528808 1.344204 23 O -0.500671 1.235693 24 O -0.494694 0.988502 25 O -0.470844 1.372457 26 O -0.453093 1.129667 27 O -0.451444 1.558059 28 O -0.439883 1.455858 29 O -0.408474 1.373776 30 O -0.397521 1.222883 31 O -0.388482 1.335093 32 O -0.379527 1.738234 33 O -0.362685 1.577701 34 O -0.351212 2.029767 35 O -0.345824 1.372107 36 O -0.328490 2.080058 37 O -0.322521 1.474964 38 O -0.317249 1.376135 39 O -0.274651 1.485706 40 O -0.196483 1.364409 41 O -0.190520 1.731250 42 V -0.004623 1.485904 43 V 0.015430 1.609517 44 V 0.081001 0.915252 45 V 0.109305 1.687681 46 V 0.112675 1.183792 47 V 0.119658 0.934102 48 V 0.130575 1.027764 49 V 0.133830 1.168456 50 V 0.145670 1.769743 51 V 0.154505 1.476377 52 V 0.169648 1.340546 53 V 0.171647 1.166186 54 V 0.175194 1.480479 55 V 0.180017 1.673850 56 V 0.197235 1.280025 57 V 0.202998 1.210226 58 V 0.212514 2.247411 59 V 0.242897 1.377384 60 V 0.243184 1.426355 61 V 0.247893 1.298401 62 V 0.305768 1.659874 63 V 0.317433 1.461571 64 V 0.328666 1.784548 65 V 0.375848 2.420433 66 V 0.435524 1.974845 67 V 0.470781 1.836079 68 V 0.482680 1.849483 69 V 0.487324 1.723677 70 V 0.505736 1.943740 71 V 0.530411 2.088546 72 V 0.534107 2.109258 73 V 0.546824 2.682789 74 V 0.570173 2.010546 75 V 0.573645 2.105255 76 V 0.582490 1.893098 77 V 0.582917 2.332898 78 V 0.605970 2.037499 79 V 0.626452 1.941508 80 V 0.646685 2.544726 81 V 0.651717 2.585713 82 V 0.680280 2.396432 83 V 0.691769 2.207388 84 V 0.725480 2.419991 85 V 0.738151 2.502915 86 V 0.747074 2.102209 87 V 0.763051 2.595434 88 V 0.804862 2.689989 89 V 0.813008 2.493170 90 V 0.824743 2.636374 91 V 0.835673 2.550295 92 V 0.847821 2.543999 93 V 0.849115 2.717463 94 V 0.859130 2.467519 95 V 0.866605 2.758907 96 V 0.882312 2.477222 97 V 0.888052 2.763374 98 V 0.891084 2.716591 99 V 0.897255 2.421001 100 V 0.904023 2.640315 101 V 0.919493 2.645911 102 V 0.950561 2.581731 103 V 0.962271 2.723148 104 V 0.973373 2.502491 105 V 0.985602 2.702265 106 V 1.011336 2.626605 107 V 1.053424 2.444098 108 V 1.076131 2.863393 109 V 1.120400 2.670344 110 V 1.129680 2.448678 111 V 1.140311 2.491353 112 V 1.148115 2.912417 113 V 1.199599 2.731428 114 V 1.202987 2.410106 115 V 1.251522 2.443007 116 V 1.289943 2.614775 117 V 1.314303 3.088060 118 V 1.329325 2.513714 119 V 1.399909 2.550933 120 V 1.415035 2.593757 121 V 1.441388 2.613842 122 V 1.462963 2.614731 123 V 1.486720 2.665738 124 V 1.533128 2.751240 125 V 1.563891 2.815439 126 V 1.584156 2.784712 127 V 1.628982 2.826447 128 V 1.644037 2.794683 129 V 1.679818 2.875017 130 V 1.732445 2.883936 131 V 1.746847 2.873361 132 V 1.759794 3.108717 133 V 1.792170 3.008140 134 V 1.857992 3.081148 135 V 1.870880 3.167636 136 V 1.893829 3.375179 137 V 1.898626 3.265976 138 V 1.944159 3.272818 139 V 1.961288 3.454063 140 V 1.963139 3.440059 141 V 1.988866 3.731180 142 V 2.013182 3.677498 143 V 2.015461 3.676427 144 V 2.023227 3.500469 145 V 2.059281 3.569031 146 V 2.077817 3.498458 147 V 2.098768 3.469630 148 V 2.113552 3.535485 149 V 2.181197 3.674509 150 V 2.183686 3.631481 151 V 2.237852 3.551346 152 V 2.261894 3.625824 153 V 2.278259 3.581042 154 V 2.279624 3.533967 155 V 2.316277 3.724486 156 V 2.318618 3.591501 157 V 2.372396 3.754115 158 V 2.414592 3.847210 159 V 2.448612 3.809418 160 V 2.459888 3.794912 161 V 2.464058 3.874369 162 V 2.482322 3.840136 163 V 2.510879 4.035230 164 V 2.550388 3.953462 165 V 2.590763 4.382804 166 V 2.633654 4.414830 167 V 2.648743 4.252932 168 V 2.674129 4.230533 169 V 2.691909 4.389549 170 V 2.701520 4.314781 171 V 2.754773 4.306896 172 V 2.767557 4.287529 173 V 2.803446 4.638557 174 V 2.888697 4.501879 175 V 2.896767 4.660109 176 V 2.943394 4.756902 177 V 3.132752 4.935533 178 V 3.137584 4.878368 179 V 4.011843 10.923768 180 V 4.124323 10.774150 181 V 4.127724 10.127389 182 V 4.223108 10.317881 183 V 4.288372 10.231856 184 V 4.360757 10.435607 185 V 4.379890 10.329627 186 V 4.448619 10.394593 187 V 4.508999 10.502714 188 V 4.603243 10.567439 189 V 4.870942 11.529609 Total kinetic energy from orbitals= 4.958692712174D+02 Exact polarizability: 113.357 0.000 96.187 -1.771 -0.001 95.221 Approx polarizability: 162.475 0.001 176.001 -16.890 0.000 166.124 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 --- -520.8705 -6.4096 -4.6775 -4.5516 -0.0006 -0.0004 Low frequencies --- 0.0005 65.8849 111.1901 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840080 6.7637821 5.4489456 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 -- -520.8705 65.8742 111.1894 Red. masses -- 7.0570 3.4201 2.2877 Frc consts -- 1.1281 0.0087 0.0167 IR Inten -- 0.5110 0.3412 1.2855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8541 162.6167 167.6594 Red. masses -- 4.4020 2.6036 4.6556 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5497 264.5599 391.1415 Red. masses -- 4.1720 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7801 3.5611 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5304 549.2823 582.5783 Red. masses -- 3.2820 5.4811 3.8362 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.09 -0.02 0.05 -0.07 0.06 -0.16 -0.07 -0.03 0.04 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 -0.01 0.09 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3765 700.9830 744.6118 Red. masses -- 5.4913 1.1696 6.5785 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4053 19.8462 1.5318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 5 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 6 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 20 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1867 817.5760 818.3663 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4380 0.9691 26.5918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 4 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 8 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 10 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 12 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 