Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7856. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- TS endo B3LYP ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60044 -0.70394 1.45255 C 0.60051 0.70403 1.45252 C 0.99064 1.35667 0.29091 C 2.08105 0.77122 -0.57433 C 2.08102 -0.77135 -0.57423 C 0.99046 -1.35666 0.29094 H 0.13868 -1.24931 2.27034 H 0.13875 1.24948 2.27026 H 0.83621 2.43004 0.18874 H 2.01849 1.15692 -1.60868 H 2.01863 -1.15718 -1.60853 H 0.83597 -2.43002 0.18883 H 3.05463 1.13681 -0.1826 H 3.05453 -1.1369 -0.18227 C -0.62254 0.69964 -0.95584 C -0.62255 -0.6997 -0.95579 C -2.40403 0.00005 0.32816 H -3.44958 0.00006 -0.00436 H -2.23771 0.00008 1.41334 O -1.74922 1.16427 -0.24387 O -1.74928 -1.16423 -0.24379 H -0.2952 1.41435 -1.6865 H -0.29535 -1.41442 -1.68651 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1419 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4114 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4115 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0732 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0409 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1467 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0423 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1459 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8897 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0041 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1246 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.5371 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5108 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 95.2438 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 98.0995 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8079 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0943 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 107.6428 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4197 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.2063 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3414 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.808 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4196 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.2051 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0956 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 107.6414 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3425 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0007 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1243 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5415 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5109 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2496 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0984 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.861 calculate D2E/DX2 analytically ! ! A32 A(3,15,20) 101.9226 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 87.8385 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 109.2177 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 131.7573 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 111.5716 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.8628 calculate D2E/DX2 analytically ! ! A38 A(6,16,21) 101.923 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 87.8478 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 109.2167 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 131.7529 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 111.5703 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 116.3555 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 108.0668 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 108.0671 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 108.7129 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 108.7136 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 106.4974 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 107.1305 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 107.1304 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1082 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1137 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.445 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0521 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.1001 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5284 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0256 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.9265 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4377 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0494 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.0987 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5364 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0234 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -103.9273 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7181 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.3214 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -86.828 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6872 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.084 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 69.7667 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -68.1172 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 56.4861 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,13) 171.3367 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.2572 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,20) 57.6715 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 169.268 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 63.9868 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,20) 178.9155 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) -69.488 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -179.2753 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,20) -64.3466 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) 47.2499 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0082 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.9813 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -119.6369 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9632 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.01 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.3918 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 119.6556 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.3713 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0106 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.732 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6831 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.1113 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.3363 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0788 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -56.493 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 86.8118 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -69.7731 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,16) -171.3448 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 57.2559 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,21) -57.6725 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -169.2697 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -63.9866 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,21) -178.915 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 69.4878 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 179.2745 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,21) 64.346 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -47.2512 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 0.0008 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,21) 110.0119 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) -103.5779 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,6) -110.0094 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) 0.0017 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) 146.4119 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,6) 103.5667 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) -146.4222 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.012 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,17) -108.401 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) 5.526 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) 159.1904 calculate D2E/DX2 analytically ! ! D74 D(6,16,21,17) 108.4 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) -5.5287 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) -159.1812 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -124.6448 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 108.2326 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) -8.7429 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 124.6456 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -108.2311 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) 8.7439 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 0.600436 -0.703940 1.452554 2 6 0 0.600506 0.704033 1.452515 3 6 0 0.990638 1.356670 0.290906 4 6 0 2.081047 0.771221 -0.574333 5 6 0 2.081023 -0.771348 -0.574232 6 6 0 0.990464 -1.356658 0.290935 7 1 0 0.138677 -1.249307 2.270340 8 1 0 0.138753 1.249480 2.270256 9 1 0 0.836205 2.430036 0.188738 10 1 0 2.018486 1.156922 -1.608676 11 1 0 2.018630 -1.157180 -1.608532 12 1 0 0.835966 -2.430024 0.188832 13 1 0 3.054625 1.136813 -0.182597 14 1 0 3.054526 -1.136899 -0.182265 15 6 0 -0.622542 0.699641 -0.955844 16 6 0 -0.622551 -0.699697 -0.955786 17 6 0 -2.404030 0.000046 0.328155 18 1 0 -3.449582 0.000063 -0.004357 19 1 0 -2.237711 0.000084 1.413342 20 8 0 -1.749219 1.164268 -0.243870 21 8 0 -1.749278 -1.164234 -0.243793 22 1 0 -0.295202 1.414352 -1.686495 23 1 0 -0.295347 -1.414420 -1.686505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407973 0.000000 3 C 2.397456 1.388335 0.000000 4 C 2.911457 2.510902 1.510093 0.000000 5 C 2.510885 2.911423 2.542806 1.542569 0.000000 6 C 1.388352 2.397453 2.713328 2.542819 1.510106 7 H 1.086011 2.167409 3.381584 3.993432 3.477462 8 H 2.167403 1.086015 2.157551 3.477488 3.993403 9 H 3.387421 2.152155 1.089221 2.209881 3.518601 10 H 3.852895 3.403919 2.169051 1.105687 2.189112 11 H 3.403961 3.852947 3.314223 2.189108 1.105683 12 H 2.152170 3.387425 3.791226 3.518610 2.209896 13 H 3.476368 2.980535 2.128987 1.111291 2.177695 14 H 2.980377 3.476169 3.271301 2.177682 1.111294 15 C 3.044026 2.701122 2.142060 2.731312 3.101403 16 C 2.701077 3.044050 2.895732 3.101378 2.731305 17 C 3.284309 3.284360 3.655898 4.639516 4.639510 18 H 4.361291 4.361337 4.652216 5.613147 5.613147 19 H 2.924426 2.924475 3.677285 4.816345 4.816329 20 O 3.448033 2.934407 2.798182 3.864535 4.304242 21 O 2.934386 3.448096 3.761383 4.304257 3.864551 22 H 3.891395 3.340693 2.359412 2.701311 3.414800 23 H 3.340793 3.891509 3.639073 3.414850 2.701449 6 7 8 9 10 6 C 0.000000 7 H 2.157570 0.000000 8 H 3.381579 2.498787 0.000000 9 H 3.791212 4.284528 2.492563 0.000000 10 H 3.314127 4.936637 4.311389 2.499861 0.000000 11 H 2.169076 4.311422 4.936694 4.182873 2.314102 12 H 1.089224 2.492585 4.284528 4.860060 4.182771 13 H 3.271451 4.495912 3.812019 2.594553 1.762864 14 H 2.128982 3.811834 4.495709 4.216825 2.893033 15 C 2.895619 3.845272 3.360002 2.536194 2.758682 16 C 2.141898 3.359974 3.845286 3.637737 3.293687 17 C 3.655765 3.434869 3.434907 4.052581 4.964708 18 H 4.652085 4.428405 4.428437 4.930520 5.814803 19 H 3.677181 2.818270 2.818310 4.105275 5.346595 20 O 3.761243 3.963679 3.145239 2.910968 4.007287 21 O 2.798061 3.145231 3.963725 4.448661 4.631060 22 H 3.638910 4.789559 3.983890 2.414165 2.329266 23 H 2.359431 3.984001 4.789652 4.424566 3.460012 11 12 13 14 15 11 H 0.000000 12 H 2.499869 0.000000 13 H 2.892919 4.216958 0.000000 14 H 1.762875 2.594589 2.273712 0.000000 15 C 3.293869 3.637627 3.782934 4.182360 0.000000 16 C 2.758841 2.536031 4.182369 3.782906 1.399338 17 C 4.964862 4.052434 5.599109 5.599018 2.304731 18 H 5.814975 4.930372 6.605201 6.605131 3.063804 19 H 5.346721 4.105160 5.643403 5.643267 2.951473 20 O 4.631210 4.448522 4.804313 5.326831 1.411448 21 O 4.007455 2.910820 5.326917 4.804276 2.291415 22 H 3.460155 4.424434 3.682401 4.471271 1.073226 23 H 2.329537 2.414168 4.471336 3.682581 2.260570 16 17 18 19 20 16 C 0.000000 17 C 2.304737 0.000000 18 H 3.063819 1.097152 0.000000 19 H 2.951475 1.097858 1.865074 0.000000 20 O 2.291412 1.453067 2.074602 2.083339 0.000000 21 O 1.411468 1.453056 2.074597 2.083339 2.328502 22 H 2.260596 3.241332 3.844465 3.922051 2.063462 23 H 1.073239 3.241313 3.844422 3.922072 3.293110 21 22 23 21 O 0.000000 22 H 3.293149 0.000000 23 H 2.063474 2.828772 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 -0.600436 0.703940 1.452554 2 6 0 -0.600506 -0.704033 1.452515 3 6 0 -0.990638 -1.356670 0.290906 4 6 0 -2.081047 -0.771221 -0.574333 5 6 0 -2.081023 0.771348 -0.574232 6 6 0 -0.990464 1.356658 0.290935 7 1 0 -0.138677 1.249307 2.270340 8 1 0 -0.138753 -1.249480 2.270256 9 1 0 -0.836205 -2.430036 0.188738 10 1 0 -2.018486 -1.156922 -1.608676 11 1 0 -2.018630 1.157180 -1.608532 12 1 0 -0.835966 2.430024 0.188832 13 1 0 -3.054625 -1.136813 -0.182597 14 1 0 -3.054526 1.136899 -0.182265 15 6 0 0.622542 -0.699641 -0.955844 16 6 0 0.622551 0.699697 -0.955786 17 6 0 2.404030 -0.000046 0.328155 18 1 0 3.449582 -0.000063 -0.004357 19 1 0 2.237711 -0.000084 1.413342 20 8 0 1.749219 -1.164268 -0.243870 21 8 0 1.749278 1.164234 -0.243793 22 1 0 0.295202 -1.414352 -1.686495 23 1 0 0.295347 1.414420 -1.686505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533671 1.0814105 0.9942722 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134659773727 1.330253744706 2.744929322364 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 -1.134659773727 1.330253744706 2.744929322364 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 -1.134659773727 1.330253744706 2.744929322364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134659773727 1.330253744706 2.744929322364 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134791892106 -1.330429627800 2.744855623045 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 -1.134791892106 -1.330429627800 2.744855623045 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 -1.134791892106 -1.330429627800 2.744855623045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134791892106 -1.330429627800 2.744855623045 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872034452480 -2.563734867001 0.549732739550 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 -1.872034452480 -2.563734867001 0.549732739550 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 -1.872034452480 -2.563734867001 0.549732739550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872034452480 -2.563734867001 0.549732739550 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.932608902862 -1.457396718039 -1.085332009942 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 -3.932608902862 -1.457396718039 -1.085332009942 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 -3.932608902862 -1.457396718039 -1.085332009942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.932608902862 -1.457396718039 -1.085332009942 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.932563727415 1.457636233043 -1.085141147603 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 C5 Shell 18 SP 3 bf 62 - 65 -3.932563727415 1.457636233043 -1.085141147603 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 C5 Shell 19 SP 1 bf 66 - 69 -3.932563727415 1.457636233043 -1.085141147603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.932563727415 1.457636233043 -1.085141147603 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.871705953194 2.563711961710 0.549787541607 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 C6 Shell 22 SP 3 bf 77 - 80 -1.871705953194 2.563711961710 0.549787541607 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 C6 Shell 23 SP 1 bf 81 - 84 -1.871705953194 2.563711961710 0.549787541607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.871705953194 2.563711961710 0.549787541607 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.262061787256 2.360848069897 4.290320897672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.262061787256 2.360848069897 4.290320897672 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.262205118134 -2.361175024527 4.290162160677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.262205118134 -2.361175024527 4.290162160677 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.580198252756 -4.592102629533 0.356663200005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.580198252756 -4.592102629533 0.356663200005 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.814385701761 -2.186265970001 -3.039957007410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.814385701761 -2.186265970001 -3.039957007410 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.814658089323 2.186753053545 -3.039684886846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.814658089323 2.186753053545 -3.039684886846 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.579747168959 4.592079759886 0.356840834261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.579747168959 4.592079759886 0.356840834261 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.772404649683 -2.148265586744 -0.345058253550 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 -5.772404649683 -2.148265586744 -0.345058253550 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.772217829135 2.148427398323 -0.344430864474 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 -5.772217829135 2.148427398323 -0.344430864474 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.176433874761 -1.322129809510 -1.806283316626 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 1.176433874761 -1.322129809510 -1.806283316626 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 1.176433874761 -1.322129809510 -1.806283316626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.176433874761 -1.322129809510 -1.806283316626 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176450720842 1.322235777831 -1.806173712510 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 1.176450720842 1.322235777831 -1.806173712510 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 1.176450720842 1.322235777831 -1.806173712510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176450720842 1.322235777831 -1.806173712510 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.542958223065 -0.000086650027 0.620123148273 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 4.542958223065 -0.000086650027 0.620123148273 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 4.542958223065 -0.000086650027 0.620123148273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.542958223065 -0.000086650027 0.620123148273 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.518765160757 -0.000118654737 -0.008233467625 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 6.518765160757 -0.000118654737 -0.008233467625 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.228660862374 -0.000158478810 2.670829381241 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 4.228660862374 -0.000158478810 2.670829381241 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305544898590 -2.200147463459 -0.460847442890 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305544898590 -2.200147463459 -0.460847442890 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305544898590 -2.200147463459 -0.460847442890 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305544898590 -2.200147463459 -0.460847442890 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.305656123772 2.200083616424 -0.460701933978 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 O21 Shell 62 SP 3 bf 172 - 175 3.305656123772 2.200083616424 -0.460701933978 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 O21 Shell 63 SP 1 bf 176 - 179 3.305656123772 2.200083616424 -0.460701933978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.305656123772 2.200083616424 -0.460701933978 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.557851004885 -2.672737901439 -3.187013605345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.557851004885 -2.672737901439 -3.187013605345 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.558124688793 2.672866470953 -3.187032502606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.558124688793 2.672866470953 -3.187032502606 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6020253604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.485119283 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. 60 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 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 391 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 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32776 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70220 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84876 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89324 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06444 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19658 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44013 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54388 1.58074 1.63308 Alpha virt. eigenvalues -- 1.65280 1.65751 1.71055 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15213 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54845 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13295 4.01601 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89270 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 -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00008 0.00003 -0.00013 -0.00024 0.00048 3 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00084 -0.00038 0.00131 -0.00004 -0.00142 7 3PX 0.00006 -0.00003 0.00006 0.00006 -0.00032 8 3PY -0.00025 0.00014 0.00025 -0.00031 0.00161 9 3PZ -0.00026 0.00016 -0.00036 -0.00015 -0.00004 10 4XX -0.00006 0.00005 -0.00011 -0.00013 0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00003 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 17 2S 0.00007 -0.00004 -0.00013 -0.00024 -0.00048 18 2PX 0.00006 0.00000 -0.00009 -0.00004 0.00000 19 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 20 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 21 3S -0.00080 0.00046 0.00131 -0.00004 0.00142 22 3PX -0.00006 0.00003 0.00006 0.00006 0.00032 23 3PY -0.00026 0.00012 -0.00025 0.00030 0.00161 24 3PZ 0.00028 -0.00012 -0.00036 -0.00015 0.00004 25 4XX 0.00008 -0.00001 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 0.00000 -0.00006 -0.00013 -0.00015 27 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 28 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 29 4XZ -0.00002 -0.00001 0.00002 -0.00006 -0.00005 30 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00001 0.00017 -0.00048 -0.00101 33 2PX 0.00006 0.00003 0.00002 -0.00004 0.00003 34 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00095 -0.00002 -0.00123 0.00200 0.00438 37 3PX -0.00021 -0.00015 -0.00029 0.00110 0.00154 38 3PY 0.00036 -0.00006 -0.00060 0.00031 0.00116 39 3PZ -0.00029 -0.00018 -0.00042 -0.00013 0.00011 40 4XX 0.00005 0.00000 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00002 -0.00001 -0.00004 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 47 2S 0.00014 0.00001 -0.00005 -0.00012 -0.00011 48 2PX 0.00001 0.00000 -0.00001 -0.00014 -0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 51 3S -0.00100 -0.00003 0.00014 0.00028 -0.00031 52 3PX -0.00052 0.00001 0.00023 0.00036 0.00039 53 3PY -0.00008 0.00013 0.00017 -0.00004 -0.00019 54 3PZ -0.00012 -0.00003 0.00008 -0.00035 -0.00053 55 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 59 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 60 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 62 2S -0.00007 0.00012 -0.00005 -0.00012 0.00011 63 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00056 -0.00084 0.00014 0.00028 0.00031 67 3PX 0.00031 -0.00041 0.00023 0.00036 -0.00039 68 3PY -0.00015 -0.00001 -0.00017 0.00004 -0.00019 69 3PZ 0.00005 -0.00011 0.00008 -0.00035 0.00053 70 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY -0.00001 0.00003 -0.00003 -0.00006 0.00005 72 4ZZ -0.00001 0.00003 -0.00001 -0.00003 0.00003 73 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 74 4XZ 0.00001 -0.00002 0.00002 -0.00002 0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 76 6 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 77 2S 0.00005 -0.00009 0.00017 -0.00048 0.00101 78 2PX -0.00001 0.00007 0.00002 -0.00004 -0.00003 79 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 80 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 81 3S -0.00056 0.00076 -0.00123 0.00201 -0.00438 82 3PX 0.00000 -0.00026 -0.00029 0.00111 -0.00154 83 3PY 0.00026 -0.00026 0.00060 -0.00031 0.00116 84 3PZ 0.00002 -0.00034 -0.00042 -0.00013 -0.00011 85 4XX -0.00003 0.00004 0.00004 -0.00004 0.00007 86 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 87 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 88 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 89 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 90 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 91 7 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 92 2S 0.00002 -0.00002 -0.00023 -0.00002 -0.00006 93 8 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 94 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00002 0.00001 0.00001 -0.00010 -0.00014 96 2S 0.00004 -0.00002 -0.00016 -0.00016 -0.00019 97 10 H 1S 0.00007 0.00001 -0.00002 -0.00005 -0.00005 98 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 99 11 H 1S -0.00004 0.00006 -0.00002 -0.00005 0.00005 100 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 101 12 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 102 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 103 13 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 104 2S -0.00010 0.00001 0.00008 0.00039 0.00043 105 14 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 106 2S 0.00007 -0.00007 0.00008 0.00039 -0.00043 107 15 C 1S 0.00001 0.00000 -0.00015 0.70156 0.70296 108 2S 0.00021 0.00014 -0.00042 0.03467 0.03584 109 2PX 0.00028 0.00004 0.00001 0.00032 0.00027 110 2PY -0.00014 -0.00007 -0.00014 -0.00022 0.00013 111 2PZ 0.00017 0.00003 0.00000 0.00053 0.00063 112 3S -0.00204 -0.00050 0.00097 -0.00804 -0.02102 113 3PX -0.00120 0.00009 0.00072 0.00015 -0.00040 114 3PY 0.00069 0.00025 0.00052 0.00079 -0.00507 115 3PZ -0.00081 0.00014 0.00075 -0.00103 -0.00367 116 4XX 0.00014 0.00001 0.00007 -0.00633 -0.00606 117 4YY 0.00012 -0.00007 -0.00004 -0.00637 -0.00573 118 4ZZ 0.00006 -0.00001 -0.00006 -0.00632 -0.00601 119 4XY -0.00008 -0.00005 0.00004 -0.00007 0.00005 120 4XZ 0.00008 0.00001 0.00015 0.00017 0.00015 121 4YZ -0.00006 -0.00005 -0.00001 0.00011 0.00003 122 16 C 1S -0.00001 0.00000 -0.00015 0.70260 -0.70192 123 2S -0.00001 0.00025 -0.00042 0.03473 -0.03579 124 2PX -0.00013 0.00025 0.00001 0.00032 -0.00027 125 2PY -0.00003 0.00015 0.00014 0.00022 0.00013 126 2PZ -0.00008 0.00015 0.00000 0.00053 -0.00063 127 3S 0.00078 -0.00195 0.00097 -0.00808 0.02101 128 3PX 0.00078 -0.00093 0.00072 0.00015 0.00040 129 3PY 0.00020 -0.00071 -0.00052 -0.00078 -0.00507 130 3PZ 0.00059 -0.00058 0.00075 -0.00104 0.00366 131 4XX -0.00008 0.00012 0.00007 -0.00634 0.00605 132 4YY -0.00013 0.00006 -0.00004 -0.00638 0.00572 133 4ZZ -0.00005 0.00004 -0.00006 -0.00633 0.00600 134 4XY -0.00001 0.00009 -0.00004 0.00007 0.00005 135 4XZ -0.00004 0.00007 0.00015 0.00017 -0.00015 136 4YZ 0.00001 0.00007 0.00001 -0.00011 0.00003 137 17 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 138 2S 0.00012 0.00024 0.04856 -0.00063 0.00000 139 2PX -0.00008 -0.00016 -0.00075 -0.00005 0.00000 140 2PY -0.00036 0.00018 0.00000 0.00000 0.00012 141 2PZ -0.00008 -0.00016 -0.00055 -0.00008 0.00000 142 3S -0.00125 -0.00243 -0.01419 0.00283 0.00000 143 3PX 0.00026 0.00051 0.00099 -0.00136 0.00000 144 3PY 0.00096 -0.00049 0.00000 0.00000 0.00018 145 3PZ 0.00027 0.00052 0.00022 -0.00067 0.00000 146 4XX 0.00006 0.00012 -0.00869 0.00008 0.00000 147 4YY 0.00020 0.00038 -0.00878 -0.00001 0.00000 148 4ZZ 0.00005 0.00010 -0.00871 -0.00005 0.00000 149 4XY 0.00015 -0.00008 0.00000 0.00000 0.00000 150 4XZ 0.00005 0.00010 -0.00003 0.00022 0.00000 151 4YZ 0.00015 -0.00008 0.00000 0.00000 0.00002 152 18 H 1S 0.00008 0.00015 -0.00019 -0.00008 0.00000 153 2S 0.00004 0.00007 0.00242 0.00011 0.00000 154 19 H 1S 0.00007 0.00013 -0.00007 -0.00013 0.00000 155 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 156 20 O 1S 0.94503 0.30398 -0.00008 -0.00004 -0.00015 157 2S 0.02447 0.00793 -0.00008 0.00002 -0.00046 158 2PX -0.00023 -0.00007 -0.00008 0.00008 0.00005 159 2PY 0.00082 0.00025 0.00000 0.00003 -0.00004 160 2PZ -0.00009 -0.00001 -0.00006 0.00007 0.00001 161 3S 0.01244 0.00384 0.00171 0.00046 0.00429 162 3PX -0.00039 -0.00002 0.00059 -0.00045 -0.00080 163 3PY 0.00033 0.00021 -0.00011 -0.00060 0.00050 164 3PZ -0.00014 -0.00003 0.00043 -0.00024 -0.00001 165 4XX -0.00780 -0.00249 -0.00019 -0.00019 -0.00042 166 4YY -0.00786 -0.00256 -0.00051 -0.00005 -0.00042 167 4ZZ -0.00780 -0.00248 -0.00007 -0.00008 -0.00036 168 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 169 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 170 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 171 21 O 1S -0.30397 0.94504 -0.00008 -0.00004 0.00015 172 2S -0.00782 0.02451 -0.00008 0.00002 0.00046 173 2PX 0.00008 -0.00023 -0.00008 0.00008 -0.00005 174 2PY 0.00028 -0.00081 0.00000 -0.00003 -0.00004 175 2PZ 0.00004 -0.00008 -0.00006 0.00007 -0.00001 176 3S -0.00413 0.01235 0.00171 0.00047 -0.00429 177 3PX 0.00021 -0.00033 0.00059 -0.00046 0.00080 178 3PY 0.00002 -0.00040 0.00011 0.00059 0.00050 179 3PZ 0.00006 -0.00014 0.00043 -0.00024 0.00001 180 4XX 0.00253 -0.00779 -0.00019 -0.00020 0.00042 181 4YY 0.00250 -0.00788 -0.00051 -0.00005 0.00042 182 4ZZ 0.00253 -0.00779 -0.00007 -0.00009 0.00036 183 4XY -0.00001 0.00001 0.00017 -0.00008 0.00015 184 4XZ -0.00001 -0.00004 -0.00017 -0.00028 0.00034 185 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 186 22 H 1S 0.00008 0.00009 0.00006 -0.00022 -0.00011 187 2S 0.00005 0.00014 0.00034 0.00161 0.00052 188 23 H 1S 0.00003 0.00012 0.00006 -0.00022 0.00011 189 2S 0.00009 0.00012 0.00034 0.00161 -0.00052 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.01253 -0.00710 -0.00547 -0.00333 0.69868 2 2S 0.00012 -0.00016 -0.00029 -0.00030 0.03486 3 2PX 0.00013 -0.00006 0.00003 0.00001 0.00016 4 2PY -0.00007 0.00012 0.00010 -0.00001 0.00011 5 2PZ 0.00015 0.00005 0.00002 0.00013 -0.00029 6 3S 0.00624 -0.00843 -0.00101 -0.00291 -0.00820 7 3PX -0.00122 0.00210 0.00009 0.00078 -0.00012 8 3PY 0.00046 0.00031 -0.00019 0.00032 -0.00069 9 3PZ -0.00312 0.00466 0.00027 0.00118 0.00127 10 4XX -0.00027 0.00008 0.00003 -0.00002 -0.00659 11 4YY -0.00024 0.00018 0.00006 0.00000 -0.00667 12 4ZZ -0.00027 0.00011 0.00006 0.00001 -0.00651 13 4XY 0.00008 -0.00006 -0.00001 0.00003 0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 4YZ 0.00014 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0.00006 0.00001 76 6 C 1S 0.79571 -0.45649 -0.32572 -0.19678 -0.01141 77 2S 0.04045 -0.02443 -0.01653 -0.01060 -0.00076 78 2PX 0.00014 -0.00006 0.00005 -0.00009 -0.00002 79 2PY -0.00026 0.00050 0.00014 0.00022 0.00007 80 2PZ -0.00012 0.00020 0.00011 0.00002 -0.00022 81 3S -0.01697 0.01809 0.00842 0.01138 0.00262 82 3PX -0.00109 0.00029 -0.00099 -0.00133 0.00056 83 3PY 0.00289 -0.00615 -0.00103 -0.00373 -0.00058 84 3PZ -0.00060 0.00060 -0.00118 -0.00097 0.00139 85 4XX -0.00729 0.00382 0.00279 0.00147 0.00003 86 4YY -0.00692 0.00369 0.00281 0.00147 0.00010 87 4ZZ -0.00707 0.00371 0.00274 0.00149 -0.00009 88 4XY 0.00003 -0.00004 -0.00005 -0.00005 0.00000 89 4XZ 0.00009 0.00004 -0.00014 -0.00009 -0.00004 90 4YZ -0.00012 0.00003 0.00000 -0.00005 0.00003 91 7 H 1S -0.00007 -0.00007 0.00005 -0.00002 -0.00027 92 2S 0.00064 -0.00092 0.00010 -0.00016 0.00133 93 8 H 1S -0.00010 0.00002 0.00005 0.00002 -0.00028 94 2S -0.00001 0.00112 0.00009 0.00017 0.00134 95 9 H 1S -0.00007 -0.00017 -0.00006 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0.00000 -0.00033 155 2S 0.00035 0.00011 -0.00015 0.00000 0.00006 156 20 O 1S -0.00002 0.00007 -0.00005 0.00009 0.00006 157 2S -0.00009 0.00035 -0.00023 0.00044 0.00033 158 2PX 0.00001 -0.00002 0.00002 -0.00003 0.00002 159 2PY 0.00000 0.00001 -0.00001 0.00001 0.00004 160 2PZ -0.00003 -0.00001 0.00003 -0.00002 -0.00003 161 3S 0.00050 -0.00246 0.00127 -0.00287 -0.00198 162 3PX -0.00009 0.00113 -0.00047 0.00097 0.00018 163 3PY 0.00020 -0.00035 0.00014 -0.00039 -0.00074 164 3PZ 0.00015 0.00025 -0.00031 0.00038 -0.00007 165 4XX -0.00003 0.00004 -0.00009 0.00014 0.00019 166 4YY -0.00006 0.00017 -0.00013 0.00026 0.00003 167 4ZZ -0.00003 0.00023 -0.00016 0.00026 0.00019 168 4XY -0.00002 0.00005 -0.00004 0.00007 0.00004 169 4XZ -0.00001 -0.00003 0.00004 -0.00003 -0.00003 170 4YZ -0.00001 -0.00003 -0.00001 0.00002 -0.00004 171 21 O 1S 0.00002 -0.00006 -0.00005 -0.00009 0.00006 172 2S 0.00013 -0.00034 -0.00023 -0.00044 0.00033 173 2PX 0.00000 0.00002 0.00002 0.00003 0.00002 174 2PY -0.00001 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2PX 0.59064 110 2PY 0.75214 111 2PZ 0.65204 112 3S 0.49972 113 3PX 0.22994 114 3PY 0.17294 115 3PZ 0.28462 116 4XX -0.00429 117 4YY 0.00769 118 4ZZ -0.00639 119 4XY 0.01189 120 4XZ 0.01191 121 4YZ 0.01306 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59063 125 2PY 0.75214 126 2PZ 0.65204 127 3S 0.49974 128 3PX 0.22994 129 3PY 0.17297 130 3PZ 0.28460 131 4XX -0.00429 132 4YY 0.00769 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99201 138 2S 0.71441 139 2PX 0.70980 140 2PY 0.51692 141 2PZ 0.73152 142 3S 0.46943 143 3PX 0.23152 144 3PY 0.10868 145 3PZ 0.24869 146 4XX 0.01212 147 4YY 0.00097 148 4ZZ 0.01387 149 4XY 0.01753 150 4XZ 0.00775 151 4YZ 0.01664 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53879 155 2S 0.31008 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91389 159 2PY 0.95084 160 2PZ 1.03256 161 3S 1.02313 162 3PX 0.50562 163 3PY 0.56737 164 3PZ 0.59991 165 4XX 0.00218 166 4YY -0.00149 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 O 1S 1.99239 172 2S 0.89948 173 