13 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 14 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 -0.01 0.02 0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 0.03 -0.03 0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5959 849.3904 866.8167 Red. masses -- 1.9906 1.6203 3.8484 Frc consts -- 0.8228 0.6887 1.7036 IR Inten -- 0.6365 1.7944 11.9618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8639 961.4558 961.7310 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6576 0.1786 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 9 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1204 1008.1318 1016.8922 Red. masses -- 3.5436 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5470 IR Inten -- 62.0351 6.3552 2.2999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 6 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 9 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 10 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 13 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9455 1051.8526 1072.3359 Red. masses -- 2.8539 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6113 5.3940 82.6166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 2 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 8 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 16 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 19 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1923 1111.3703 1163.9691 Red. masses -- 3.0190 1.7462 1.5058 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4103 4.7908 9.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 5 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 7 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 11 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6571 1191.3294 1198.8417 Red. masses -- 1.1793 1.1627 1.9771 Frc consts -- 0.9800 0.9723 1.6742 IR Inten -- 65.3640 0.0073 235.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 5 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 6 1 0.06 -0.37 0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 7 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 8 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 9 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 11 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 12 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 19 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 20 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.37 0.35 0.20 21 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5913 1233.9263 1290.5954 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3213 4.8142 3.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.02 0.13 0.03 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 20 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 21 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0074 1324.0232 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8548 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 12 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1418 1459.6271 1461.2572 Red. masses -- 1.5824 1.3463 2.8439 Frc consts -- 1.8408 1.6900 3.5778 IR Inten -- 2.7880 5.4396 58.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 5 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 6 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 20 1 0.00 0.00 0.00 0.11 0.15 0.05 0.41 0.16 0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5627 1518.1597 1539.0052 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6874 0.8050 9.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 5 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9691 1573.4510 1613.1592 Red. masses -- 2.6893 1.2356 3.8027 Frc consts -- 3.9004 1.8023 5.8304 IR Inten -- 18.6490 1.1830 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.22 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 5 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 19 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 20 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 21 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7181 3016.5020 3032.3279 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7453 IR Inten -- 203.6926 36.2155 76.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.40 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.50 0.17 -0.15 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.48 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.11 -0.16 0.44 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4193 3058.2841 3111.5271 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9807 6.0807 6.2506 IR Inten -- 3.8195 54.7733 40.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.21 0.55 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 -0.34 -0.12 0.08 -0.42 -0.15 0.10 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 1 0.38 -0.14 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 0.20 -0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3570 3163.3348 3182.8071 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0007 2.4067 29.6879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 1 0.13 -0.16 0.24 -0.09 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 7 1 0.09 0.63 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 8 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6383 3240.2416 3259.6240 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2832 0.3585 8.2280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.884851806.510421946.01969 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00004 Z -0.02683 0.00004 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): 1.95343 0.99902 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.4 (Joules/Mol) 121.38777 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.98 189.71 233.97 241.22 (Kelvin) 334.59 380.64 562.76 759.00 790.29 838.20 859.49 1008.56 1071.33 1123.95 1176.31 1177.45 1205.11 1222.08 1247.15 1332.11 1383.32 1383.71 1398.66 1450.48 1463.08 1474.67 1513.38 1542.85 1554.15 1599.01 1674.69 1708.77 1714.06 1724.86 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.42 2134.51 2184.29 2214.28 2257.39 2263.84 2320.97 4268.44 4340.07 4362.84 4364.41 4400.18 4476.79 4547.04 4551.33 4579.34 4602.12 4661.98 4689.87 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.132994D-72 -72.876170 -167.803582 Total V=0 0.126350D+17 16.101575 37.075247 Vib (Bot) 0.279642D-86 -86.553398 -199.296564 Vib (Bot) 1 0.313256D+01 0.495899 1.141850 Vib (Bot) 2 0.184154D+01 0.265181 0.610602 Vib (Bot) 3 0.154542D+01 0.189047 0.435296 Vib (Bot) 4 0.124220D+01 0.094190 0.216880 Vib (Bot) 5 0.120291D+01 0.080233 0.184743 Vib (Bot) 6 0.846003D+00 -0.072628 -0.167232 Vib (Bot) 7 0.732511D+00 -0.135186 -0.311277 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779539 Vib (Bot) 9 0.303862D+00 -0.517323 -1.191181 Vib (Bot) 10 0.285901D+00 -0.543784 -1.252108 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343659 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383764 Vib (V=0) 0.265673D+03 2.424347 5.582265 Vib (V=0) 1 0.367221D+01 0.564928 1.300794 Vib (V=0) 2 0.240821D+01 0.381695 0.878884 Vib (V=0) 3 0.212429D+01 0.327214 0.753438 Vib (V=0) 4 0.183905D+01 0.264593 0.609248 Vib (V=0) 5 0.180269D+01 0.255920 0.589278 Vib (V=0) 6 0.148271D+01 0.171057 0.393872 Vib (V=0) 7 0.138689D+01 0.142042 0.327063 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031800 0.073221 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645133D+06 5.809649 13.377212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003165 -0.000000371 -0.000002939 2 6 0.000001640 -0.000000228 -0.000000980 3 6 0.000002621 -0.000001232 0.000000576 4 6 0.000003726 0.000001866 0.000006340 5 1 0.000000947 0.000000258 0.000000010 6 1 0.000000349 0.000000755 -0.000000735 7 1 0.000001996 -0.000000272 0.000002150 8 1 -0.000000773 0.000000162 -0.000000661 9 6 -0.000001371 -0.000001201 -0.000001630 10 1 -0.000002527 -0.000000919 -0.000001202 11 1 -0.000000369 0.000000668 -0.000002875 12 6 -0.000001484 -0.000001607 -0.000002280 13 1 -0.000000351 0.000000258 -0.000000124 14 1 0.000000337 -0.000000108 -0.000001138 15 6 0.000005196 0.000012356 0.000002231 16 6 0.000006171 -0.000003650 -0.000008427 17 6 -0.000016316 0.000007122 0.000002688 18 1 -0.000001642 0.000001847 0.000002515 19 1 0.000003729 0.000001283 0.000002707 20 1 -0.000004336 0.000001238 -0.000001898 21 1 0.000000431 -0.000001131 0.000002364 22 8 -0.000009766 -0.000008738 0.000002756 23 8 0.000014956 -0.000008353 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016316 RMS 0.000004351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009081 RMS 0.000001845 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42545 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R11 R8 D75 D73 D82 1 0.56946 0.56943 0.17309 -0.17306 -0.15255 D79 D6 D12 D17 D37 1 0.15254 0.12040 -0.12040 0.11464 -0.11462 Angle between quadratic step and forces= 78.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024206 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 4.34831 0.00000 0.00000 0.00002 0.00002 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R19 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R20 2.68436 0.00001 0.00000 0.00003 0.00003 2.68440 R21 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A8 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A11 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A12 1.64384 0.00000 0.00000 0.00010 0.00010 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A15 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A16 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A17 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A18 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A19 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A20 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A27 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A31 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A33 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A34 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A35 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A36 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A37 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A38 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A39 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A40 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A41 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A44 1.54588 0.00000 0.00000 0.00017 0.00017 1.54605 A45 1.78497 0.00000 0.00000 -0.00013 -0.00013 1.78483 A46 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A47 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A48 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A49 1.84716 0.00000 0.00000 0.00005 0.00005 1.84721 A50 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.89309 0.00000 0.00000 0.00010 0.00010 -2.89298 D3 2.89288 0.00000 0.00000 0.00010 0.00010 2.89298 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 2.98727 0.00000 0.00000 -0.00002 -0.00002 2.98724 D6 -0.58101 0.00000 0.00000 0.00005 0.00005 -0.58096 D7 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D8 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D9 2.81012 0.00000 0.00000 0.00006 0.00006 2.81018 D10 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D11 -2.98717 0.00000 0.00000 -0.00007 -0.00007 -2.98724 D12 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D13 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D15 -2.81026 0.00000 0.00000 0.00007 0.00007 -2.81018 D16 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73970 D17 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D18 1.55853 0.00000 0.00000 -0.00045 -0.00045 1.55809 D19 -2.72500 0.00000 