2PX 0.91389 174 2PY 0.95082 175 2PZ 1.03257 176 3S 1.02314 177 3PX 0.50562 178 3PY 0.56736 179 3PZ 0.59993 180 4XX 0.00218 181 4YY -0.00149 182 4ZZ -0.00786 183 4XY 0.00778 184 4XZ 0.00380 185 4YZ 0.00596 186 22 H 1S 0.53160 187 2S 0.30281 188 23 H 1S 0.53160 189 2S 0.30282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882679 0.551358 -0.040488 -0.029304 -0.024939 0.527974 2 C 0.551358 4.882603 0.528005 -0.024940 -0.029301 -0.040485 3 C -0.040488 0.528005 5.034191 0.365911 -0.038516 -0.023542 4 C -0.029304 -0.024940 0.365911 5.086072 0.334335 -0.038510 5 C -0.024939 -0.029301 -0.038516 0.334335 5.086095 0.365891 6 C 0.527974 -0.040485 -0.023542 -0.038510 0.365891 5.034214 7 H 0.368951 -0.050666 0.005936 -0.000131 0.005176 -0.050516 8 H -0.050669 0.368951 -0.050517 0.005176 -0.000131 0.005936 9 H 0.006848 -0.036894 0.361979 -0.051167 0.005494 0.000278 10 H 0.000771 0.004050 -0.039160 0.359011 -0.030673 0.002019 11 H 0.004051 0.000770 0.002020 -0.030674 0.359011 -0.039154 12 H -0.036894 0.006848 0.000279 0.005494 -0.051162 0.361978 13 H 0.002366 -0.006292 -0.033027 0.363292 -0.035443 0.002074 14 H -0.006295 0.002367 0.002071 -0.035442 0.363290 -0.033025 15 C -0.036081 -0.021689 0.159104 -0.025137 -0.012987 -0.012645 16 C -0.021702 -0.036069 -0.012643 -0.012983 -0.025152 0.159125 17 C -0.000107 -0.000108 0.000365 -0.000034 -0.000034 0.000364 18 H 0.000462 0.000461 -0.000134 0.000005 0.000005 -0.000134 19 H -0.000763 -0.000762 0.001403 -0.000039 -0.000039 0.001403 20 O 0.002956 0.003095 -0.032971 0.000865 0.000257 -0.000167 21 O 0.003096 0.002953 -0.000166 0.000257 0.000866 -0.032978 22 H 0.001387 0.000169 -0.034844 -0.002550 0.000143 0.002269 23 H 0.000171 0.001386 0.002269 0.000142 -0.002548 -0.034849 7 8 9 10 11 12 1 C 0.368951 -0.050669 0.006848 0.000771 0.004051 -0.036894 2 C -0.050666 0.368951 -0.036894 0.004050 0.000770 0.006848 3 C 0.005936 -0.050517 0.361979 -0.039160 0.002020 0.000279 4 C -0.000131 0.005176 -0.051167 0.359011 -0.030674 0.005494 5 C 0.005176 -0.000131 0.005494 -0.030673 0.359011 -0.051162 6 C -0.050516 0.005936 0.000278 0.002019 -0.039154 0.361978 7 H 0.612701 -0.007234 -0.000140 0.000015 -0.000175 -0.007364 8 H -0.007234 0.612706 -0.007364 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007364 0.607351 -0.001366 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001366 0.627267 -0.012253 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012253 0.627253 -0.001366 12 H -0.007364 -0.000140 -0.000004 -0.000179 -0.001366 0.607349 13 H 0.000005 -0.000024 -0.000897 -0.042683 0.004904 -0.000119 14 H -0.000024 0.000005 -0.000119 0.004905 -0.042678 -0.000897 15 C 0.000523 0.000658 -0.014497 -0.006428 0.000641 0.001639 16 C 0.000658 0.000524 0.001638 0.000641 -0.006423 -0.014503 17 C -0.000235 -0.000235 -0.000118 -0.000011 -0.000011 -0.000118 18 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 19 H 0.001127 0.001127 -0.000006 -0.000003 -0.000003 -0.000006 20 O -0.000046 0.000094 0.001670 0.000187 -0.000005 -0.000020 21 O 0.000094 -0.000046 -0.000020 -0.000005 0.000186 0.001671 22 H 0.000013 -0.000176 -0.000545 0.008630 -0.000586 -0.000062 23 H -0.000176 0.000013 -0.000062 -0.000586 0.008626 -0.000546 13 14 15 16 17 18 1 C 0.002366 -0.006295 -0.036081 -0.021702 -0.000107 0.000462 2 C -0.006292 0.002367 -0.021689 -0.036069 -0.000108 0.000461 3 C -0.033027 0.002071 0.159104 -0.012643 0.000365 -0.000134 4 C 0.363292 -0.035442 -0.025137 -0.012983 -0.000034 0.000005 5 C -0.035443 0.363290 -0.012987 -0.025152 -0.000034 0.000005 6 C 0.002074 -0.033025 -0.012645 0.159125 0.000364 -0.000134 7 H 0.000005 -0.000024 0.000523 0.000658 -0.000235 -0.000005 8 H -0.000024 0.000005 0.000658 0.000524 -0.000235 -0.000005 9 H -0.000897 -0.000119 -0.014497 0.001638 -0.000118 0.000001 10 H -0.042683 0.004905 -0.006428 0.000641 -0.000011 0.000000 11 H 0.004904 -0.042678 0.000641 -0.006423 -0.000011 0.000000 12 H -0.000119 -0.000897 0.001639 -0.014503 -0.000118 0.000001 13 H 0.608939 -0.011029 0.002910 0.000493 0.000001 0.000000 14 H -0.011029 0.608933 0.000493 0.002910 0.000001 0.000000 15 C 0.002910 0.000493 4.931971 0.471486 -0.053337 0.004157 16 C 0.000493 0.002910 0.471486 4.931994 -0.053340 0.004158 17 C 0.000001 0.000001 -0.053337 -0.053340 4.669246 0.355659 18 H 0.000000 0.000000 0.004157 0.004158 0.355659 0.620097 19 H 0.000002 0.000002 0.003750 0.003749 0.361533 -0.059681 20 O -0.000042 -0.000001 0.226603 -0.036305 0.250638 -0.037544 21 O -0.000001 -0.000042 -0.036302 0.226599 0.250645 -0.037546 22 H -0.000344 0.000025 0.367982 -0.040674 0.005552 0.000066 23 H 0.000025 -0.000344 -0.040673 0.367983 0.005552 0.000066 19 20 21 22 23 1 C -0.000763 0.002956 0.003096 0.001387 0.000171 2 C -0.000762 0.003095 0.002953 0.000169 0.001386 3 C 0.001403 -0.032971 -0.000166 -0.034844 0.002269 4 C -0.000039 0.000865 0.000257 -0.002550 0.000142 5 C -0.000039 0.000257 0.000866 0.000143 -0.002548 6 C 0.001403 -0.000167 -0.032978 0.002269 -0.034849 7 H 0.001127 -0.000046 0.000094 0.000013 -0.000176 8 H 0.001127 0.000094 -0.000046 -0.000176 0.000013 9 H -0.000006 0.001670 -0.000020 -0.000545 -0.000062 10 H -0.000003 0.000187 -0.000005 0.008630 -0.000586 11 H -0.000003 -0.000005 0.000186 -0.000586 0.008626 12 H -0.000006 -0.000020 0.001671 -0.000062 -0.000546 13 H 0.000002 -0.000042 -0.000001 -0.000344 0.000025 14 H 0.000002 -0.000001 -0.000042 0.000025 -0.000344 15 C 0.003750 0.226603 -0.036302 0.367982 -0.040673 16 C 0.003749 -0.036305 0.226599 -0.040674 0.367983 17 C 0.361533 0.250638 0.250645 0.005552 0.005552 18 H -0.059681 -0.037544 -0.037546 0.000066 0.000066 19 H 0.626085 -0.044657 -0.044658 -0.000345 -0.000345 20 O -0.044657 8.234596 -0.040874 -0.034811 0.002058 21 O -0.044658 -0.040874 8.234607 0.002058 -0.034812 22 H -0.000345 -0.034811 0.002058 0.562672 -0.001620 23 H -0.000345 0.002058 -0.034812 -0.001620 0.562682 Mulliken charges: 1 1 C -0.105826 2 C -0.105810 3 C -0.157525 4 C -0.269649 5 C -0.269639 6 C -0.157523 7 H 0.121510 8 H 0.121511 9 H 0.128117 10 H 0.126025 11 H 0.126028 12 H 0.128121 13 H 0.144890 14 H 0.144891 15 C 0.087860 16 C 0.087836 17 C 0.208131 18 H 0.149909 19 H 0.151126 20 O -0.495575 21 O -0.495583 22 H 0.165589 23 H 0.165585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015684 2 C 0.015701 3 C -0.029408 4 C 0.001266 5 C 0.001281 6 C -0.029401 15 C 0.253448 16 C 0.253421 17 C 0.509166 20 O -0.495575 21 O -0.495583 APT charges: 1 1 C -0.497387 2 C -0.497362 3 C -0.482150 4 C -0.945901 5 C -0.945922 6 C -0.482175 7 H 0.489232 8 H 0.489222 9 H 0.466471 10 H 0.407778 11 H 0.407827 12 H 0.466468 13 H 0.558147 14 H 0.558117 15 C -0.353709 16 C -0.353748 17 C -0.524149 18 H 0.634362 19 H 0.304463 20 O -0.332994 21 O -0.333017 22 H 0.483199 23 H 0.483227 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008155 2 C -0.008140 3 C -0.015679 4 C 0.020024 5 C 0.020022 6 C -0.015707 15 C 0.129491 16 C 0.129480 17 C 0.414676 20 O -0.332994 21 O -0.333017 Electronic spatial extent (au): = 1410.9144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6252 YY= -66.2825 ZZ= -62.7799 XY= -0.0002 XZ= 3.8731 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -1.7200 ZZ= 1.7826 XY= -0.0002 XZ= 3.8731 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3749 YYY= 0.0000 ZZZ= -3.1481 XYY= -4.3859 XXY= -0.0011 XXZ= 2.3013 XZZ= 9.8004 YZZ= 0.0000 YYZ= -2.9604 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7276 YYYY= -455.1768 ZZZZ= -374.2027 XXXY= -0.0028 XXXZ= 9.5887 YYYX= 0.0015 YYYZ= -0.0005 ZZZX= 10.5887 ZZZY= -0.0008 XXYY= -266.3865 XXZZ= -239.5918 YYZZ= -133.2992 XXYZ= 0.0000 YYXZ= 2.6228 ZZXY= -0.0002 N-N= 6.586020253604D+02 E-N=-2.482273125895D+03 KE= 4.957891664176D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163908 29.027127 2 O -19.163901 29.027152 3 O -10.286458 15.889738 4 O -10.242683 15.882572 5 O -10.242147 15.893709 6 O -10.187131 15.882581 7 O -10.187124 15.888402 8 O -10.186832 15.885236 9 O -10.186667 15.891352 10 O -10.168970 15.876889 11 O -10.168462 15.886273 12 O -1.082302 2.281186 13 O -0.993388 2.765545 14 O -0.837186 1.387760 15 O -0.757769 1.701625 16 O -0.738124 1.479135 17 O -0.733939 1.508618 18 O -0.638596 1.878899 19 O -0.608261 1.658238 20 O -0.605050 1.474425 21 O -0.588934 1.404248 22 O -0.528070 1.220368 23 O -0.500991 1.094770 24 O -0.491872 1.131484 25 O -0.473677 1.379854 26 O -0.455840 1.073734 27 O -0.443111 1.579158 28 O -0.425377 1.499292 29 O -0.410442 1.463073 30 O -0.399146 1.225081 31 O -0.392706 1.412819 32 O -0.383717 1.619065 33 O -0.360422 1.478052 34 O -0.355807 1.406771 35 O -0.342287 2.176079 36 O -0.331822 1.831765 37 O -0.323120 1.599407 38 O -0.319419 1.390298 39 O -0.273356 1.543111 40 O -0.198839 1.477048 41 O -0.186873 1.722645 42 V 0.005930 1.530687 43 V 0.019097 1.559238 44 V 0.078060 0.905414 45 V 0.101093 1.301808 46 V 0.106975 1.765896 47 V 0.113313 0.960028 48 V 0.129688 1.412799 49 V 0.136534 1.020777 50 V 0.141432 1.650660 51 V 0.145591 1.326937 52 V 0.165784 1.506801 53 V 0.171162 1.266019 54 V 0.177468 2.081766 55 V 0.186038 1.325436 56 V 0.193996 1.257335 57 V 0.201062 1.189930 58 V 0.204916 1.857736 59 V 0.242636 1.294919 60 V 0.243548 1.344106 61 V 0.246200 1.479847 62 V 0.309026 1.659813 63 V 0.313259 1.479070 64 V 0.327755 1.969962 65 V 0.360821 2.360495 66 V 0.434716 1.985399 67 V 0.467520 1.773607 68 V 0.477452 1.914369 69 V 0.497647 1.773123 70 V 0.506204 2.037240 71 V 0.524939 2.185336 72 V 0.535787 2.539200 73 V 0.537508 1.838489 74 V 0.567292 1.920426 75 V 0.568558 2.043483 76 V 0.577408 1.970602 77 V 0.583394 2.334087 78 V 0.604429 2.045859 79 V 0.641472 2.022223 80 V 0.652264 2.614778 81 V 0.659474 2.489240 82 V 0.688203 2.482605 83 V 0.702204 2.264536 84 V 0.726623 2.406893 85 V 0.744910 2.523398 86 V 0.774381 2.631536 87 V 0.775897 2.353585 88 V 0.801068 2.692990 89 V 0.816248 2.476484 90 V 0.837220 2.554428 91 V 0.837931 2.585334 92 V 0.848575 2.554736 93 V 0.848763 2.770620 94 V 0.863247 2.746197 95 V 0.864896 2.527257 96 V 0.880493 2.371374 97 V 0.884225 2.798468 98 V 0.892384 2.699306 99 V 0.893244 2.452232 100 V 0.907819 2.747385 101 V 0.938219 2.572019 102 V 0.944826 2.524578 103 V 0.954399 2.755094 104 V 0.962557 2.529974 105 V 0.982523 2.441700 106 V 1.029858 2.690019 107 V 1.064445 2.450853 108 V 1.086249 2.994018 109 V 1.122043 2.877284 110 V 1.144910 2.503303 111 V 1.147197 2.554025 112 V 1.196576 2.585901 113 V 1.224701 2.451383 114 V 1.231763 2.876725 115 V 1.245483 2.478529 116 V 1.297421 2.511392 117 V 1.344867 2.607441 118 V 1.374649 3.124149 119 V 1.431265 2.578122 120 V 1.440127 2.656756 121 V 1.463562 2.576158 122 V 1.476338 2.705580 123 V 1.480439 2.654442 124 V 1.543884 2.793693 125 V 1.580738 2.915880 126 V 1.633085 2.802610 127 V 1.652797 2.866634 128 V 1.657508 2.802619 129 V 1.710549 2.860729 130 V 1.726725 2.975181 131 V 1.756308 2.871147 132 V 1.763781 3.101074 133 V 1.787088 3.000168 134 V 1.854109 3.079383 135 V 1.867167 3.244040 136 V 1.890523 3.359335 137 V 1.904258 3.244889 138 V 1.937035 3.850786 139 V 1.971093 3.351424 140 V 1.985229 3.390134 141 V 1.994325 3.626889 142 V 2.016973 3.348524 143 V 2.027831 3.710522 144 V 2.029060 3.573578 145 V 2.070516 3.515223 146 V 2.094952 3.415746 147 V 2.120198 3.509877 148 V 2.152126 3.660106 149 V 2.172412 3.668710 150 V 2.198730 3.524774 151 V 2.241576 3.550193 152 V 2.248872 3.642933 153 V 2.288182 3.667025 154 V 2.297457 3.636205 155 V 2.319312 3.622377 156 V 2.328103 3.671596 157 V 2.367117 3.732811 158 V 2.406995 3.698373 159 V 2.410516 3.830523 160 V 2.447953 3.862684 161 V 2.458533 3.838773 162 V 2.462217 3.861173 163 V 2.515058 3.921169 164 V 2.548450 4.010655 165 V 2.594685 4.321084 166 V 2.632889 4.380260 167 V 2.658507 4.255512 168 V 2.685541 4.264781 169 V 2.695464 4.394558 170 V 2.700908 4.328868 171 V 2.735178 4.248744 172 V 2.755507 4.280791 173 V 2.839758 4.447452 174 V 2.853377 4.627077 175 V 2.869583 4.634582 176 V 2.939292 4.756053 177 V 3.125332 4.954166 178 V 3.132951 4.821495 179 V 4.016006 10.859632 180 V 4.118453 10.602737 181 V 4.151362 10.153190 182 V 4.247196 10.260377 183 V 4.287180 10.375020 184 V 4.389976 10.568802 185 V 4.421294 10.507515 186 V 4.464741 10.424837 187 V 4.521894 10.546736 188 V 4.645706 10.712714 189 V 4.892703 11.636660 Total kinetic energy from orbitals= 4.957891664176D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.002 173.588 -16.433 0.003 165.686 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 0.004961703 0.015274438 0.013694855 2 6 0.004956709 -0.015279015 0.013702132 3 6 -0.011013082 -0.001643638 -0.018270272 4 6 0.014050898 0.008919830 -0.000100540 5 6 0.014051802 -0.008921009 -0.000092680 6 6 -0.011011338 0.001646928 -0.018267349 7 1 -0.001479212 -0.000388722 -0.000139583 8 1 -0.001475608 0.000388459 -0.000139731 9 1 0.001653331 0.000157379 0.003614177 10 1 -0.000766841 0.000221571 0.004950070 11 1 -0.000768782 -0.000221596 0.004949124 12 1 0.001654846 -0.000155418 0.003614911 13 1 -0.005672866 -0.002515706 -0.003755426 14 1 -0.005674384 0.002513699 -0.003758119 15 6 -0.004292509 0.014650268 0.020490390 16 6 -0.004286264 -0.014651102 0.020486793 17 6 0.022884153 -0.000000709 -0.021285996 18 1 -0.000565805 0.000000449 0.007630167 19 1 -0.008498045 0.000000302 -0.002826591 20 8 -0.003994178 -0.018075659 -0.000470313 21 8 -0.003991132 0.018076672 -0.000474357 22 1 -0.000362278 -0.003914934 -0.011779711 23 1 -0.000361119 0.003917513 -0.011771951 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884153 RMS 0.009300068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477047 RMS 0.003591849 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02530 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36064 0.37418 0.38795 0.39132 Eigenvalues --- 0.41545 0.41728 0.43886 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D76 1 -0.55191 -0.55184 -0.18633 0.18633 0.14235 D73 R17 D5 D11 D8 1 -0.14233 0.13193 0.12182 -0.12182 0.12042 RFO step: Lambda0=4.223812163D-03 Lambda=-1.19708631D-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)= 0.03929343 RMS(Int)= 0.00049658 Iteration 2 RMS(Cart)= 0.00048867 RMS(Int)= 0.00016073 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66068 -0.01158 0.00000 0.00277 0.00247 2.66316 R2 2.62361 0.01192 0.00000 -0.00452 -0.00465 2.61895 R3 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62357 0.01192 0.00000 -0.00450 -0.00464 2.61894 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85366 0.00361 0.00000 0.00564 0.00560 2.85926 R7 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R8 4.04791 0.00083 0.00000 0.18359 0.18371 4.23162 R9 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R10 2.08945 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R11 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R12 2.85369 0.00361 0.00000 0.00563 0.00558 2.85927 R13 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R14 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R15 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 4.04760 0.00083 0.00000 0.18363 0.18375 4.23135 R17 2.64437 0.00248 0.00000 -0.02289 -0.02274 2.62163 R18 2.66725 -0.00893 0.00000 -0.03076 -0.03084 2.63641 R19 2.02810 0.00530 0.00000 0.00887 0.00887 2.03698 R20 2.66729 -0.00893 0.00000 -0.03077 -0.03086 2.63643 R21 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R22 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R23 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R24 2.74590 -0.01548 0.00000 -0.04368 -0.04347 2.70243 R25 2.74588 -0.01548 0.00000 -0.04367 -0.04346 2.70241 A1 2.06020 -0.00029 0.00000 0.00498 0.00482 2.06502 A2 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09468 A3 2.10994 -0.00011 0.00000 -0.00752 -0.00760 2.10234 A4 2.06023 -0.00029 0.00000 0.00497 0.00481 2.06504 A5 2.09694 0.00015 0.00000 -0.00215 -0.00227 2.09468 A6 2.10992 -0.00011 0.00000 -0.00752 -0.00760 2.10232 A7 2.09447 0.00006 0.00000 0.00587 0.00602 2.10049 A8 2.09657 -0.00076 0.00000 -0.00754 -0.00768 2.08889 A9 1.70234 0.00252 0.00000 0.00316 0.00317 1.70552 A10 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A11 1.66232 0.00102 0.00000 -0.01268 -0.01284 1.64948 A12 1.71216 0.00002 0.00000 0.00312 0.00331 1.71547 A13 1.96887 -0.00151 0.00000 -0.00030 -0.00050 1.96837 A14 1.93896 -0.00149 0.00000 -0.00835 -0.00827 1.93069 A15 1.87872 0.00169 0.00000 0.00321 0.00326 1.88198 A16 1.92719 0.00171 0.00000 0.00916 0.00915 1.93633 A17 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90285 A18 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A19 1.96887 -0.00151 0.00000 -0.00030 -0.00050 1.96837 A20 1.92719 0.00171 0.00000 0.00916 0.00915 1.93633 A21 1.90599 0.00023 0.00000 -0.00329 -0.00315 1.90284 A22 1.93898 -0.00149 0.00000 -0.00835 -0.00828 1.93070 A23 1.87870 0.00169 0.00000 0.00320 0.00326 1.88196 A24 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A25 2.09441 0.00006 0.00000 0.00589 0.00604 2.10044 A26 2.09656 -0.00076 0.00000 -0.00753 -0.00768 2.08889 A27 1.70242 0.00252 0.00000 0.00314 0.00316 1.70558 A28 2.01604 -0.00078 0.00000 0.00428 0.00426 2.02031 A29 1.66242 0.00102 0.00000 -0.01269 -0.01286 1.64956 A30 1.71214 0.00002 0.00000 0.00312 0.00330 1.71544 A31 1.88253 -0.00062 0.00000 -0.00885 -0.00864 1.87389 A32 1.77888 0.00558 0.00000 0.01672 0.01663 1.79552 A33 1.53307 0.00226 0.00000 0.00133 0.00050 1.53357 A34 1.90621 -0.00306 0.00000 -0.00136 -0.00144 1.90477 A35 2.29960 -0.00320 0.00000 -0.03814 -0.03823 2.26137 A36 1.94729 0.00303 0.00000 0.03837 0.03850 1.98579 A37 1.88256 -0.00061 0.00000 -0.00884 -0.00863 1.87393 A38 1.77889 0.00558 0.00000 0.01671 0.01662 1.79551 A39 1.53323 0.00226 0.00000 0.00129 0.00045 1.53369 A40 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A41 2.29952 -0.00319 0.00000 -0.03812 -0.03820 2.26132 A42 1.94727 0.00303 0.00000 0.03837 0.03850 1.98577 A43 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A44 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A45 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A46 1.89740 0.00171 0.00000 0.01534 0.01504 1.91244 A47 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A48 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A49 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A50 1.86978 0.00119 0.00000 -0.00281 -0.00281 1.86696 D1 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D2 2.95150 -0.00154 0.00000 -0.02824 -0.02837 2.92313 D3 -2.95159 0.00154 0.00000 0.02829 0.02842 -2.92317 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D5 0.61863 0.00354 0.00000 -0.01824 -0.01820 0.60043 D6 -2.95052 -0.00061 0.00000 -0.01019 -0.01014 -2.96066 D7 -1.13621 0.00078 0.00000 -0.00661 -0.00641 -1.14262 D8 -2.71448 0.00202 0.00000 -0.04610 -0.04612 -2.76060 D9 -0.00045 -0.00214 0.00000 -0.03806 -0.03806 -0.03850 D10 1.81386 -0.00074 0.00000 -0.03448 -0.03432 1.77954 D11 -0.61850 -0.00354 0.00000 0.01821 0.01818 -0.60033 D12 2.95047 0.00061 0.00000 0.01020 0.01015 2.96062 D13 1.13619 -0.00078 0.00000 0.00661 0.00641 1.14259 D14 2.71462 -0.00202 0.00000 0.04607 0.04608 2.76070 D15 0.00041 0.00213 0.00000 0.03806 0.03806 0.03847 D16 -1.81387 0.00074 0.00000 0.03447 0.03431 -1.77957 D17 0.58849 0.00300 0.00000 -0.01894 -0.01886 0.56963 D18 2.76323 0.00297 0.00000 -0.01353 -0.01357 2.74966 D19 -1.51543 0.00251 0.00000 -0.01680 -0.01681 -1.53224 D20 -2.96160 -0.00097 0.00000 -0.01410 -0.01398 -2.97558 D21 -0.78686 -0.00101 0.00000 -0.00869 -0.00869 -0.79556 D22 1.21766 -0.00147 0.00000 -0.01197 -0.01193 1.20572 D23 -1.18887 -0.00059 0.00000 -0.01619 -0.01599 -1.20485 D24 0.98587 -0.00062 0.00000 -0.01078 -0.01070 0.97517 D25 2.99039 -0.00109 0.00000 -0.01405 -0.01394 2.97645 D26 -0.99933 0.00063 0.00000 0.00378 0.00367 -0.99566 D27 1.00656 -0.00050 0.00000 0.00645 0.00621 1.01277 D28 2.95428 0.00332 0.00000 0.04670 0.04665 3.00093 D29 1.11678 0.00138 0.00000 0.00773 0.00774 1.12452 D30 3.12266 0.00025 0.00000 0.01040 0.01028 3.13294 D31 -1.21279 0.00406 0.00000 0.05065 0.05072 -1.16208 D32 -3.12894 0.00079 0.00000 0.01005 0.01004 -3.11891 D33 -1.12306 -0.00034 0.00000 0.01272 0.01258 -1.11048 D34 0.82467 0.00347 0.00000 0.05298 0.05302 0.87769 D35 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D36 2.18133 -0.00176 0.00000 -0.00416 -0.00423 2.17710 D37 -2.08806 -0.00132 0.00000 -0.00161 -0.00165 -2.08971 D38 -2.18102 0.00176 0.00000 0.00414 0.00421 -2.17681 D39 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00016 D40 2.01397 0.00044 0.00000 0.00253 0.00257 2.01653 D41 2.08838 0.00132 0.00000 0.00159 0.00163 2.09001 D42 -2.01361 -0.00044 0.00000 -0.00256 -0.00260 -2.01620 D43 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D44 -0.58873 -0.00301 0.00000 0.01895 0.01887 -0.56986 D45 2.96153 0.00097 0.00000 0.01408 0.01396 2.97549 D46 1.18877 0.00059 0.00000 0.01618 0.01598 1.20474 D47 -2.76349 -0.00297 0.00000 0.01355 0.01359 -2.74990 D48 0.78677 0.00101 0.00000 0.00868 0.00868 0.79545 D49 -0.98599 0.00062 0.00000 0.01078 0.01069 -0.97530 D50 1.51515 -0.00251 0.00000 0.01683 0.01684 1.53199 D51 -1.21777 0.00147 0.00000 0.01196 0.01193 -1.20584 D52 -2.99053 0.00109 0.00000 0.01406 0.01394 -2.97659 D53 0.99930 -0.00063 0.00000 -0.00379 -0.00368 0.99563 D54 -1.00658 0.00050 0.00000 -0.00646 -0.00622 -1.01279 D55 -2.95431 -0.00331 0.00000 -0.04670 -0.04665 -3.00096 D56 -1.11678 -0.00138 0.00000 -0.00775 -0.00775 -1.12453 D57 -3.12266 -0.00025 0.00000 -0.01041 -0.01029 -3.13295 D58 1.21279 -0.00406 0.00000 -0.05066 -0.05073 1.16206 D59 3.12893 -0.00079 0.00000 -0.01006 -0.01005 3.11888 D60 1.12305 0.00034 0.00000 -0.01273 -0.01259 1.11046 D61 -0.82469 -0.00347 0.00000 -0.05298 -0.05302 -0.87771 D62 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D63 1.92007 0.00472 0.00000 0.01441 0.01435 1.93442 D64 -1.80778 -0.00091 0.00000 0.02781 0.02747 -1.78030 D65 -1.92003 -0.00472 0.00000 -0.01440 -0.01435 -1.93437 D66 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D67 2.55537 -0.00564 0.00000 0.01340 0.01312 2.56849 D68 1.80758 0.00091 0.00000 -0.02774 -0.02741 1.78017 D69 -2.55555 0.00564 0.00000 -0.01335 -0.01307 -2.56862 D70 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D71 -1.89195 -0.00059 0.00000 -0.01090 -0.01098 -1.90293 D72 0.09645 0.00019 0.00000 -0.01346 -0.01336 0.08308 D73 2.77840 -0.00602 0.00000 -0.02787 -0.02796 2.75044 D74 1.89194 0.00059 0.00000 0.01090 0.01098 1.90292 D75 -0.09649 -0.00019 0.00000 0.01346 0.01336 -0.08313 D76 -2.77824 0.00602 0.00000 0.02783 0.02792 -2.75032 D77 -2.17546 -0.00393 0.00000 -0.01702 -0.01729 -2.19276 D78 1.88901 0.00396 0.00000 0.05222 0.05244 1.94145 D79 -0.15259 -0.00084 0.00000 0.02007 0.02007 -0.13252 D80 2.17548 0.00393 0.00000 0.01702 0.01730 2.19277 D81 -1.88899 -0.00396 0.00000 -0.05222 -0.05244 -1.94143 D82 0.15261 0.00084 0.00000 -0.02006 -0.02007 0.13254 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190816 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656769 -0.704597 1.485669 2 6 0 0.656840 0.704685 1.485632 3 6 0 1.032302 1.362052 0.324784 4 6 0 2.098463 0.776154 -0.574860 5 6 0 2.098442 -0.776287 -0.574754 6 6 0 1.032143 -1.362042 0.324829 7 1 0 0.179927 -1.248338 2.297212 8 1 0 0.180031 1.248511 2.297139 9 1 0 0.880609 2.436977 0.240688 10 1 0 2.001234 1.169393 -1.597895 11 1 0 2.001366 -1.169661 -1.597749 12 1 0 0.880377 -2.436962 0.240790 13 1 0 3.076871 1.135422 -0.216847 14 1 0 3.076783 -1.135523 -0.216524 15 6 0 -0.672444 0.693636 -0.964174 16 6 0 -0.672445 -0.693670 -0.964120 17 6 0 -2.441768 0.000045 0.278585 18 1 0 -3.493592 0.000057 -0.037796 19 1 0 -2.338686 0.000080 1.370559 20 8 0 -1.789305 1.150981 -0.264292 21 8 0 -1.789347 -1.150938 -0.264227 22 1 0 -0.319973 1.380223 -1.716688 23 1 0 -0.320076 -1.380277 -1.716672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409283 0.000000 3 C 2.399941 1.385882 0.000000 4 C 2.918371 2.515753 1.513055 0.000000 5 C 2.515732 2.918336 2.553099 1.552441 0.000000 6 C 1.385889 2.399932 2.724093 2.553108 1.513061 7 H 1.087030 2.168043 3.380998 4.003517 3.485932 8 H 2.168039 1.087031 2.151613 3.485955 4.003483 9 H 3.386676 2.144946 1.088829 2.215089 3.531732 10 H 3.850688 3.395804 2.161630 1.100314 2.200441 11 H 3.395835 3.850735 3.323370 2.200438 1.100312 12 H 2.144951 3.386672 3.802978 3.531733 2.215093 13 H 3.484412 2.990070 2.127202 1.102057 2.177165 14 H 2.989921 3.484225 3.272736 2.177160 1.102057 15 C 3.118267 2.787232 2.239274 2.799339 3.160717 16 C 2.787184 3.118282 2.965371 3.160670 2.799330 17 C 3.399191 3.399243 3.731804 4.684486 4.684484 18 H 4.476939 4.476988 4.740275 5.671141 5.671145 19 H 3.079378 3.079430 3.783143 4.906653 4.906638 20 O 3.533951 3.040565 2.890160 3.918123 4.350325 21 O 3.040533 3.534003 3.824102 4.350316 3.918124 22 H 3.944058 3.415460 2.448793 2.741806 3.435591 23 H 3.415518 3.944133 3.676526 3.435588 2.741900 6 7 8 9 10 6 C 0.000000 7 H 2.151627 0.000000 8 H 3.380989 2.496849 0.000000 9 H 3.802971 4.278060 2.476338 0.000000 10 H 3.323277 4.932996 4.300503 2.498591 0.000000 11 H 2.161645 4.300529 4.933048 4.200451 2.339055 12 H 1.088829 2.476355 4.278057 4.873939 4.200343 13 H 3.272866 4.516092 3.837264 2.593637 1.750840 14 H 2.127188 3.837105 4.515893 4.218410 2.894413 15 C 2.965291 3.890300 3.416249 2.627338 2.788638 16 C 2.239136 3.416209 3.890320 3.696551 3.319825 17 C 3.731685 3.536467 3.536531 4.120469 4.962744 18 H 4.740156 4.528299 4.528362 5.014955 5.830470 19 H 3.783043 2.959839 2.959910 4.192725 5.386458 20 O 3.823991 4.024414 3.232448 3.006199 4.018336 21 O 2.890044 3.232414 4.024475 4.500749 4.640163 22 H 3.676415 4.823964 4.046993 2.527736 2.333788 23 H 2.448787 4.047059 4.824035 4.454698 3.450132 11 12 13 14 15 11 H 0.000000 12 H 2.498578 0.000000 13 H 2.894306 4.218524 0.000000 14 H 1.750848 2.593661 2.270945 0.000000 15 C 3.320023 3.696462 3.848510 4.238101 0.000000 16 C 2.788784 2.627191 4.238085 3.848486 1.387306 17 C 4.962890 4.120325 5.655962 5.655887 2.270688 18 H 5.830631 5.014806 6.670240 6.670181 3.049280 19 H 5.386576 4.192603 5.756485 5.756365 2.950993 20 O 4.640331 4.500627 4.866432 5.376727 1.395126 21 O 4.018474 3.006049 5.376780 4.866389 2.267124 22 H 3.450315 4.454600 3.721290 4.485245 1.077922 23 H 2.334009 2.527712 4.485250 3.721425 2.234174 16 17 18 19 20 16 C 0.000000 17 C 2.270696 0.000000 18 H 3.049296 1.098377 0.000000 19 H 2.950996 1.096828 1.821338 0.000000 20 O 2.267129 1.430062 2.068942 2.073435 0.000000 21 O 1.395140 1.430056 2.068940 2.073437 2.301919 22 H 2.234195 3.223045 3.846478 3.938412 2.078687 23 H 1.077928 3.223029 3.846446 3.938422 3.267309 21 22 23 21 O 0.000000 22 H 3.267335 0.000000 23 H 2.078690 2.760501 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 -0.700294 0.704612 1.465578 2 6 0 -0.700357 -0.704671 1.465555 3 6 0 -1.042329 -1.362053 0.294414 4 6 0 -2.082224 -0.776172 -0.635479 5 6 0 -2.082215 0.776269 -0.635390 6 6 0 -1.042187 1.362041 0.294431 7 1 0 -0.246953 1.248365 2.290471 8 1 0 -0.247041 -1.248484 2.290424 9 1 0 -0.888279 -2.436978 0.214720 10 1 0 -1.955660 -1.169423 -1.655295 11 1 0 -1.955809 1.169632 -1.655180 12 1 0 -0.888077 2.436961 0.214771 13 1 0 -3.070506 -1.135441 -0.305701 14 1 0 -3.070440 1.135503 -0.305402 15 6 0 0.698718 -0.693642 -0.945074 16 6 0 0.698710 0.693664 -0.945037 17 6 0 2.431627 -0.000026 0.347965 18 1 0 3.492101 -0.000035 0.061914 19 1 0 2.297235 -0.000049 1.436529 20 8 0 1.795026 -1.150972 -0.213408 21 8 0 1.795054 1.150947 -0.213370 22 1 0 0.368003 -1.380240 -1.707390 23 1 0 0.368090 1.380261 -1.707404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376598 1.0404431 0.9659705 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 653.9164876870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000006 0.013843 -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) = -500.489121808 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002923971 0.004717823 0.004934595 2 6 0.002922637 -0.004718872 0.004936331 3 6 -0.004620501 -0.000726354 -0.006813158 4 6 0.004727292 0.002881210 0.000220845 5 6 0.004727696 -0.002881424 0.000223210 6 6 -0.004618785 0.000726529 -0.006811846 7 1 -0.000908279 -0.000057209 -0.000292298 8 1 -0.000906401 0.000057266 -0.000291877 9 1 0.000908613 0.000173166 0.001930238 10 1 -0.000433947 0.000033973 0.001383303 11 1 -0.000434947 -0.000033946 0.001383057 12 1 0.000909007 -0.000172659 0.001930527 13 1 -0.001481526 -0.000606239 -0.001114557 14 1 -0.001481802 0.000605455 -0.001115785 15 6 -0.000434118 0.006646848 0.006964213 16 6 -0.000434279 -0.006645917 0.006962140 17 6 0.005971391 -0.000000266 -0.006588077 18 1 -0.000466937 0.000000094 0.002492379 19 1 -0.002966556 0.000000065 -0.000671837 20 8 -0.001791280 -0.004435444 -0.000188709 21 8 -0.001790873 0.004435404 -0.000189831 22 1 -0.000161213 -0.002437330 -0.004643027 23 1 -0.000159163 0.002437829 -0.004639837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964213 RMS 0.003213183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895928 RMS 0.001175762 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26145 0.28657 Eigenvalues --- 0.29814 0.29992 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41542 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.55907 -0.55901 0.17959 -0.17959 0.14573 D73 R17 D5 D11 D8 1 -0.14572 0.12718 0.11961 -0.11960 0.11607 RFO step: Lambda0=5.930072675D-04 Lambda=-2.37163707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506679 RMS(Int)= 0.00048844 Iteration 2 RMS(Cart)= 0.00053774 RMS(Int)= 0.00009787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00350 0.00000 0.00357 0.00346 2.66662 R2 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.61894 0.00390 0.00000 -0.00449 -0.00454 2.61439 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.85926 0.00122 0.00000 0.00298 0.00297 2.86223 R7 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R8 4.23162 0.00085 0.00000 0.11062 0.11065 4.34227 R9 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R10 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R11 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R12 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R15 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R16 4.23135 0.00084 0.00000 0.11085 0.11088 4.34223 R17 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R18 2.63641 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R19 2.03698 0.00164 0.00000 0.00461 0.00461 2.04158 R20 2.63643 -0.00146 0.00000 -0.01141 -0.01142 2.62501 R21 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R22 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R23 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R24 2.70243 -0.00360 0.00000 -0.01191 -0.01186 2.69056 R25 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 A1 2.06502 -0.00011 0.00000 0.00319 0.00313 2.06815 A2 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A3 2.10234 -0.00008 0.00000 -0.00574 -0.00590 2.09643 A4 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A5 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09117 A6 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A7 2.10049 -0.00011 0.00000 0.00312 0.00318 2.10367 A8 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A9 1.70552 0.00112 0.00000 0.00240 0.00243 1.70795 A10 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A11 1.64948 0.00032 0.00000 -0.00912 -0.00920 1.64028 A12 1.71547 0.00007 0.00000 0.01329 0.01338 1.72884 A13 1.96837 -0.00044 0.00000 0.00028 0.00019 1.96856 A14 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A15 1.88198 0.00060 0.00000 0.00302 0.00304 1.88503 A16 1.93633 0.00054 0.00000 0.00174 0.00175 1.93808 A17 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A18 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A19 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A20 1.93633 0.00054 0.00000 0.00174 0.00175 1.93808 A21 1.90284 0.00005 0.00000 0.00065 0.00069 1.90353 A22 1.93070 -0.00058 0.00000 -0.00582 -0.00579 1.92491 A23 1.88196 0.00060 0.00000 0.00303 0.00305 1.88501 A24 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83823 A25 2.10044 -0.00011 0.00000 0.00314 0.00320 2.10365 A26 2.08889 -0.00032 0.00000 -0.00970 -0.00980 2.07909 A27 1.70558 0.00112 0.00000 0.00235 0.00238 1.70796 A28 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A29 1.64956 0.00032 0.00000 -0.00917 -0.00925 1.64031 A30 1.71544 0.00007 0.00000 0.01329 0.01337 1.72882 A31 1.87389 -0.00034 0.00000 -0.00520 -0.00512 1.86877 A32 1.79552 0.00236 0.00000 0.01205 0.01205 1.80757 A33 1.53357 0.00095 0.00000 0.01031 0.00995 1.54352 A34 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90690 A35 2.26137 -0.00151 0.00000 -0.03795 -0.03792 2.22346 A36 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A37 1.87393 -0.00033 0.00000 -0.00524 -0.00517 1.86877 A38 1.79551 0.00236 0.00000 0.01203 0.01203 1.80755 A39 1.53369 0.00095 0.00000 0.01021 0.00985 1.54354 A40 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A41 2.26132 -0.00151 0.00000 -0.03790 -0.03786 2.22346 A42 1.98577 0.00117 0.00000 0.02805 0.02799 2.01376 A43 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A44 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A45 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A46 1.91244 0.00062 0.00000 0.00444 0.00448 1.91691 A47 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A48 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D2 2.92313 -0.00073 0.00000 -0.03053 -0.03059 2.89253 D3 -2.92317 0.00073 0.00000 0.03061 0.03067 -2.89251 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D5 0.60043 0.00134 0.00000 -0.01211 -0.01210 0.58833 D6 -2.96066 -0.00040 0.00000 -0.01792 -0.01785 -2.97851 D7 -1.14262 0.00029 0.00000 -0.00346 -0.00338 -1.14600 D8 -2.76060 0.00062 0.00000 -0.04249 -0.04251 -2.80310 D9 -0.03850 -0.00112 0.00000 -0.04831 -0.04826 -0.08677 D10 1.77954 -0.00043 0.00000 -0.03385 -0.03379 1.74575 D11 -0.60033 -0.00134 0.00000 0.01202 0.01201 -0.58831 D12 2.96062 0.00040 0.00000 0.01796 0.01789 2.97851 D13 1.14259 -0.00029 0.00000 0.00346 0.00338 1.14597 D14 2.76070 -0.00062 0.00000 0.04242 0.04243 2.80313 D15 0.03847 0.00112 0.00000 0.04835 0.04830 0.08677 D16 -1.77957 0.00043 0.00000 0.03386 0.03379 -1.74577 D17 0.56963 0.00117 0.00000 -0.01226 -0.01224 0.55739 D18 2.74966 0.00111 0.00000 -0.01426 -0.01426 2.73540 D19 -1.53224 0.00098 0.00000 -0.01528 -0.01527 -1.54752 D20 -2.97558 -0.00053 0.00000 -0.02115 -0.02114 -2.99673 D21 -0.79556 -0.00059 0.00000 -0.02314 -0.02316 -0.81872 D22 1.20572 -0.00072 0.00000 -0.02417 -0.02418 1.18155 D23 -1.20485 -0.00033 0.00000 -0.01012 -0.01006 -1.21492 D24 0.97517 -0.00039 0.00000 -0.01211 -0.01208 0.96309 D25 2.97645 -0.00052 0.00000 -0.01313 -0.01310 2.96335 D26 -0.99566 0.00027 0.00000 0.00272 0.00269 -0.99297 D27 1.01277 0.00004 0.00000 0.00864 0.00847 1.02124 D28 3.00093 0.00161 0.00000 0.04059 0.04059 3.04152 D29 1.12452 0.00043 0.00000 0.00445 0.00446 1.12897 D30 3.13294 0.00019 0.00000 0.01037 0.01024 -3.14000 D31 -1.16208 0.00176 0.00000 0.04232 0.04236 -1.11972 D32 -3.11891 0.00031 0.00000 0.00890 0.00888 -3.11002 D33 -1.11048 0.00007 0.00000 0.01482 0.01467 -1.09581 D34 0.87769 0.00164 0.00000 0.04677 0.04678 0.92447 D35 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D36 2.17710 -0.00068 0.00000 -0.00618 -0.00621 2.17090 D37 -2.08971 -0.00051 0.00000 -0.00448 -0.00448 -2.09419 D38 -2.17681 0.00068 0.00000 0.00607 0.00610 -2.17071 D39 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D40 2.01653 0.00017 0.00000 0.00165 0.00166 2.01820 D41 2.09001 0.00051 0.00000 0.00436 0.00437 2.09438 D42 -2.01620 -0.00017 0.00000 -0.00177 -0.00179 -2.01799 D43 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00010 D44 -0.56986 -0.00117 0.00000 0.01236 0.01234 -0.55752 D45 2.97549 0.00053 0.00000 0.02113 0.02113 2.99662 D46 1.20474 0.00033 0.00000 0.01013 0.01008 1.21482 D47 -2.74990 -0.00111 0.00000 0.01436 0.01436 -2.73554 D48 0.79545 0.00059 0.00000 0.02313 0.02315 0.81860 D49 -0.97530 0.00039 0.00000 0.01213 0.01210 -0.96319 D50 1.53199 -0.00098 0.00000 0.01539 0.01539 1.54738 D51 -1.20584 0.00072 0.00000 0.02416 0.02417 -1.18167 D52 -2.97659 0.00052 0.00000 0.01316 0.01313 -2.96346 D53 0.99563 -0.00027 0.00000 -0.00274 -0.00270 0.99293 D54 -1.01279 -0.00004 0.00000 -0.00866 -0.00848 -1.02128 D55 -3.00096 -0.00161 0.00000 -0.04060 -0.04060 -3.04156 D56 -1.12453 -0.00043 0.00000 -0.00447 -0.00448 -1.12901 D57 -3.13295 -0.00019 0.00000 -0.01039 -0.01026 3.13997 D58 1.16206 -0.00176 0.00000 -0.04233 -0.04238 1.11969 D59 3.11888 -0.00031 0.00000 -0.00892 -0.00890 3.10998 D60 1.11046 -0.00007 0.00000 -0.01484 -0.01468 1.09578 D61 -0.87771 -0.00164 0.00000 -0.04678 -0.04680 -0.92451 D62 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D63 1.93442 0.00208 0.00000 0.01243 0.01239 1.94681 D64 -1.78030 -0.00026 0.00000 0.00938 0.00933 -1.77098 D65 -1.93437 -0.00208 0.00000 -0.01245 -0.01241 -1.94678 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D67 2.56849 -0.00234 0.00000 -0.00308 -0.00309 2.56540 D68 1.78017 0.00026 0.00000 -0.00920 -0.00915 1.77101 D69 -2.56862 0.00234 0.00000 0.00322 0.00323 -2.56539 D70 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D71 -1.90293 -0.00032 0.00000 -0.03271 -0.03268 -1.93561 D72 0.08308 0.00001 0.00000 -0.03189 -0.03179 0.05129 D73 2.75044 -0.00276 0.00000 -0.05691 -0.05718 2.69326 D74 1.90292 0.00032 0.00000 0.03270 0.03267 1.93559 D75 -0.08313 -0.00001 0.00000 0.03194 0.03183 -0.05130 D76 -2.75032 0.00276 0.00000 0.05679 0.05705 -2.69327 D77 -2.19276 -0.00124 0.00000 0.02874 0.02870 -2.16405 D78 1.94145 0.00148 0.00000 0.06286 0.06284 2.00429 D79 -0.13252 -0.00015 0.00000 0.05044 0.05043 -0.08209 D80 2.19277 0.00124 0.00000 -0.02875 -0.02871 2.16406 D81 -1.94143 -0.00148 0.00000 -0.06288 -0.06286 -2.00429 D82 0.13254 0.00015 0.00000 -0.05045 -0.05045 0.08209 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217509 0.001800 NO RMS Displacement 0.035042 0.001200 NO Predicted change in Energy=-9.744652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705981 -0.705515 1.509678 2 6 0 0.706044 0.705600 1.509634 3 6 0 1.065663 1.365620 0.348145 4 6 0 2.110396 0.778852 -0.578320 5 6 0 2.110382 -0.778997 -0.578218 6 6 0 1.065562 -1.365631 0.348233 7 1 0 0.213337 -1.246159 2.314394 8 1 0 0.213455 1.246337 2.314322 9 1 0 0.923488 2.443276 0.285328 10 1 0 1.982109 1.173161 -1.595323 11 1 0 1.982188 -1.173436 -1.595182 12 1 0 0.923298 -2.443278 0.285471 13 1 0 3.095554 1.137742 -0.249893 14 1 0 3.095500 -1.137859 -0.249641 15 6 0 -0.701471 0.691032 -0.956536 16 6 0 -0.701496 -0.691031 -0.956513 17 6 0 -2.486572 0.000052 0.242078 18 1 0 -3.530023 0.000067 -0.105381 19 1 0 -2.453787 0.000067 1.338796 20 8 0 -1.813359 1.149208 -0.261295 21 8 0 -1.813404 -1.149146 -0.261261 22 1 0 -0.339140 1.347117 -1.734640 23 1 0 -0.339182 -1.347158 -1.734589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 C 2.401694 1.383478 0.000000 4 C 2.921551 2.517365 1.514629 0.000000 5 C 2.517349 2.921527 2.559095 1.557849 0.000000 6 C 1.383476 2.401688 2.731252 2.559099 1.514628 7 H 1.087457 2.167894 3.378460 4.008403 3.490591 8 H 2.167894 1.087457 2.146239 3.490602 4.008378 9 H 3.385443 2.136756 1.088807 2.219222 3.540829 10 H 3.846941 3.389353 2.157308 1.098286 2.204967 11 H 3.389367 3.846973 3.326160 2.204965 1.098286 12 H 2.136756 3.385441 3.812073 3.540827 2.219224 13 H 3.493386 2.998740 2.128388 1.098727 2.179966 14 H 2.998654 3.493264 3.277956 2.179963 1.098728 15 C 3.164408 2.839596 2.297830 2.838548 3.195407 16 C 2.839595 3.164432 3.009119 3.195360 2.838574 17 C 3.506712 3.506749 3.807151 4.734099 4.734108 18 H 4.588027 4.588062 4.815677 5.713537 5.713552 19 H 3.242096 3.242143 3.902903 5.011348 5.011339 20 O 3.594916 3.111329 2.950766 3.953926 4.383396 21 O 3.111324 3.594965 3.870976 4.383368 3.953931 22 H 3.978841 3.468323 2.512330 2.767712 3.443520 23 H 3.468334 3.978856 3.697368 3.443445 2.767736 6 7 8 9 10 6 C 0.000000 7 H 2.146241 0.000000 8 H 3.378457 2.492497 0.000000 9 H 3.812075 4.270053 2.460412 0.000000 10 H 3.326099 4.926211 4.291715 2.504140 0.000000 11 H 2.157314 4.291725 4.926250 4.211623 2.346597 12 H 1.088807 2.460420 4.270055 4.886554 4.211544 13 H 3.278033 4.534945 3.859208 2.590126 1.746767 14 H 2.128376 3.859128 4.534808 4.222364 2.896777 15 C 3.009101 3.910060 3.441507 2.693154 2.800375 16 C 2.297812 3.441499 3.910102 3.742542 3.329419 17 C 3.807100 3.624506 3.624579 4.195202 4.972055 18 H 4.815630 4.628297 4.628367 5.094672 5.829209 19 H 3.902841 3.101358 3.101455 4.299424 5.446318 20 O 3.870934 4.059489 3.278904 3.076319 4.023156 21 O 2.950728 3.278886 4.059573 4.549157 4.645294 22 H 3.697370 4.839936 4.087739 2.622225 2.331924 23 H 2.512328 4.087754 4.839969 4.476805 3.429256 11 12 13 14 15 11 H 0.000000 12 H 2.504117 0.000000 13 H 2.896710 4.222442 0.000000 14 H 1.746770 2.590159 2.275601 0.000000 15 C 3.329585 3.742506 3.887968 4.273351 0.000000 16 C 2.800495 2.693111 4.273325 3.887994 1.382063 17 C 4.972163 4.195110 5.718085 5.718055 2.258476 18 H 5.829330 5.094582 6.724095 6.724079 3.033579 19 H 5.446395 4.299318 5.883317 5.883247 2.969275 20 O 4.645440 4.549088 4.908940 5.415507 1.389094 21 O 4.023240 3.076237 5.415520 4.908931 2.259659 22 H 3.429461 4.476795 3.747724 4.491890 1.080359 23 H 2.332033 2.622209 4.491822 3.747788 2.211523 16 17 18 19 20 16 C 0.000000 17 C 2.258475 0.000000 18 H 3.033580 1.099781 0.000000 19 H 2.969273 1.097208 1.801092 0.000000 20 O 2.259657 1.423783 2.071658 2.071464 0.000000 21 O 1.389094 1.423783 2.071658 2.071464 2.298354 22 H 2.211522 3.214569 3.827631 3.966394 2.093618 23 H 1.080359 3.214570 3.827636 3.966391 3.252020 21 22 23 21 O 0.000000 22 H 3.252019 0.000000 23 H 2.093617 2.694275 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 0.705541 1.471794 2 6 0 -0.771924 -0.705574 1.471782 3 6 0 -1.079779 -1.365628 0.295531 4 6 0 -2.082499 -0.778900 -0.676273 5 6 0 -2.082516 0.778949 -0.676208 6 6 0 -1.079728 1.365623 0.295558 7 1 0 -0.315347 1.246213 2.297510 8 1 0 -0.315420 -1.246284 2.297494 9 1 0 -0.934945 -2.443283 0.239094 10 1 0 -1.909324 -1.173231 -1.686593 11 1 0 -1.909450 1.173366 -1.686513 12 1 0 -0.934845 2.443271 0.239127 13 1 0 -3.081220 -1.137800 -0.391757 14 1 0 -3.081216 1.137801 -0.391558 15 6 0 0.743349 -0.691039 -0.929685 16 6 0 0.743350 0.691025 -0.929693 17 6 0 2.473646 0.000002 0.346736 18 1 0 3.531451 -0.000003 0.045795 19 1 0 2.392359 0.000011 1.440929 20 8 0 1.823389 -1.149179 -0.185907 21 8 0 1.823394 1.149175 -0.185928 22 1 0 0.415819 -1.347148 -1.723044 23 1 0 0.415814 1.347126 -1.723057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282100 1.0116587 0.9431953 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 650.1572621865 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000007 0.008542 -0.000005 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) = -500.490149317 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392107 0.000460615 0.000594978 2 6 0.000392694 -0.000459605 0.000593434 3 6 -0.000537321 -0.000002994 -0.000935284 4 6 0.000501683 0.000109005 0.000203035 5 6 0.000502647 -0.000108977 0.000203169 6 6 -0.000537481 0.000001695 -0.000936894 7 1 0.000031480 0.000000586 0.000052848 8 1 0.000031506 -0.000000547 0.000052928 9 1 0.000221093 0.000046433 0.000261832 10 1 -0.000090646 -0.000019820 0.000022699 11 1 -0.000091093 0.000019846 0.000022755 12 1 0.000221684 -0.000046641 0.000262335 13 1 0.000050031 0.000022166 -0.000075116 14 1 0.000050061 -0.000022311 -0.000075712 15 6 0.000667362 0.001226725 0.000489382 16 6 0.000669082 -0.001226053 0.000490703 17 6 -0.000491930 -0.000000096 0.000082287 18 1 -0.000063479 -0.000000082 -0.000240673 19 1 -0.000191570 -0.000000015 -0.000208203 20 8 -0.000623330 -0.000156672 0.000094805 21 8 -0.000624495 0.000156603 0.000094745 22 1 -0.000240045 -0.000255344 -0.000524845 23 1 -0.000240039 0.000255483 -0.000525207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226725 RMS 0.000400652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851426 RMS 0.000235538 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32085 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35974 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41537 0.41739 0.43851 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D73 1 -0.56210 -0.56209 0.17462 -0.17459 -0.15434 D76 R17 D11 D5 D17 1 0.15431 0.12448 -0.11762 0.11761 0.11192 RFO step: Lambda0=7.360487236D-06 Lambda=-1.89402411D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396728 RMS(Int)= 0.00047525 Iteration 2 RMS(Cart)= 0.00056964 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 2.61439 0.00051 0.00000 -0.00037 -0.00040 2.61400 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.86223 0.00019 0.00000 0.00063 0.00066 2.86290 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34227 0.00050 0.00000 0.02143 0.02142 4.36369 R9 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R10 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R11 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R12 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34223 0.00050 0.00000 0.02128 0.02127 4.36351 R17 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R18 2.62501 0.00072 0.00000 0.00074 0.00075 2.62575 R19 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R20 2.62501 0.00072 0.00000 0.00076 0.00077 2.62577 R21 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R22 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R23 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R24 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R25 2.69056 0.00008 0.00000 -0.00002 -0.00004 2.69052 A1 2.06815 0.00000 0.00000 0.00065 0.00067 2.06883 A2 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A3 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A4 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 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 2.10367 -0.00013 0.00000 0.00023 0.00023 2.10389 A8 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A9 1.70795 0.00034 0.00000 -0.00028 -0.00025 1.70769 A10 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A11 1.64028 -0.00002 0.00000 -0.00101 -0.00105 1.63922 A12 1.72884 -0.00001 0.00000 0.00571 0.00572 1.73456 A13 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A14 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A15 1.88503 0.00007 0.00000 0.00081 0.00082 1.88584 A16 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A17 1.90353 -0.00002 0.00000 0.00128 0.00127 1.90480 A18 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A19 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A20 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A21 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A22 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A23 1.88501 0.00007 0.00000 0.00083 0.00083 1.88584 A24 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A25 2.10365 -0.00013 0.00000 0.00023 0.00022 2.10387 A26 2.07909 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A27 1.70796 0.00034 0.00000 -0.00025 -0.00022 1.70774 A28 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A29 1.64031 -0.00002 0.00000 -0.00101 -0.00105 1.63926 A30 1.72882 -0.00001 0.00000 0.00573 0.00574 1.73455 A31 1.86877 -0.00012 0.00000 -0.00118 -0.00117 1.86760 A32 1.80757 0.00078 0.00000 0.00151 0.00163 1.80920 A33 1.54352 -0.00001 0.00000 0.00362 0.00358 1.54711 A34 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A35 2.22346 -0.00006 0.00000 -0.00599 -0.00593 2.21753 A36 2.01376 0.00004 0.00000 0.00359 0.00370 2.01746 A37 1.86877 -0.00012 0.00000 -0.00113 -0.00112 1.86764 A38 1.80755 0.00078 0.00000 0.00153 0.00165 1.80919 A39 1.54354 -0.00001 0.00000 0.00366 0.00363 1.54717 A40 1.90691 -0.00029 0.00000 0.00029 0.00007 1.90698 A41 2.22346 -0.00006 0.00000 -0.00602 -0.00596 2.21750 A42 2.01376 0.00004 0.00000 0.00358 0.00368 2.01744 A43 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A44 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A45 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A46 1.91691 0.00009 0.00000 -0.00181 -0.00164 1.91527 A47 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A48 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A49 1.86420 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 2.89253 -0.00002 0.00000 0.00246 0.00244 2.89498 D3 -2.89251 0.00002 0.00000 -0.00249 -0.00248 -2.89498 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.58833 0.00023 0.00000 -0.00260 -0.00260 0.58574 D6 -2.97851 -0.00011 0.00000 -0.00739 -0.00737 -2.98589 D7 -1.14600 0.00008 0.00000 -0.00130 -0.00127 -1.14726 D8 -2.80310 0.00020 0.00000 -0.00025 -0.00026 -2.80336 D9 -0.08677 -0.00014 0.00000 -0.00504 -0.00504 -0.09180 D10 1.74575 0.00005 0.00000 0.00105 0.00107 1.74683 D11 -0.58831 -0.00023 0.00000 0.00263 0.00263 -0.58569 D12 2.97851 0.00011 0.00000 0.00737 0.00735 2.98586 D13 1.14597 -0.00008 0.00000 0.00131 0.00127 1.14725 D14 2.80313 -0.00020 0.00000 0.00025 0.00026 2.80339 D15 0.08677 0.00014 0.00000 0.00499 0.00499 0.09176 D16 -1.74577 -0.00005 0.00000 -0.00106 -0.00109 -1.74686 D17 0.55739 0.00022 0.00000 -0.00254 -0.00254 0.55485 D18 2.73540 0.00020 0.00000 -0.00466 -0.00466 2.73074 D19 -1.54752 0.00020 0.00000 -0.00496 -0.00496 -1.55248 D20 -2.99673 -0.00011 0.00000 -0.00750 -0.00751 -3.00423 D21 -0.81872 -0.00014 0.00000 -0.00962 -0.00962 -0.82834 D22 1.18155 -0.00014 0.00000 -0.00992 -0.00992 1.17163 D23 -1.21492 -0.00014 0.00000 -0.00163 -0.00164 -1.21656 D24 0.96309 -0.00016 0.00000 -0.00375 -0.00376 0.95933 D25 2.96335 -0.00016 0.00000 -0.00405 -0.00406 2.95930 D26 -0.99297 0.00011 0.00000 0.00018 0.00022 -0.99275 D27 1.02124 0.00009 0.00000 0.00072 0.00058 1.02182 D28 3.04152 0.00020 0.00000 0.00548 0.00546 3.04698 D29 1.12897 0.00003 0.00000 0.00017 0.00019 1.12917 D30 -3.14000 0.00001 0.00000 0.00071 0.00055 -3.13945 D31 -1.11972 0.00012 0.00000 0.00547 0.00544 -1.11428 D32 -3.11002 0.00003 0.00000 0.00062 0.00068 -3.10935 D33 -1.09581 0.00001 0.00000 0.00116 0.00103 -1.09478 D34 0.92447 0.00012 0.00000 0.00592 0.00592 0.93039 D35 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00006 D36 2.17090 -0.00007 0.00000 -0.00233 -0.00233 2.16857 D37 -2.09419 -0.00007 0.00000 -0.00222 -0.00222 -2.09641 D38 -2.17071 0.00007 0.00000 0.00226 0.00226 -2.16845 D39 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D40 2.01820 0.00000 0.00000 0.00007 0.00007 2.01827 D41 2.09438 0.00007 0.00000 0.00215 0.00215 2.09653 D42 -2.01799 0.00000 0.00000 -0.00015 -0.00016 -2.01815 D43 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D44 -0.55752 -0.00022 0.00000 0.00257 0.00257 -0.55495 D45 2.99662 0.00012 0.00000 0.00758 0.00759 3.00421 D46 1.21482 0.00014 0.00000 0.00169 0.00170 1.21653 D47 -2.73554 -0.00020 0.00000 0.00470 0.00470 -2.73084 D48 0.81860 0.00014 0.00000 0.00971 0.00972 0.82832 D49 -0.96319 0.00016 0.00000 0.00383 0.00383 -0.95936 D50 1.54738 -0.00020 0.00000 0.00500 0.00500 1.55238 D51 -1.18167 0.00014 0.00000 0.01002 0.01002 -1.17165 D52 -2.96346 0.00016 0.00000 0.00413 0.00413 -2.95933 D53 0.99293 -0.00011 0.00000 -0.00018 -0.00022 0.99270 D54 -1.02128 -0.00009 0.00000 -0.00073 -0.00059 -1.02186 D55 -3.04156 -0.00020 0.00000 -0.00549 -0.00547 -3.04703 D56 -1.12901 -0.00003 0.00000 -0.00017 -0.00020 -1.12921 D57 3.13997 -0.00001 0.00000 -0.00072 -0.00057 3.13940 D58 1.11969 -0.00012 0.00000 -0.00548 -0.00545 1.11424 D59 3.10998 -0.00003 0.00000 -0.00062 -0.00068 3.10930 D60 1.09578 -0.00001 0.00000 -0.00117 -0.00104 1.09473 D61 -0.92451 -0.00012 0.00000 -0.00593 -0.00593 -0.93043 D62 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D63 1.94681 0.00071 0.00000 0.00134 0.00138 1.94820 D64 -1.77098 0.00014 0.00000 -0.00115 -0.00114 -1.77211 