0.00000 -0.00043 -0.00043 -2.72543 D20 3.00562 0.00000 0.00000 -0.00028 -0.00028 3.00534 D21 -1.16897 0.00000 0.00000 -0.00031 -0.00031 -1.16928 D22 0.83068 0.00000 0.00000 -0.00030 -0.00030 0.83039 D23 1.21382 0.00000 0.00000 -0.00039 -0.00039 1.21342 D24 -2.96077 0.00000 0.00000 -0.00043 -0.00043 -2.96120 D25 -0.96112 0.00000 0.00000 -0.00041 -0.00041 -0.96153 D26 0.99665 0.00000 0.00000 -0.00014 -0.00014 0.99651 D27 -3.03974 0.00000 0.00000 -0.00012 -0.00012 -3.03987 D28 -1.00134 0.00000 0.00000 -0.00011 -0.00011 -1.00145 D29 3.11080 0.00000 0.00000 -0.00015 -0.00015 3.11065 D30 -0.92559 0.00000 0.00000 -0.00013 -0.00013 -0.92572 D31 1.11282 0.00000 0.00000 -0.00012 -0.00012 1.11270 D32 -1.12696 0.00000 0.00000 -0.00010 -0.00010 -1.12706 D33 1.11983 0.00000 0.00000 -0.00008 -0.00008 1.11975 D34 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D35 2.72586 0.00000 0.00000 -0.00044 -0.00044 2.72542 D36 -1.55764 0.00000 0.00000 -0.00045 -0.00045 -1.55809 D37 0.55088 0.00000 0.00000 -0.00041 -0.00041 0.55047 D38 -0.83003 0.00000 0.00000 -0.00036 -0.00036 -0.83039 D39 1.16965 0.00000 0.00000 -0.00037 -0.00037 1.16928 D40 -3.00501 0.00000 0.00000 -0.00033 -0.00033 -3.00534 D41 0.96193 0.00000 0.00000 -0.00040 -0.00040 0.96153 D42 2.96161 0.00000 0.00000 -0.00041 -0.00041 2.96120 D43 -1.21306 0.00000 0.00000 -0.00037 -0.00037 -1.21342 D44 -0.99636 0.00000 0.00000 -0.00015 -0.00015 -0.99651 D45 3.04002 0.00000 0.00000 -0.00015 -0.00015 3.03986 D46 1.00160 0.00000 0.00000 -0.00015 -0.00015 1.00145 D47 -3.11052 0.00000 0.00000 -0.00014 -0.00014 -3.11066 D48 0.92586 0.00000 0.00000 -0.00014 -0.00014 0.92572 D49 -1.11257 0.00000 0.00000 -0.00013 -0.00013 -1.11270 D50 1.12717 0.00000 0.00000 -0.00011 -0.00011 1.12706 D51 -1.11964 0.00000 0.00000 -0.00011 -0.00011 -1.11975 D52 3.12512 0.00000 0.00000 -0.00010 -0.00010 3.12502 D53 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D54 -2.09791 0.00000 0.00000 0.00059 0.00059 -2.09732 D55 2.16674 0.00000 0.00000 0.00058 0.00058 2.16732 D56 -2.16791 0.00000 0.00000 0.00059 0.00059 -2.16731 D57 2.01791 0.00000 0.00000 0.00064 0.00064 2.01855 D58 -0.00062 0.00000 0.00000 0.00063 0.00063 0.00000 D59 2.09672 0.00000 0.00000 0.00060 0.00060 2.09732 D60 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D61 -2.01918 0.00000 0.00000 0.00064 0.00064 -2.01855 D62 -1.78297 0.00000 0.00000 -0.00028 -0.00028 -1.78325 D63 2.37630 0.00000 0.00000 -0.00026 -0.00026 2.37604 D64 0.30170 0.00000 0.00000 -0.00026 -0.00026 0.30144 D65 1.78299 0.00000 0.00000 0.00026 0.00026 1.78325 D66 -2.37626 0.00000 0.00000 0.00023 0.00023 -2.37604 D67 -0.30169 0.00000 0.00000 0.00025 0.00025 -0.30144 D68 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D69 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D70 1.91792 -0.00001 0.00000 0.00002 0.00002 1.91794 D71 1.77271 0.00000 0.00000 0.00014 0.00014 1.77285 D72 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D73 -2.59239 0.00000 0.00000 0.00000 0.00000 -2.59239 D74 -1.91805 0.00000 0.00000 0.00011 0.00011 -1.91794 D75 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59240 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 -2.16080 0.00000 0.00000 0.00014 0.00014 -2.16065 D78 -0.18735 0.00000 0.00000 0.00018 0.00018 -0.18717 D79 2.47158 0.00000 0.00000 0.00016 0.00016 2.47174 D80 2.16085 0.00000 0.00000 -0.00020 -0.00020 2.16065 D81 0.18730 0.00000 0.00000 -0.00014 -0.00014 0.18717 D82 -2.47166 0.00000 0.00000 -0.00008 -0.00008 -2.47174 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-6.331017D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7615 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7623 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0013 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.672 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.318 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9476 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4773 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1849 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0012 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6656 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3168 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9495 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4806 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1942 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1667 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0556 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3245 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9631 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1834 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8255 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.0601 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1632 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1845 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.963 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3227 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5847 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8904 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8899 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5601 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5622 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0493 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.584 -DE/DX = 0.0 ! ! A39 A(4,16,22) 102.2608 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.247 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9523 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4618 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0509 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.5726 -DE/DX = 0.0 ! ! A45 A(3,17,23) 102.271 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2499 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9494 