D65 -1.94678 -0.00071 0.00000 -0.00130 -0.00135 -1.94813 D66 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D67 2.56540 -0.00058 0.00000 -0.00245 -0.00248 2.56292 D68 1.77101 -0.00014 0.00000 0.00106 0.00105 1.77206 D69 -2.56539 0.00058 0.00000 0.00240 0.00243 -2.56295 D70 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D71 -1.93561 -0.00018 0.00000 -0.04152 -0.04150 -1.97712 D72 0.05129 -0.00006 0.00000 -0.04200 -0.04200 0.00929 D73 2.69326 -0.00058 0.00000 -0.04742 -0.04747 2.64579 D74 1.93559 0.00018 0.00000 0.04152 0.04151 1.97710 D75 -0.05130 0.00006 0.00000 0.04195 0.04195 -0.00935 D76 -2.69327 0.00058 0.00000 0.04747 0.04753 -2.64574 D77 -2.16405 0.00022 0.00000 0.06463 0.06472 -2.09933 D78 2.00429 0.00016 0.00000 0.06491 0.06481 2.06911 D79 -0.08209 0.00009 0.00000 0.06719 0.06718 -0.01491 D80 2.16406 -0.00022 0.00000 -0.06461 -0.06470 2.09936 D81 -2.00429 -0.00016 0.00000 -0.06488 -0.06479 -2.06908 D82 0.08209 -0.00009 0.00000 -0.06717 -0.06716 0.01493 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178982 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.477956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729073 -0.705691 1.517900 2 6 0 0.729135 0.705799 1.517853 3 6 0 1.079332 1.366541 0.354145 4 6 0 2.114516 0.779043 -0.583086 5 6 0 2.114475 -0.779183 -0.583009 6 6 0 1.079201 -1.366531 0.354221 7 1 0 0.244709 -1.245888 2.327932 8 1 0 0.244822 1.246092 2.327852 9 1 0 0.942197 2.445263 0.297469 10 1 0 1.973389 1.172300 -1.598827 11 1 0 1.973383 -1.172530 -1.598720 12 1 0 0.941997 -2.445249 0.297624 13 1 0 3.103325 1.139253 -0.267085 14 1 0 3.103243 -1.139417 -0.266912 15 6 0 -0.708476 0.691145 -0.941939 16 6 0 -0.708473 -0.691166 -0.941888 17 6 0 -2.517620 0.000038 0.222881 18 1 0 -3.540085 0.000045 -0.185136 19 1 0 -2.548500 0.000068 1.319501 20 8 0 -1.815518 1.149561 -0.238381 21 8 0 -1.815554 -1.149521 -0.238330 22 1 0 -0.352002 1.342403 -1.727415 23 1 0 -0.352047 -1.342454 -1.727363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402322 1.383269 0.000000 4 C 2.921991 2.517655 1.514979 0.000000 5 C 2.517649 2.921979 2.560060 1.558226 0.000000 6 C 1.383275 2.402319 2.733071 2.560060 1.514981 7 H 1.087462 2.167944 3.378937 4.008809 3.491048 8 H 2.167943 1.087462 2.146261 3.491053 4.008797 9 H 3.385762 2.135525 1.088880 2.219459 3.542108 10 H 3.845668 3.388138 2.156656 1.098316 2.204558 11 H 3.388151 3.845686 3.325641 2.204556 1.098316 12 H 2.135527 3.385761 3.814682 3.542105 2.219459 13 H 3.496721 3.001776 2.129350 1.098795 2.181291 14 H 3.001725 3.496655 3.280511 2.181292 1.098794 15 C 3.173091 2.849125 2.309166 2.847066 3.203084 16 C 2.849089 3.173098 3.018295 3.203049 2.847029 17 C 3.565970 3.566016 3.850016 4.765828 4.765810 18 H 4.650173 4.650215 4.847386 5.721863 5.721848 19 H 3.358563 3.358615 3.995038 5.096112 5.096088 20 O 3.605748 3.123546 2.962823 3.962483 4.391317 21 O 3.123533 3.605806 3.880974 4.391317 3.962459 22 H 3.986913 3.479350 2.526299 2.776792 3.448810 23 H 3.479370 3.986944 3.704075 3.448776 2.776788 6 7 8 9 10 6 C 0.000000 7 H 2.146268 0.000000 8 H 3.378936 2.491980 0.000000 9 H 3.814678 4.270114 2.459025 0.000000 10 H 3.325602 4.924977 4.290944 2.505938 0.000000 11 H 2.156658 4.290955 4.925000 4.212755 2.344830 12 H 1.088881 2.459030 4.270114 4.890512 4.212714 13 H 3.280556 4.538138 3.862143 2.587442 1.746821 14 H 2.129350 3.862093 4.538063 4.223574 2.897345 15 C 3.018253 3.918254 3.450837 2.708834 2.802750 16 C 2.309068 3.450796 3.918283 3.754718 3.331135 17 C 3.849920 3.689720 3.689802 4.237337 4.986179 18 H 4.847292 4.710894 4.710973 5.128631 5.811291 19 H 3.994944 3.220459 3.220558 4.382750 5.508017 20 O 3.880888 4.070463 3.292396 3.093699 4.025810 21 O 2.962739 3.292366 4.070553 4.562318 4.647353 22 H 3.704034 4.847798 4.100081 2.644126 2.335147 23 H 2.526270 4.100105 4.847844 4.485735 3.427560 11 12 13 14 15 11 H 0.000000 12 H 2.505931 0.000000 13 H 2.897303 4.223611 0.000000 14 H 1.746824 2.587447 2.278670 0.000000 15 C 3.331217 3.754670 3.896929 4.282034 0.000000 16 C 2.802765 2.708735 4.282009 3.896883 1.382311 17 C 4.986206 4.237212 5.756118 5.756071 2.259964 18 H 5.811324 5.128507 6.740876 6.740836 3.011376 19 H 5.508033 4.382622 5.979810 5.979743 2.996229 20 O 4.647407 4.562219 4.918937 5.425351 1.389490 21 O 4.025821 3.093581 5.425374 4.918890 2.260252 22 H 3.427661 4.485701 3.756743 4.497912 1.080825 23 H 2.335176 2.644102 4.497875 3.756750 2.208950 16 17 18 19 20 16 C 0.000000 17 C 2.259970 0.000000 18 H 3.011391 1.100869 0.000000 19 H 2.996229 1.097055 1.801991 0.000000 20 O 2.260254 1.423767 2.073247 2.070168 0.000000 21 O 1.389500 1.423762 2.073243 2.070170 2.299081 22 H 2.208965 3.208660 3.787404 3.988755 2.096733 23 H 1.080827 3.208651 3.787395 3.988753 3.250993 21 22 23 21 O 0.000000 22 H 3.251006 0.000000 23 H 2.096734 2.684857 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 -0.795375 0.705691 1.472239 2 6 0 -0.795426 -0.705800 1.472192 3 6 0 -1.092033 -1.366545 0.293688 4 6 0 -2.083276 -0.779056 -0.689905 5 6 0 -2.083248 0.779170 -0.689830 6 6 0 -1.091924 1.366526 0.293764 7 1 0 -0.348566 1.245893 2.303574 8 1 0 -0.348659 -1.246087 2.303494 9 1 0 -0.952442 -2.445267 0.243344 10 1 0 -1.895841 -1.172314 -1.698129 11 1 0 -1.895855 1.172516 -1.698026 12 1 0 -0.952281 2.445246 0.243499 13 1 0 -3.085499 -1.139272 -0.419454 14 1 0 -3.085440 1.139398 -0.419282 15 6 0 0.753173 -0.691140 -0.919281 16 6 0 0.753159 0.691172 -0.919233 17 6 0 2.507150 -0.000019 0.327055 18 1 0 3.547205 -0.000020 -0.033774 19 1 0 2.487847 -0.000046 1.423941 20 8 0 1.826884 -1.149547 -0.165830 21 8 0 1.826904 1.149534 -0.165783 22 1 0 0.432998 -1.342401 -1.720236 23 1 0 0.433023 1.342456 -1.720187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294204 1.0021269 0.9342767 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 648.8475709771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000012 0.002194 0.000004 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) = -500.490276984 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 0.000114168 -0.000067011 -0.000099775 2 6 0.000113770 0.000066253 -0.000097795 3 6 0.000052992 0.000023407 0.000089250 4 6 -0.000068592 -0.000079701 -0.000036017 5 6 -0.000069783 0.000079845 -0.000036173 6 6 0.000054013 -0.000023076 0.000091644 7 1 -0.000005599 -0.000015972 -0.000026647 8 1 -0.000005606 0.000015933 -0.000026701 9 1 -0.000002315 -0.000012663 -0.000034313 10 1 0.000024724 -0.000015154 0.000009635 11 1 0.000024849 0.000015232 0.000009680 12 1 -0.000002815 0.000012850 -0.000034673 13 1 -0.000042016 -0.000015421 0.000016377 14 1 -0.000041922 0.000015404 0.000016556 15 6 -0.000091099 -0.000197846 -0.000086925 16 6 -0.000094687 0.000197873 -0.000088767 17 6 -0.000012165 0.000000377 0.000306010 18 1 0.000007731 0.000000060 -0.000180977 19 1 -0.000162729 -0.000000006 -0.000376608 20 8 0.000054284 -0.000158969 0.000188366 21 8 0.000056076 0.000158809 0.000188197 22 1 0.000047979 0.000072327 0.000104448 23 1 0.000048741 -0.000072550 0.000105207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376608 RMS 0.000099574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371480 RMS 0.000069716 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41535 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D73 1 -0.56186 -0.56185 0.17439 -0.17436 -0.15274 D76 R17 D11 D5 D17 1 0.15273 0.12458 -0.11759 0.11759 0.11188 RFO step: Lambda0=2.237300939D-07 Lambda=-1.56612849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03946265 RMS(Int)= 0.00176372 Iteration 2 RMS(Cart)= 0.00212675 RMS(Int)= 0.00050005 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00050005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050005 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 -0.00037 2.66696 R2 2.61401 -0.00015 0.00000 -0.00004 -0.00012 2.61389 R3 2.05500 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R4 2.61400 -0.00015 0.00000 0.00003 -0.00005 2.61395 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R6 2.86290 -0.00005 0.00000 -0.00012 0.00000 2.86289 R7 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R8 4.36369 0.00002 0.00000 -0.00362 -0.00366 4.36003 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R11 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R12 2.86290 -0.00005 0.00000 -0.00016 -0.00005 2.86285 R13 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R14 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R16 4.36351 0.00002 0.00000 -0.00244 -0.00248 4.36103 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R18 2.62575 0.00005 0.00000 0.00010 0.00014 2.62589 R19 2.04246 -0.00002 0.00000 0.00057 0.00057 2.04303 R20 2.62577 0.00005 0.00000 -0.00004 -0.00001 2.62576 R21 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R22 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R23 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R24 2.69053 -0.00012 0.00000 -0.00276 -0.00285 2.68768 R25 2.69052 -0.00011 0.00000 -0.00268 -0.00277 2.68775 A1 2.06883 0.00000 0.00000 -0.00012 -0.00004 2.06879 A2 2.09070 0.00002 0.00000 0.00047 0.00041 2.09111 A3 2.09677 -0.00003 0.00000 0.00038 0.00034 2.09711 A4 2.06884 0.00000 0.00000 -0.00020 -0.00012 2.06872 A5 2.09070 0.00002 0.00000 0.00048 0.00043 2.09112 A6 2.09677 -0.00003 0.00000 0.00041 0.00037 2.09713 A7 2.10389 -0.00002 0.00000 0.00062 0.00059 2.10448 A8 2.07729 0.00002 0.00000 -0.00011 -0.00022 2.07707 A9 1.70769 0.00006 0.00000 -0.00285 -0.00272 1.70497 A10 2.02420 0.00000 0.00000 -0.00093 -0.00079 2.02342 A11 1.63922 -0.00007 0.00000 0.00230 0.00214 1.64136 A12 1.73456 0.00000 0.00000 0.00169 0.00172 1.73629 A13 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A14 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A15 1.88584 -0.00003 0.00000 0.00002 0.00003 1.88587 A16 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93700 A17 1.90480 0.00000 0.00000 0.00032 0.00031 1.90511 A18 1.83819 0.00001 0.00000 -0.00007 -0.00008 1.83812 A19 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A20 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93702 A21 1.90481 0.00000 0.00000 0.00030 0.00028 1.90509 A22 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92335 A23 1.88584 -0.00003 0.00000 0.00005 0.00007 1.88591 A24 1.83820 0.00001 0.00000 -0.00011 -0.00011 1.83808 A25 2.10387 -0.00002 0.00000 0.00075 0.00072 2.10459 A26 2.07728 0.00002 0.00000 -0.00007 -0.00017 2.07711 A27 1.70774 0.00006 0.00000 -0.00312 -0.00300 1.70474 A28 2.02420 0.00000 0.00000 -0.00090 -0.00075 2.02345 A29 1.63926 -0.00007 0.00000 0.00206 0.00190 1.64115 A30 1.73455 0.00000 0.00000 0.00171 0.00174 1.73629 A31 1.86760 0.00000 0.00000 0.00025 0.00027 1.86787 A32 1.80920 0.00017 0.00000 -0.00682 -0.00629 1.80291 A33 1.54711 -0.00014 0.00000 -0.00078 -0.00089 1.54621 A34 1.90699 -0.00006 0.00000 -0.00077 -0.00166 1.90533 A35 2.21753 0.00009 0.00000 0.00074 0.00098 2.21851 A36 2.01746 -0.00004 0.00000 0.00401 0.00448 2.02194 A37 1.86764 0.00000 0.00000 -0.00005 -0.00003 1.86762 A38 1.80919 0.00017 0.00000 -0.00685 -0.00632 1.80287 A39 1.54717 -0.00014 0.00000 -0.00119 -0.00130 1.54587 A40 1.90698 -0.00006 0.00000 -0.00067 -0.00157 1.90541 A41 2.21750 0.00009 0.00000 0.00096 0.00120 2.21869 A42 2.01744 -0.00004 0.00000 0.00412 0.00459 2.02204 A43 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A44 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A45 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91823 A46 1.91527 0.00006 0.00000 -0.00195 -0.00124 1.91403 A47 1.91528 0.00006 0.00000 -0.00203 -0.00132 1.91396 A48 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A49 1.86561 0.00010 0.00000 0.00170 -0.00174 1.86387 A50 1.86561 0.00010 0.00000 0.00168 -0.00177 1.86384 D1 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00009 D2 2.89498 -0.00002 0.00000 0.00328 0.00323 2.89821 D3 -2.89498 0.00002 0.00000 -0.00318 -0.00313 -2.89812 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.58574 0.00000 0.00000 -0.00119 -0.00118 0.58456 D6 -2.98589 0.00000 0.00000 -0.00196 -0.00190 -2.98779 D7 -1.14726 0.00004 0.00000 -0.00188 -0.00173 -1.14899 D8 -2.80336 -0.00002 0.00000 0.00213 0.00209 -2.80128 D9 -0.09180 -0.00001 0.00000 0.00135 0.00136 -0.09044 D10 1.74683 0.00003 0.00000 0.00144 0.00153 1.74836 D11 -0.58569 0.00000 0.00000 0.00083 0.00082 -0.58487 D12 2.98586 0.00000 0.00000 0.00216 0.00210 2.98796 D13 1.14725 -0.00004 0.00000 0.00194 0.00180 1.14905 D14 2.80339 0.00002 0.00000 -0.00237 -0.00232 2.80107 D15 0.09176 0.00001 0.00000 -0.00103 -0.00104 0.09071 D16 -1.74686 -0.00003 0.00000 -0.00125 -0.00135 -1.74821 D17 0.55485 0.00000 0.00000 -0.00055 -0.00058 0.55427 D18 2.73074 0.00001 0.00000 -0.00079 -0.00079 2.72996 D19 -1.55248 0.00001 0.00000 -0.00097 -0.00096 -1.55344 D20 -3.00423 0.00001 0.00000 -0.00167 -0.00170 -3.00593 D21 -0.82834 0.00002 0.00000 -0.00190 -0.00191 -0.83025 D22 1.17163 0.00002 0.00000 -0.00208 -0.00208 1.16954 D23 -1.21656 -0.00003 0.00000 0.00126 0.00119 -1.21537 D24 0.95933 -0.00002 0.00000 0.00102 0.00099 0.96032 D25 2.95930 -0.00001 0.00000 0.00084 0.00082 2.96011 D26 -0.99275 0.00003 0.00000 -0.00136 -0.00120 -0.99396 D27 1.02182 0.00005 0.00000 -0.00523 -0.00580 1.01601 D28 3.04698 -0.00001 0.00000 -0.00192 -0.00198 3.04501 D29 1.12917 0.00001 0.00000 -0.00073 -0.00062 1.12855 D30 -3.13945 0.00003 0.00000 -0.00459 -0.00522 3.13852 D31 -1.11428 -0.00003 0.00000 -0.00128 -0.00139 -1.11568 D32 -3.10935 0.00000 0.00000 -0.00090 -0.00067 -3.11002 D33 -1.09478 0.00002 0.00000 -0.00476 -0.00527 -1.10005 D34 0.93039 -0.00004 0.00000 -0.00145 -0.00145 0.92894 D35 0.00006 0.00000 0.00000 -0.00039 -0.00039 -0.00033 D36 2.16857 0.00003 0.00000 -0.00069 -0.00067 2.16790 D37 -2.09641 0.00002 0.00000 -0.00067 -0.00064 -2.09705 D38 -2.16845 -0.00003 0.00000 -0.00007 -0.00009 -2.16854 D39 0.00006 0.00000 0.00000 -0.00037 -0.00037 -0.00032 D40 2.01827 0.00000 0.00000 -0.00035 -0.00035 2.01792 D41 2.09653 -0.00002 0.00000 -0.00014 -0.00016 2.09636 D42 -2.01815 0.00000 0.00000 -0.00044 -0.00045 -2.01860 D43 0.00006 0.00000 0.00000 -0.00042 -0.00042 -0.00036 D44 -0.55495 0.00000 0.00000 0.00122 0.00125 -0.55370 D45 3.00421 -0.00001 0.00000 0.00179 0.00183 3.00604 D46 1.21653 0.00003 0.00000 -0.00103 -0.00097 1.21556 D47 -2.73084 -0.00001 0.00000 0.00143 0.00143 -2.72941 D48 0.82832 -0.00002 0.00000 0.00200 0.00201 0.83033 D49 -0.95936 0.00002 0.00000 -0.00082 -0.00079 -0.96015 D50 1.55238 -0.00001 0.00000 0.00164 0.00163 1.55401 D51 -1.17165 -0.00002 0.00000 0.00221 0.00221 -1.16944 D52 -2.95933 0.00001 0.00000 -0.00061 -0.00059 -2.95992 D53 0.99270 -0.00003 0.00000 0.00164 0.00148 0.99418 D54 -1.02186 -0.00005 0.00000 0.00553 0.00610 -1.01576 D55 -3.04703 0.00001 0.00000 0.00221 0.00227 -3.04477 D56 -1.12921 -0.00001 0.00000 0.00096 0.00085 -1.12836 D57 3.13940 -0.00003 0.00000 0.00485 0.00548 -3.13830 D58 1.11424 0.00003 0.00000 0.00153 0.00164 1.11588 D59 3.10930 0.00000 0.00000 0.00115 0.00092 3.11022 D60 1.09473 -0.00002 0.00000 0.00504 0.00554 1.10028 D61 -0.93043 0.00004 0.00000 0.00172 0.00171 -0.92873 D62 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00013 D63 1.94820 0.00018 0.00000 -0.00843 -0.00821 1.93999 D64 -1.77211 0.00014 0.00000 0.00102 0.00104 -1.77107 D65 -1.94813 -0.00018 0.00000 0.00798 0.00775 -1.94038 D66 0.00004 0.00000 0.00000 -0.00030 -0.00030 -0.00026 D67 2.56292 -0.00003 0.00000 0.00916 0.00895 2.57187 D68 1.77206 -0.00014 0.00000 -0.00066 -0.00067 1.77139 D69 -2.56295 0.00003 0.00000 -0.00893 -0.00872 -2.57168 D70 -0.00008 0.00000 0.00000 0.00052 0.00052 0.00045 D71 -1.97712 -0.00013 0.00000 -0.08266 -0.08250 -2.05962 D72 0.00929 -0.00006 0.00000 -0.08604 -0.08594 -0.07665 D73 2.64579 -0.00005 0.00000 -0.07949 -0.07957 2.56622 D74 1.97710 0.00013 0.00000 0.08282 0.08265 2.05975 D75 -0.00935 0.00007 0.00000 0.08651 0.08640 0.07705 D76 -2.64574 0.00005 0.00000 0.07920 0.07928 -2.56646 D77 -2.09933 0.00019 0.00000 0.13396 0.13434 -1.96499 D78 2.06911 0.00016 0.00000 0.13471 0.13429 2.20339 D79 -0.01491 0.00010 0.00000 0.13795 0.13786 0.12296 D80 2.09936 -0.00019 0.00000 -0.13413 -0.13452 1.96484 D81 -2.06908 -0.00016 0.00000 -0.13493 -0.13451 -2.20359 D82 0.01493 -0.00010 0.00000 -0.13813 -0.13804 -0.12311 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301210 0.001800 NO RMS Displacement 0.039348 0.001200 NO Predicted change in Energy=-9.017268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758346 -0.705664 1.524741 2 6 0 0.758241 0.705633 1.524677 3 6 0 1.094022 1.366249 0.356687 4 6 0 2.116756 0.778902 -0.594206 5 6 0 2.116737 -0.779009 -0.594262 6 6 0 1.094316 -1.366398 0.356909 7 1 0 0.286803 -1.246204 2.341838 8 1 0 0.286619 1.246191 2.341713 9 1 0 0.957878 2.445271 0.302477 10 1 0 1.961904 1.172235 -1.607962 11 1 0 1.961554 -1.172281 -1.607993 12 1 0 0.958178 -2.445421 0.302757 13 1 0 3.109525 1.139386 -0.291547 14 1 0 3.109617 -1.139522 -0.291983 15 6 0 -0.712361 0.691123 -0.909998 16 6 0 -0.712576 -0.691179 -0.909959 17 6 0 -2.554247 0.000216 0.197116 18 1 0 -3.526670 0.000191 -0.323459 19 1 0 -2.707894 0.000321 1.282007 20 8 0 -1.803096 1.147545 -0.180026 21 8 0 -1.803180 -1.147306 -0.179737 22 1 0 -0.367918 1.343362 -1.700425 23 1 0 -0.368032 -1.343718 -1.700078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402052 1.383244 0.000000 4 C 2.922182 2.518054 1.514977 0.000000 5 C 2.518091 2.922256 2.559762 1.557911 0.000000 6 C 1.383212 2.402070 2.732646 2.559749 1.514958 7 H 1.087283 2.167873 3.378955 4.008758 3.491076 8 H 2.167881 1.087280 2.146310 3.491043 4.008830 9 H 3.385577 2.135408 1.088927 2.218968 3.541620 10 H 3.845632 3.388207 2.156549 1.098358 2.204295 11 H 3.388136 3.845536 3.325163 2.204307 1.098360 12 H 2.135400 3.385588 3.814471 3.541625 2.218971 13 H 3.497307 3.002557 2.129301 1.098700 2.181170 14 H 3.002864 3.497688 3.280591 2.181161 1.098704 15 C 3.168904 2.844385 2.307229 2.848040 3.203869 16 C 2.844572 3.168886 3.016819 3.204053 2.848226 17 C 3.637874 3.637665 3.898894 4.801126 4.801205 18 H 4.719686 4.719504 4.866160 5.703328 5.703379 19 H 3.545723 3.545482 4.144459 5.234845 5.234960 20 O 3.591880 3.108335 2.954520 3.958874 4.387288 21 O 3.108329 3.591558 3.872917 4.387250 3.958943 22 H 3.983550 3.475084 2.523787 2.777758 3.449865 23 H 3.474953 3.983387 3.702945 3.450021 2.777734 6 7 8 9 10 6 C 0.000000 7 H 2.146268 0.000000 8 H 3.378971 2.492395 0.000000 9 H 3.814498 4.270401 2.459038 0.000000 10 H 3.325369 4.925010 4.290919 2.505686 0.000000 11 H 2.156530 4.290853 4.924896 4.212356 2.344517 12 H 1.088925 2.459007 4.270402 4.890692 4.212571 13 H 3.280322 4.538008 3.861899 2.586074 1.746728 14 H 2.129312 3.862211 4.538425 4.223044 2.897113 15 C 3.017040 3.914844 3.446693 2.708658 2.805408 16 C 2.307755 3.446882 3.914737 3.754695 3.333520 17 C 3.899382 3.771599 3.771242 4.280703 5.002754 18 H 4.866619 4.816625 4.816309 5.146007 5.757437 19 H 4.144940 3.412517 3.412078 4.513883 5.615364 20 O 3.873397 4.056786 3.276555 3.088670 4.026765 21 O 2.954907 3.276607 4.056328 4.556597 4.647144 22 H 3.703181 4.845038 4.095942 2.642642 2.337927 23 H 2.523920 4.095778 4.844819 4.486056 3.430322 11 12 13 14 15 11 H 0.000000 12 H 2.505716 0.000000 13 H 2.897356 4.222835 0.000000 14 H 1.746712 2.586074 2.278908 0.000000 15 C 3.333061 3.754916 3.897465 4.282606 0.000000 16 C 2.805295 2.709145 4.282739 3.897699 1.382302 17 C 5.002562 4.281289 5.797828 5.798066 2.257343 18 H 5.757197 5.146555 6.733340 6.733516 2.956645 19 H 5.615232 4.514495 6.133180 6.133524 3.043722 20 O 4.646856 4.557096 4.913893 5.420144 1.389562 21 O 4.026631 3.089176 5.419975 4.914085 2.258980 22 H 3.429788 4.486217 3.757546 4.499074 1.081124 23 H 2.337700 2.642713 4.499241 3.757455 2.209834 16 17 18 19 20 16 C 0.000000 17 C 2.257299 0.000000 18 H 2.956536 1.102998 0.000000 19 H 3.043712 1.095717 1.802197 0.000000 20 O 2.258969 1.422261 2.075500 2.066959 0.000000 21 O 1.389494 1.422296 2.075529 2.066942 2.294851 22 H 2.209746 3.191353 3.698359 4.021709 2.099927 23 H 1.081113 3.191401 3.698400 4.021719 3.252131 21 22 23 21 O 0.000000 22 H 3.252060 0.000000 23 H 2.099920 2.687080 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 -0.810822 0.705914 1.470494 2 6 0 -0.810579 -0.705383 1.470737 3 6 0 -1.099431 -1.366279 0.290421 4 6 0 -2.083469 -0.779239 -0.700644 5 6 0 -2.083596 0.778672 -0.701034 6 6 0 -1.099994 1.366367 0.290046 7 1 0 -0.372305 1.246675 2.305637 8 1 0 -0.371879 -1.245720 2.306055 9 1 0 -0.961130 -2.445299 0.241918 10 1 0 -1.888256 -1.172770 -1.707330 11 1 0 -1.888129 1.171747 -1.707851 12 1 0 -0.961907 2.445393 0.241137 13 1 0 -3.087488 -1.139762 -0.437758 14 1 0 -3.087779 1.139145 -0.438686 15 6 0 0.755987 -0.691233 -0.903331 16 6 0 0.756068 0.691068 -0.903580 17 6 0 2.552170 0.000098 0.276240 18 1 0 3.544588 0.000115 -0.205124 19 1 0 2.662410 0.000237 1.366397 20 8 0 1.816773 -1.147388 -0.130325 21 8 0 1.816627 1.147463 -0.130525 22 1 0 0.443415 -1.343674 -1.706730 23 1 0 0.443260 1.343406 -1.706955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399776 0.9975066 0.9284079 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 648.5653775895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000516 -0.000039 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) = -500.490424678 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108765 -0.000186041 -0.000131836 2 6 0.000107278 0.000189357 -0.000142972 3 6 0.000024026 0.000048314 0.000148244 4 6 -0.000211021 -0.000071501 -0.000066784 5 6 -0.000202549 0.000072354 -0.000066000 6 6 0.000014694 -0.000051787 0.000136158 7 1 -0.000133615 0.000004273 -0.000061790 8 1 -0.000134598 -0.000004371 -0.000061917 9 1 -0.000038168 -0.000013234 -0.000014054 10 1 -0.000007959 -0.000021549 0.000005794 11 1 -0.000008454 0.000021483 0.000005855 12 1 -0.000034118 0.000012221 -0.000011421 13 1 -0.000005276 0.000023982 0.000033554 14 1 -0.000006192 -0.000024051 0.000033017 15 6 0.000109451 0.000041158 -0.000597524 16 6 0.000137432 -0.000040754 -0.000584877 17 6 -0.000053677 -0.000004899 0.000167306 18 1 0.000222265 -0.000000983 -0.000314558 19 1 0.000088861 0.000000774 -0.000217423 20 8 -0.000172705 0.000471917 0.000789115 21 8 -0.000192659 -0.000467980 0.000788620 22 1 0.000196294 -0.000016718 0.000083914 23 1 0.000191924 0.000018033 0.000079582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789115 RMS 0.000213479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446230 RMS 0.000106810 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 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32030 0.32719 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41663 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D73 1 -0.56175 -0.56175 0.17478 -0.17477 -0.15236 D76 R17 D11 D5 D17 1 0.15233 0.12434 -0.11764 0.11764 0.11193 RFO step: Lambda0=5.497465008D-09 Lambda=-4.49875566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05896827 RMS(Int)= 0.03253253 Iteration 2 RMS(Cart)= 0.04406569 RMS(Int)= 0.00455502 Iteration 3 RMS(Cart)= 0.00270096 RMS(Int)= 0.00386659 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00020 0.00000 -0.00035 -0.00132 2.66564 R2 2.61389 -0.00015 0.00000 -0.00092 -0.00139 2.61251 R3 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05380 R4 2.61395 -0.00016 0.00000 -0.00148 -0.00194 2.61201 R5 2.05466 0.00001 0.00000 -0.00082 -0.00082 2.05384 R6 2.86289 -0.00010 0.00000 -0.00099 -0.00011 2.86279 R7 2.05777 -0.00001 0.00000 0.00011 0.00011 2.05789 R8 4.36003 -0.00028 0.00000 -0.01586 -0.01626 4.34378 R9 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R10 2.07560 -0.00001 0.00000 0.00020 0.00020 2.07579 R11 2.07624 0.00001 0.00000 0.00017 0.00017 2.07641 R12 2.86285 -0.00010 0.00000 -0.00063 0.00026 2.86311 R13 2.07560 -0.00001 0.00000 0.00016 0.00016 2.07576 R14 2.07625 0.00001 0.00000 0.00008 0.00008 2.07633 R15 2.05777 -0.00001 0.00000 0.00015 0.00015 2.05792 R16 4.36103 -0.00028 0.00000 -0.02499 -0.02537 4.33565 R17 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R18 2.62589 0.00043 0.00000 0.00656 0.00677 2.63266 R19 2.04303 -0.00001 0.00000 0.00119 0.00119 2.04422 R20 2.62576 0.00045 0.00000 0.00778 0.00808 2.63384 R21 2.04301 -0.00001 0.00000 0.00139 0.00139 2.04440 R22 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09380 R23 2.07060 -0.00023 0.00000 -0.00721 -0.00721 2.06339 R24 2.68768 0.00007 0.00000 -0.00462 -0.00531 2.68238 R25 2.68775 0.00007 0.00000 -0.00531 -0.00591 2.68184 A1 2.06879 0.00001 0.00000 -0.00039 0.00024 2.06902 A2 2.09111 0.00001 0.00000 -0.00046 -0.00087 2.09024 A3 2.09711 -0.00003 0.00000 0.00003 -0.00026 2.09685 A4 2.06872 0.00002 0.00000 0.00019 0.00082 2.06954 A5 2.09112 0.00001 0.00000 -0.00061 -0.00102 2.09010 A6 2.09713 -0.00003 0.00000 -0.00019 -0.00049 2.09665 A7 2.10448 -0.00001 0.00000 0.00364 0.00329 2.10777 A8 2.07707 0.00001 0.00000 -0.00061 -0.00133 2.07574 A9 1.70497 -0.00004 0.00000 -0.01240 -0.01159 1.69338 A10 2.02342 0.00004 0.00000 -0.00010 0.00100 2.02442 A11 1.64136 -0.00005 0.00000 0.00525 0.00401 1.64537 A12 1.73629 0.00000 0.00000 0.00066 0.00094 1.73723 A13 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A14 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92233 A15 1.88587 -0.00004 0.00000 0.00086 0.00095 1.88682 A16 1.93700 -0.00001 0.00000 -0.00011 0.00014 1.93714 A17 1.90511 0.00000 0.00000 0.00072 0.00063 1.90574 A18 1.83812 0.00001 0.00000 -0.00015 -0.00019 1.83792 A19 1.96894 0.00003 0.00000 -0.00017 -0.00046 1.96849 A20 1.93702 -0.00001 0.00000 -0.00025 0.00000 1.93702 A21 1.90509 0.00000 0.00000 0.00089 0.00080 1.90589 A22 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A23 1.88591 -0.00004 0.00000 0.00058 0.00067 1.88657 A24 1.83808 0.00001 0.00000 0.00013 0.00009 1.83817 A25 2.10459 -0.00001 0.00000 0.00264 0.00230 2.10689 A26 2.07711 0.00001 0.00000 -0.00093 -0.00164 2.07547 A27 1.70474 -0.00004 0.00000 -0.01032 -0.00952 1.69522 A28 2.02345 0.00004 0.00000 -0.00044 0.00067 2.02411 A29 1.64115 -0.00005 0.00000 0.00702 0.00578 1.64694 A30 1.73629 0.00000 0.00000 0.00073 0.00101 1.73731 A31 1.86787 0.00001 0.00000 -0.00018 0.00010 1.86797 A32 1.80291 -0.00019 0.00000 -0.03070 -0.02630 1.77661 A33 1.54621 -0.00002 0.00000 -0.00351 -0.00399 1.54222 A34 1.90533 0.00006 0.00000 -0.00490 -0.01196 1.89337 A35 2.21851 -0.00001 0.00000 0.00465 0.00603 2.22454 A36 2.02194 0.00006 0.00000 0.01878 0.02231 2.04425 A37 1.86762 0.00001 0.00000 0.00217 0.00243 1.87005 A38 1.80287 -0.00019 0.00000 -0.03024 -0.02579 1.77708 A39 1.54587 -0.00002 0.00000 -0.00040 -0.00090 1.54497 A40 1.90541 0.00005 0.00000 -0.00572 -0.01267 1.89274 A41 2.21869 -0.00001 0.00000 0.00296 0.00437 2.22307 A42 2.02204 0.00006 0.00000 0.01786 0.02144 2.04348 A43 1.92162 0.00022 0.00000 0.00795 0.00764 1.92926 A44 1.91823 -0.00018 0.00000 0.00552 0.01003 1.92826 A45 1.91823 -0.00018 0.00000 0.00554 0.01004 1.92827 A46 1.91403 -0.00014 0.00000 -0.00629 -0.00030 1.91373 A47 1.91396 -0.00014 0.00000 -0.00562 0.00037 1.91433 A48 1.87727 0.00041 0.00000 -0.00750 -0.02890 1.84837 A49 1.86387 -0.00027 0.00000 -0.01887 -0.04483 1.81904 A50 1.86384 -0.00027 0.00000 -0.01865 -0.04442 1.81942 D1 0.00009 0.00000 0.00000 -0.00095 -0.00095 -0.00086 D2 2.89821 -0.00005 0.00000 -0.00376 -0.00414 2.89407 D3 -2.89812 0.00005 0.00000 0.00274 0.00312 -2.89500 D4 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D5 0.58456 -0.00009 0.00000 -0.00395 -0.00390 0.58066 D6 -2.98779 0.00002 0.00000 -0.00075 -0.00029 -2.98807 D7 -1.14899 -0.00001 0.00000 -0.00647 -0.00535 -1.15435 D8 -2.80128 -0.00013 0.00000 -0.00773 -0.00807 -2.80935 D9 -0.09044 -0.00003 0.00000 -0.00453 -0.00446 -0.09490 D10 1.74836 -0.00005 0.00000 -0.01025 -0.00953 1.73883 D11 -0.58487 0.00009 0.00000 0.00675 0.00670 -0.57816 D12 2.98796 -0.00002 0.00000 -0.00087 -0.00134 2.98662 D13 1.14905 0.00001 0.00000 0.00612 0.00499 1.15404 D14 2.80107 0.00013 0.00000 0.00963 0.00998 2.81105 D15 0.09071 0.00003 0.00000 0.00201 0.00194 0.09265 D16 -1.74821 0.00005 0.00000 0.00900 0.00827 -1.73994 D17 0.55427 -0.00008 0.00000 -0.00742 -0.00765 0.54661 D18 2.72996 -0.00007 0.00000 -0.00852 -0.00857 2.72138 D19 -1.55344 -0.00007 0.00000 -0.00881 -0.00882 -1.56226 D20 -3.00593 0.00002 0.00000 -0.00018 -0.00042 -3.00635 D21 -0.83025 0.00003 0.00000 -0.00128 -0.00133 -0.83158 D22 1.16954 0.00003 0.00000 -0.00157 -0.00158 1.16796 D23 -1.21537 -0.00001 0.00000 0.00324 0.00290 -1.21247 D24 0.96032 0.00001 0.00000 0.00214 0.00198 0.96230 D25 2.96011 0.00000 0.00000 0.00185 0.00173 2.96184 D26 -0.99396 0.00000 0.00000 -0.00583 -0.00465 -0.99860 D27 1.01601 -0.00002 0.00000 -0.02519 -0.02944 0.98658 D28 3.04501 0.00002 0.00000 -0.00945 -0.00963 3.03538 D29 1.12855 -0.00002 0.00000 -0.00311 -0.00241 1.12614 D30 3.13852 -0.00004 0.00000 -0.02247 -0.02720 3.11132 D31 -1.11568 0.00000 0.00000 -0.00672 -0.00739 -1.12306 D32 -3.11002 0.00001 0.00000 -0.00193 -0.00032 -3.11034 D33 -1.10005 -0.00001 0.00000 -0.02129 -0.02511 -1.12516 D34 0.92894 0.00002 0.00000 -0.00554 -0.00530 0.92365 D35 -0.00033 0.00000 0.00000 0.00274 0.00274 0.00241 D36 2.16790 0.00002 0.00000 0.00096 0.00105 2.16895 D37 -2.09705 0.00003 0.00000 0.00151 0.00164 -2.09541 D38 -2.16854 -0.00002 0.00000 0.00440 0.00430 -2.16424 D39 -0.00032 0.00000 0.00000 0.00262 0.00262 0.00230 D40 2.01792 0.00001 0.00000 0.00317 0.00321 2.02113 D41 2.09636 -0.00003 0.00000 0.00422 0.00409 2.10045 D42 -2.01860 -0.00001 0.00000 0.00244 0.00240 -2.01619 D43 -0.00036 0.00000 0.00000 0.00299 0.00299 0.00263 D44 -0.55370 0.00008 0.00000 0.00260 0.00283 -0.55087 D45 3.00604 -0.00002 0.00000 -0.00036 -0.00012 3.00592 D46 1.21556 0.00000 0.00000 -0.00471 -0.00436 1.21120 D47 -2.72941 0.00007 0.00000 0.00390 0.00395 -2.72546 D48 0.83033 -0.00003 0.00000 0.00094 0.00100 0.83132 D49 -0.96015 -0.00001 0.00000 -0.00341 -0.00325 -0.96340 D50 1.55401 0.00007 0.00000 0.00400 0.00401 1.55802 D51 -1.16944 -0.00003 0.00000 0.00105 0.00106 -1.16838 D52 -2.95992 -0.00001 0.00000 -0.00331 -0.00319 -2.96311 D53 0.99418 0.00000 0.00000 0.00396 0.00278 0.99696 D54 -1.01576 0.00002 0.00000 0.02307 0.02728 -0.98848 D55 -3.04477 -0.00002 0.00000 0.00743 0.00763 -3.03714 D56 -1.12836 0.00002 0.00000 0.00156 0.00087 -1.12749 D57 -3.13830 0.00004 0.00000 0.02067 0.02538 -3.11292 D58 1.11588 0.00000 0.00000 0.00503 0.00572 1.12160 D59 3.11022 -0.00001 0.00000 0.00032 -0.00129 3.10893 D60 1.10028 0.00002 0.00000 0.01942 0.02321 1.12349 D61 -0.92873 -0.00002 0.00000 0.00378 0.00356 -0.92517 D62 -0.00013 0.00000 0.00000 0.00109 0.00109 0.00096 D63 1.93999 -0.00019 0.00000 -0.03542 -0.03313 1.90686 D64 -1.77107 0.00002 0.00000 -0.00156 -0.00179 -1.77286 D65 -1.94038 0.00019 0.00000 0.03892 0.03665 -1.90373 D66 -0.00026 0.00000 0.00000 0.00241 0.00243 0.00217 D67 2.57187 0.00021 0.00000 0.03627 0.03378 2.60564 D68 1.77139 -0.00002 0.00000 -0.00159 -0.00136 1.77003 D69 -2.57168 -0.00021 0.00000 -0.03811 -0.03558 -2.60726 D70 0.00045 0.00000 0.00000 -0.00424 -0.00424 -0.00379 D71 -2.05962 -0.00001 0.00000 -0.22014 -0.21672 -2.27633 D72 -0.07665 -0.00007 0.00000 -0.23717 -0.23349 -0.31014 D73 2.56622 0.00009 0.00000 -0.20580 -0.20439 2.36183 D74 2.05975 0.00001 0.00000 0.21891 0.21555 2.27530 D75 0.07705 0.00007 0.00000 0.23338 0.22975 0.30680 D76 -2.56646 -0.00009 0.00000 0.20811 0.20682 -2.35964 D77 -1.96499 0.00021 0.00000 0.37280 0.37556 -1.58943 D78 2.20339 0.00014 0.00000 0.36346 0.35975 2.56314 D79 0.12296 0.00015 0.00000 0.37815 0.37602 0.49897 D80 1.96484 -0.00021 0.00000 -0.37138 -0.37415 1.59069 D81 -2.20359 -0.00014 0.00000 -0.36160 -0.35790 -2.56148 D82 -0.12311 -0.00014 0.00000 -0.37673 -0.37460 -0.49771 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684360 0.001800 NO RMS Displacement 0.100279 0.001200 NO Predicted change in Energy=-4.777326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822345 -0.704845 1.539249 2 6 0 0.823347 0.705753 1.539250 3 6 0 1.124452 1.366687 0.363227 4 6 0 2.110937 0.779314 -0.625118 5 6 0 2.110759 -0.779555 -0.624292 6 6 0 1.121643 -1.365701 0.362415 7 1 0 0.372230 -1.244020 2.368633 8 1 0 0.373896 1.245448 2.368681 9 1 0 0.985719 2.445723 0.314960 10 1 0 1.916674 1.172281 -1.632321 11 1 0 1.918721 -1.173411 -1.631557 12 1 0 0.982674 -2.444736 0.314443 13 1 0 3.114602 1.140527 -0.361452 14 1 0 3.113554 -1.140863 -0.357630 15 6 0 -0.726600 0.691437 -0.820551 16 6 0 -0.725099 -0.691498 -0.820353 17 6 0 -2.608946 -0.000981 0.130649 18 1 0 -3.385302 -0.000540 -0.659865 19 1 0 -3.070042 -0.001249 1.120416 20 8 0 -1.764305 1.132071 -0.002100 21 8 0 -1.764307 -1.133514 -0.003493 22 1 0 -0.416350 1.349545 -1.621068 23 1 0 -0.416082 -1.347951 -1.622833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410598 0.000000 3 C 2.401155 1.382219 0.000000 4 C 2.923642 2.519481 1.514921 0.000000 5 C 2.519227 2.923095 2.560147 1.558869 0.000000 6 C 1.382479 2.401008 2.732390 2.560276 1.515094 7 H 1.086826 2.166333 3.376875 4.009928 3.492250 8 H 2.166266 1.086846 2.144733 3.492481 4.009392 9 H 3.384029 2.133717 1.088988 2.219635 3.542644 10 H 3.844479 3.387016 2.155834 1.098462 2.205324 11 H 3.387566 3.845141 3.325977 2.205220 1.098445 12 H 2.133794 3.383950 3.814371 3.542633 2.219601 13 H 3.503213 3.008578 2.130025 1.098790 2.182545 14 H 3.006310 3.500455 3.280849 2.182629 1.098749 15 C 3.149205 2.823332 2.298627 2.845617 3.202022 16 C 2.821788 3.149242 3.009622 3.200704 2.843992 17 C 3.775360 3.776806 3.982822 4.843278 4.842699 18 H 4.799630 4.800801 4.822231 5.551398 5.551110 19 H 3.977581 3.979164 4.476423 5.522563 5.521817 20 O 3.527149 3.041948 2.921202 3.940823 4.365496 21 O 3.042135 3.529718 3.838022 4.366101 3.940408 22 H 3.967681 3.455275 2.512328 2.775655 3.451509 23 H 3.456307 3.968961 3.699586 3.450582 2.775804 6 7 8 9 10 6 C 0.000000 7 H 2.145072 0.000000 8 H 3.376733 2.489469 0.000000 9 H 3.814142 4.267100 2.456167 0.000000 10 H 3.324515 4.922545 4.288769 2.506040 0.000000 11 H 2.155976 4.289305 4.923339 4.213970 2.345692 12 H 1.089004 2.456432 4.267079 4.890460 4.212488 13 H 3.282842 4.545330 3.869897 2.587124 1.746754 14 H 2.129959 3.867558 4.542353 4.224175 2.899654 15 C 3.007861 3.888999 3.418951 2.701656 2.806614 16 C 2.294330 3.417462 3.889665 3.749399 3.333456 17 C 3.979130 3.929521 3.931885 4.352235 4.996583 18 H 4.818846 4.983683 4.985594 5.102971 5.516533 19 H 4.472864 3.866751 3.869513 4.804751 5.815674 20 O 3.834114 3.978815 3.194583 3.064121 4.026021 21 O 2.918306 3.194368 3.982284 4.524930 4.638900 22 H 3.697593 4.823500 4.068590 2.629755 2.339776 