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4625 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8346 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8365 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0066 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7617 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.75 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.005 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1577 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2896 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0253 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4553 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.008 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6771 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1524 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2831 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4513 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0158 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6782 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5165 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2974 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1309 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2092 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.977 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5947 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.5465 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6397 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.068 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.1036 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1645 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.3725 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2358 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0323 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7597 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5702 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1616 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0463 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1805 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2463 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5631 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5571 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 67.0161 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1745 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1144 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6876 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.503 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0871 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1802 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3872 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2196 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0477 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7453 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5818 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1508 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0561 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) -0.0309 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.2012 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 124.1453 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -124.2119 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.6178 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0356 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.1331 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0373 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.6907 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.1565 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 136.1521 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 17.2862 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.1576 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -136.1499 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -17.2854 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) -0.0094 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.575 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 109.8888 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 101.5687 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0031 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -148.5331 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -109.8964 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 148.5381 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0018 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -123.8045 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -10.7341 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 141.6113 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 123.8076 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 10.7317 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -141.6159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d)|C9H12O2|CH3114|08- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||endooptfreqTSb3lyp1||0,1|C,0.7852887068,0.7058932596,1.529 0925031|C,0.7853517234,-0.7055499793,1.5292720227|C,1.1078662835,-1.36 6363514,0.358223689|C,1.1078799588,1.3664280241,0.3579103355|H,0.31848 50298,1.2455920133,2.3491878527|H,0.3186712124,-1.2450943644,2.3495401 107|H,0.9704448864,-2.4453132927,0.305825765|H,0.9704519512,2.44536237 3,0.3052473799|C,2.1157352342,0.7787516186,-0.6079846339|H,1.944832957 7,1.1718135812,-1.6192197728|H,3.1130272078,1.1395680055,-0.320899563| C,2.1154342042,-0.7789092044,-0.6081189921|H,3.1127635868,-1.140179832 3,-0.3217480546|H,1.9437497674,-1.1717301303,-1.6193222431|C,-2.578861 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SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 12 minutes 30.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:27:58 2017.