23 H 2.511200 4.069894 4.825139 4.484646 3.434153 11 12 13 14 15 11 H 0.000000 12 H 2.505866 0.000000 13 H 2.897862 4.225643 0.000000 14 H 1.746875 2.586970 2.281393 0.000000 15 C 3.336632 3.747720 3.894520 4.280000 0.000000 16 C 2.807148 2.697794 4.279043 3.892467 1.382935 17 C 4.997973 4.348040 5.856979 5.855318 2.219786 18 H 5.518376 5.099273 6.606046 6.605060 2.751972 19 H 5.816792 4.800492 6.461378 6.459117 3.120719 20 O 4.640588 4.521022 4.892130 5.393156 1.393144 21 O 4.027019 3.060440 5.394734 4.890705 2.252746 22 H 3.437728 4.483307 3.754723 4.500959 1.081753 23 H 2.341335 2.629163 4.499926 3.755257 2.213409 16 17 18 19 20 16 C 0.000000 17 C 2.220382 0.000000 18 H 2.753154 1.107990 0.000000 19 H 3.121183 1.091902 1.807980 0.000000 20 O 2.252752 1.419453 2.084010 2.061409 0.000000 21 O 1.393769 1.419169 2.083765 2.061586 2.265585 22 H 2.214120 3.114467 3.400194 4.047525 2.117861 23 H 1.081848 3.114110 3.399866 4.047533 3.254994 21 22 23 21 O 0.000000 22 H 3.255628 0.000000 23 H 2.118008 2.697496 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 -0.834341 0.703367 1.463727 2 6 0 -0.836138 -0.707229 1.461910 3 6 0 -1.112263 -1.366503 0.278845 4 6 0 -2.076940 -0.777300 -0.729730 5 6 0 -2.075901 0.781566 -0.726916 6 6 0 -1.107895 1.365883 0.281573 7 1 0 -0.401856 1.241229 2.303281 8 1 0 -0.404928 -1.248236 2.300124 9 1 0 -0.973134 -2.445559 0.232198 10 1 0 -1.861290 -1.169112 -1.733024 11 1 0 -1.862030 1.176577 -1.729317 12 1 0 -0.967318 2.444895 0.237972 13 1 0 -3.086246 -1.138252 -0.488162 14 1 0 -3.083992 1.143131 -0.481414 15 6 0 0.764192 -0.690856 -0.864004 16 6 0 0.763468 0.692078 -0.862078 17 6 0 2.626043 -0.000752 0.128323 18 1 0 3.419215 -0.000655 -0.645317 19 1 0 3.065754 -0.002004 1.127775 20 8 0 1.783812 -1.133135 -0.023995 21 8 0 1.785123 1.132449 -0.022504 22 1 0 0.470853 -1.347771 -1.671843 23 1 0 0.472145 1.349724 -1.670180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696632 0.9967919 0.9246243 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 649.6434307184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000721 0.000906 0.000288 Ang= -0.14 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) = -500.489945214 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 0.000232007 -0.000160188 0.000300817 2 6 0.000252685 0.000134940 0.000395367 3 6 -0.000092982 0.000242241 -0.000283891 4 6 -0.000162080 -0.000446013 0.000001529 5 6 -0.000235828 0.000435456 -0.000000226 6 6 -0.000010462 -0.000209033 -0.000191884 7 1 -0.000143006 0.000010245 -0.000041959 8 1 -0.000131371 -0.000008483 -0.000039093 9 1 0.000133252 -0.000014354 -0.000078789 10 1 -0.000030865 -0.000121617 0.000093956 11 1 -0.000026302 0.000121007 0.000090545 12 1 0.000098019 0.000022344 -0.000098022 13 1 -0.000111605 -0.000011187 0.000084511 14 1 -0.000103253 0.000012997 0.000087691 15 6 0.002768397 0.001530555 -0.000497385 16 6 0.002443893 -0.001539975 -0.000584569 17 6 0.001611996 0.000050442 0.003258531 18 1 0.002256799 0.000018366 0.000286381 19 1 0.000702814 -0.000024640 0.000670377 20 8 -0.004806302 0.001888425 -0.001681423 21 8 -0.004559560 -0.001917219 -0.001664024 22 1 -0.000058842 0.000012092 -0.000070620 23 1 -0.000027402 -0.000026403 -0.000037821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806302 RMS 0.001181358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427047 RMS 0.000553136 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 0.00190 0.00287 0.00410 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09186 0.09356 Eigenvalues --- 0.09512 0.09998 0.10655 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18549 0.18960 Eigenvalues --- 0.22675 0.25202 0.25516 0.25889 0.28336 Eigenvalues --- 0.28656 0.29879 0.30408 0.31509 0.31779 Eigenvalues --- 0.31910 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36917 0.38791 0.39041 Eigenvalues --- 0.41433 0.41519 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 0.56200 0.56175 -0.17497 0.17486 -0.15537 D73 R17 D11 D5 D17 1 0.15520 -0.12353 0.11775 -0.11774 -0.11198 RFO step: Lambda0=9.592548750D-06 Lambda=-1.69290291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529538 RMS(Int)= 0.00370354 Iteration 2 RMS(Cart)= 0.00445041 RMS(Int)= 0.00122961 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00122959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 0.00053 0.00000 0.00266 0.00231 2.66795 R2 2.61251 0.00039 0.00000 0.00066 0.00049 2.61299 R3 2.05380 0.00002 0.00000 0.00048 0.00048 2.05429 R4 2.61201 0.00046 0.00000 0.00111 0.00095 2.61296 R5 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R6 2.86279 -0.00019 0.00000 -0.00103 -0.00075 2.86204 R7 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 R8 4.34378 -0.00020 0.00000 0.00956 0.00944 4.35322 R9 2.94584 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R10 2.07579 -0.00012 0.00000 -0.00033 -0.00033 2.07546 R11 2.07641 -0.00009 0.00000 -0.00012 -0.00012 2.07629 R12 2.86311 -0.00022 0.00000 -0.00134 -0.00105 2.86206 R13 2.07576 -0.00012 0.00000 -0.00033 -0.00033 2.07543 R14 2.07633 -0.00008 0.00000 -0.00004 -0.00004 2.07629 R15 2.05792 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R16 4.33565 -0.00021 0.00000 0.01602 0.01591 4.35156 R17 2.61337 0.00203 0.00000 0.00145 0.00125 2.61462 R18 2.63266 0.00243 0.00000 0.00153 0.00158 2.63424 R19 2.04422 0.00004 0.00000 -0.00073 -0.00073 2.04349 R20 2.63384 0.00229 0.00000 0.00034 0.00042 2.63427 R21 2.04440 0.00004 0.00000 -0.00088 -0.00088 2.04352 R22 2.09380 -0.00179 0.00000 -0.00757 -0.00757 2.08623 R23 2.06339 0.00031 0.00000 0.00360 0.00360 2.06700 R24 2.68238 -0.00048 0.00000 0.00254 0.00237 2.68475 R25 2.68184 -0.00040 0.00000 0.00314 0.00301 2.68485 A1 2.06902 0.00002 0.00000 -0.00018 0.00003 2.06905 A2 2.09024 0.00000 0.00000 -0.00001 -0.00014 2.09009 A3 2.09685 -0.00002 0.00000 -0.00014 -0.00023 2.09662 A4 2.06954 -0.00001 0.00000 -0.00060 -0.00040 2.06915 A5 2.09010 0.00001 0.00000 0.00014 0.00000 2.09010 A6 2.09665 -0.00001 0.00000 -0.00001 -0.00011 2.09654 A7 2.10777 -0.00026 0.00000 -0.00159 -0.00169 2.10608 A8 2.07574 0.00012 0.00000 0.00214 0.00190 2.07764 A9 1.69338 0.00019 0.00000 0.00501 0.00528 1.69866 A10 2.02442 0.00012 0.00000 -0.00132 -0.00096 2.02346 A11 1.64537 -0.00013 0.00000 -0.00230 -0.00271 1.64266 A12 1.73723 -0.00005 0.00000 -0.00111 -0.00102 1.73620 A13 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A14 1.92233 -0.00004 0.00000 0.00044 0.00047 1.92280 A15 1.88682 -0.00014 0.00000 -0.00120 -0.00117 1.88566 A16 1.93714 -0.00009 0.00000 -0.00059 -0.00050 1.93664 A17 1.90574 -0.00007 0.00000 -0.00018 -0.00021 1.90553 A18 1.83792 0.00008 0.00000 0.00031 0.00030 1.83822 A19 1.96849 0.00026 0.00000 0.00116 0.00106 1.96955 A20 1.93702 -0.00010 0.00000 -0.00051 -0.00042 1.93660 A21 1.90589 -0.00008 0.00000 -0.00034 -0.00037 1.90552 A22 1.92233 -0.00004 0.00000 0.00057 0.00060 1.92294 A23 1.88657 -0.00015 0.00000 -0.00115 -0.00112 1.88545 A24 1.83817 0.00009 0.00000 0.00016 0.00015 1.83832 A25 2.10689 -0.00025 0.00000 -0.00107 -0.00117 2.10572 A26 2.07547 0.00012 0.00000 0.00237 0.00213 2.07759 A27 1.69522 0.00019 0.00000 0.00358 0.00386 1.69908 A28 2.02411 0.00012 0.00000 -0.00099 -0.00063 2.02349 A29 1.64694 -0.00013 0.00000 -0.00318 -0.00360 1.64334 A30 1.73731 -0.00007 0.00000 -0.00141 -0.00132 1.73598 A31 1.86797 -0.00011 0.00000 0.00000 0.00009 1.86805 A32 1.77661 0.00027 0.00000 0.00984 0.01120 1.78781 A33 1.54222 0.00031 0.00000 0.00359 0.00339 1.54562 A34 1.89337 -0.00010 0.00000 0.01039 0.00813 1.90151 A35 2.22454 -0.00022 0.00000 -0.00391 -0.00341 2.22114 A36 2.04425 0.00009 0.00000 -0.01405 -0.01287 2.03138 A37 1.87005 -0.00012 0.00000 -0.00174 -0.00166 1.86838 A38 1.77708 0.00022 0.00000 0.00891 0.01030 1.78739 A39 1.54497 0.00030 0.00000 0.00146 0.00125 1.54621 A40 1.89274 -0.00006 0.00000 0.01101 0.00880 1.90154 A41 2.22307 -0.00021 0.00000 -0.00272 -0.00220 2.22086 A42 2.04348 0.00007 0.00000 -0.01336 -0.01218 2.03130 A43 1.92926 0.00120 0.00000 0.00283 0.00267 1.93193 A44 1.92826 -0.00165 0.00000 -0.01562 -0.01396 1.91430 A45 1.92827 -0.00163 0.00000 -0.01553 -0.01387 1.91439 A46 1.91373 -0.00011 0.00000 -0.00073 0.00088 1.91461 A47 1.91433 -0.00014 0.00000 -0.00144 0.00017 1.91449 A48 1.84837 0.00236 0.00000 0.03153 0.02483 1.87319 A49 1.81904 -0.00056 0.00000 0.03776 0.02936 1.84840 A50 1.81942 -0.00055 0.00000 0.03724 0.02894 1.84836 D1 -0.00086 0.00001 0.00000 0.00092 0.00092 0.00006 D2 2.89407 -0.00001 0.00000 -0.00124 -0.00137 2.89270 D3 -2.89500 0.00002 0.00000 0.00237 0.00250 -2.89250 D4 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00014 D5 0.58066 -0.00011 0.00000 -0.00019 -0.00017 0.58049 D6 -2.98807 -0.00009 0.00000 0.00041 0.00057 -2.98751 D7 -1.15435 -0.00002 0.00000 0.00159 0.00195 -1.15240 D8 -2.80935 -0.00012 0.00000 -0.00163 -0.00174 -2.81109 D9 -0.09490 -0.00010 0.00000 -0.00103 -0.00101 -0.09590 D10 1.73883 -0.00003 0.00000 0.00015 0.00038 1.73921 D11 -0.57816 0.00009 0.00000 -0.00165 -0.00167 -0.57984 D12 2.98662 0.00009 0.00000 0.00071 0.00056 2.98718 D13 1.15404 0.00000 0.00000 -0.00161 -0.00198 1.15206 D14 2.81105 0.00011 0.00000 0.00049 0.00060 2.81165 D15 0.09265 0.00011 0.00000 0.00286 0.00284 0.09549 D16 -1.73994 0.00002 0.00000 0.00054 0.00030 -1.73964 D17 0.54661 -0.00003 0.00000 0.00210 0.00203 0.54864 D18 2.72138 0.00000 0.00000 0.00249 0.00248 2.72386 D19 -1.56226 0.00000 0.00000 0.00243 0.00244 -1.55982 D20 -3.00635 -0.00002 0.00000 0.00061 0.00053 -3.00582 D21 -0.83158 0.00001 0.00000 0.00100 0.00098 -0.83060 D22 1.16796 0.00001 0.00000 0.00094 0.00094 1.16890 D23 -1.21247 -0.00012 0.00000 -0.00207 -0.00220 -1.21467 D24 0.96230 -0.00009 0.00000 -0.00169 -0.00175 0.96055 D25 2.96184 -0.00009 0.00000 -0.00174 -0.00179 2.96005 D26 -0.99860 0.00006 0.00000 0.00162 0.00200 -0.99660 D27 0.98658 0.00002 0.00000 0.01731 0.01590 1.00247 D28 3.03538 0.00020 0.00000 0.00445 0.00436 3.03974 D29 1.12614 -0.00020 0.00000 0.00037 0.00061 1.12675 D30 3.11132 -0.00024 0.00000 0.01607 0.01451 3.12583 D31 -1.12306 -0.00006 0.00000 0.00321 0.00297 -1.12009 D32 -3.11034 -0.00011 0.00000 -0.00170 -0.00116 -3.11150 D33 -1.12516 -0.00015 0.00000 0.01399 0.01274 -1.11242 D34 0.92365 0.00003 0.00000 0.00114 0.00120 0.92484 D35 0.00241 0.00000 0.00000 -0.00098 -0.00098 0.00143 D36 2.16895 0.00006 0.00000 0.00026 0.00029 2.16923 D37 -2.09541 0.00007 0.00000 -0.00004 0.00000 -2.09541 D38 -2.16424 -0.00006 0.00000 -0.00195 -0.00198 -2.16622 D39 0.00230 0.00000 0.00000 -0.00071 -0.00071 0.00159 D40 2.02113 0.00001 0.00000 -0.00101 -0.00099 2.02013 D41 2.10045 -0.00007 0.00000 -0.00189 -0.00193 2.09852 D42 -2.01619 0.00000 0.00000 -0.00065 -0.00067 -2.01686 D43 0.00263 0.00000 0.00000 -0.00095 -0.00095 0.00168 D44 -0.55087 0.00003 0.00000 -0.00011 -0.00004 -0.55090 D45 3.00592 0.00001 0.00000 -0.00149 -0.00140 3.00452 D46 1.21120 0.00013 0.00000 0.00193 0.00206 1.21326 D47 -2.72546 0.00000 0.00000 -0.00074 -0.00073 -2.72619 D48 0.83132 -0.00002 0.00000 -0.00212 -0.00210 0.82922 D49 -0.96340 0.00010 0.00000 0.00130 0.00137 -0.96203 D50 1.55802 0.00000 0.00000 -0.00060 -0.00060 1.55741 D51 -1.16838 -0.00002 0.00000 -0.00197 -0.00197 -1.17035 D52 -2.96311 0.00010 0.00000 0.00145 0.00150 -2.96161 D53 0.99696 -0.00005 0.00000 -0.00075 -0.00113 0.99583 D54 -0.98848 -0.00003 0.00000 -0.01614 -0.01475 -1.00322 D55 -3.03714 -0.00019 0.00000 -0.00348 -0.00338 -3.04051 D56 -1.12749 0.00020 0.00000 0.00036 0.00013 -1.12736 D57 -3.11292 0.00022 0.00000 -0.01503 -0.01349 -3.12641 D58 1.12160 0.00006 0.00000 -0.00237 -0.00212 1.11948 D59 3.10893 0.00011 0.00000 0.00235 0.00181 3.11074 D60 1.12349 0.00013 0.00000 -0.01304 -0.01180 1.11169 D61 -0.92517 -0.00003 0.00000 -0.00038 -0.00043 -0.92560 D62 0.00096 0.00000 0.00000 -0.00049 -0.00049 0.00047 D63 1.90686 0.00017 0.00000 0.01377 0.01448 1.92133 D64 -1.77286 -0.00020 0.00000 0.00030 0.00027 -1.77259 D65 -1.90373 -0.00021 0.00000 -0.01630 -0.01699 -1.92072 D66 0.00217 -0.00004 0.00000 -0.00204 -0.00202 0.00015 D67 2.60564 -0.00041 0.00000 -0.01551 -0.01623 2.58941 D68 1.77003 0.00022 0.00000 0.00251 0.00255 1.77257 D69 -2.60726 0.00040 0.00000 0.01677 0.01752 -2.58974 D70 -0.00379 0.00003 0.00000 0.00330 0.00331 -0.00048 D71 -2.27633 0.00140 0.00000 0.11858 0.11944 -2.15689 D72 -0.31014 0.00137 0.00000 0.12679 0.12773 -0.18240 D73 2.36183 0.00088 0.00000 0.11272 0.11297 2.47480 D74 2.27530 -0.00137 0.00000 -0.11763 -0.11847 2.15683 D75 0.30680 -0.00131 0.00000 -0.12374 -0.12465 0.18216 D76 -2.35964 -0.00089 0.00000 -0.11457 -0.11477 -2.47441 D77 -1.58943 0.00000 0.00000 -0.19672 -0.19569 -1.78513 D78 2.56314 -0.00034 0.00000 -0.18954 -0.19054 2.37261 D79 0.49897 -0.00144 0.00000 -0.20508 -0.20538 0.29359 D80 1.59069 -0.00005 0.00000 0.19550 0.19447 1.78516 D81 -2.56148 0.00029 0.00000 0.18790 0.18890 -2.37258 D82 -0.49771 0.00141 0.00000 0.20392 0.20421 -0.29350 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.360914 0.001800 NO RMS Displacement 0.055222 0.001200 NO Predicted change in Energy=-1.113679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786693 -0.705791 1.529980 2 6 0 0.787235 0.706028 1.530044 3 6 0 1.109611 1.366865 0.359027 4 6 0 2.115669 0.778559 -0.608201 5 6 0 2.115908 -0.778903 -0.607485 6 6 0 1.108653 -1.366661 0.358848 7 1 0 0.319574 -1.245136 2.350134 8 1 0 0.320647 1.245662 2.350312 9 1 0 0.972743 2.445826 0.306109 10 1 0 1.943044 1.170966 -1.619364 11 1 0 1.945013 -1.172246 -1.618563 12 1 0 0.971258 -2.445551 0.305872 13 1 0 3.113345 1.139796 -0.322983 14 1 0 3.113219 -1.139559 -0.320256 15 6 0 -0.717107 0.691999 -0.871560 16 6 0 -0.716856 -0.691598 -0.871780 17 6 0 -2.580893 -0.000273 0.174449 18 1 0 -3.468224 -0.000168 -0.482384 19 1 0 -2.879054 -0.000617 1.226835 20 8 0 -1.784345 1.144328 -0.097236 21 8 0 -1.784047 -1.144605 -0.097761 22 1 0 -0.388873 1.346907 -1.666991 23 1 0 -0.388693 -1.345907 -1.667758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411819 0.000000 3 C 2.402355 1.382720 0.000000 4 C 2.922549 2.518351 1.514525 0.000000 5 C 2.518117 2.922229 2.559511 1.557461 0.000000 6 C 1.382736 2.402301 2.733526 2.559538 1.514537 7 H 1.087081 2.167555 3.378049 4.009120 3.491661 8 H 2.167559 1.087083 2.145314 3.491861 4.008789 9 H 3.386025 2.135258 1.088894 2.218563 3.541236 10 H 3.844182 3.386862 2.155694 1.098287 2.203581 11 H 3.387124 3.844748 3.325032 2.203541 1.098273 12 H 2.135245 3.385988 3.815296 3.541199 2.218594 13 H 3.500425 3.005437 2.128766 1.098726 2.181107 14 H 3.004039 3.498572 3.279943 2.181099 1.098728 15 C 3.159530 2.833892 2.303625 2.846309 3.203008 16 C 2.833605 3.159812 3.014654 3.202192 2.846406 17 C 3.698089 3.698755 3.939919 4.824605 4.824689 18 H 4.759394 4.759990 4.851116 5.639336 5.639557 19 H 3.745247 3.746059 4.304945 5.377893 5.377742 20 O 3.561041 3.074601 2.938143 3.950314 4.378486 21 O 3.074217 3.561753 3.858678 4.378001 3.950089 22 H 3.976953 3.466265 2.520040 2.777911 3.451890 23 H 3.466528 3.977334 3.702959 3.450775 2.778255 6 7 8 9 10 6 C 0.000000 7 H 2.145375 0.000000 8 H 3.378035 2.490799 0.000000 9 H 3.815274 4.269411 2.458534 0.000000 10 H 3.324016 4.922410 4.289065 2.504835 0.000000 11 H 2.155795 4.289280 4.923090 4.211901 2.343213 12 H 1.088892 2.458597 4.269437 4.891377 4.210712 13 H 3.281160 4.542974 3.867412 2.585276 1.746763 14 H 2.128625 3.866081 4.540889 4.222435 2.897502 15 C 3.014197 3.899553 3.429859 2.705256 2.804465 16 C 2.302746 3.429479 3.900163 3.753078 3.332131 17 C 3.938753 3.833536 3.834797 4.316140 5.005554 18 H 4.850029 4.890861 4.892014 5.130964 5.652088 19 H 4.303637 3.611350 3.612963 4.655014 5.720672 20 O 3.857786 4.015673 3.229822 3.075405 4.026290 21 O 2.936923 3.229167 4.016986 4.544689 4.644174 22 H 3.702710 4.832999 4.080734 2.637185 2.339030 23 H 2.519843 4.081085 4.833662 4.486302 3.431326 11 12 13 14 15 11 H 0.000000 12 H 2.504586 0.000000 13 H 2.896389 4.223589 0.000000 14 H 1.746819 2.585662 2.279356 0.000000 15 C 3.334712 3.752485 3.895360 4.281348 0.000000 16 C 2.806110 2.704246 4.280844 3.895423 1.383597 17 C 5.007219 4.314445 5.828512 5.828003 2.246569 18 H 5.654007 5.129352 6.681465 6.681309 2.863424 19 H 5.721943 4.653040 6.293753 6.292696 3.091439 20 O 4.646403 4.543465 4.902892 5.408513 1.393978 21 O 4.027343 3.073612 5.408666 4.902321 2.260583 22 H 3.434458 4.486076 3.756965 4.501206 1.081366 23 H 2.340676 2.637025 4.500158 3.757889 2.212430 16 17 18 19 20 16 C 0.000000 17 C 2.246589 0.000000 18 H 2.863517 1.103986 0.000000 19 H 3.091398 1.093809 1.807914 0.000000 20 O 2.260547 1.420708 2.072114 2.064570 0.000000 21 O 1.393993 1.420759 2.072226 2.064535 2.288932 22 H 2.212563 3.163976 3.563749 4.048586 2.110097 23 H 1.081384 3.163890 3.563655 4.048503 3.258167 21 22 23 21 O 0.000000 22 H 3.258316 0.000000 23 H 2.110077 2.692814 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 -0.816950 0.705535 1.467219 2 6 0 -0.817630 -0.706284 1.466955 3 6 0 -1.105491 -1.366832 0.286817 4 6 0 -2.082610 -0.778211 -0.709451 5 6 0 -2.082719 0.779250 -0.708399 6 6 0 -1.104264 1.366694 0.287270 7 1 0 -0.374102 1.244653 2.300875 8 1 0 -0.375421 -1.246145 2.300471 9 1 0 -0.967230 -2.445796 0.237709 10 1 0 -1.880359 -1.170417 -1.715186 11 1 0 -1.882124 1.172795 -1.713926 12 1 0 -0.965266 2.445581 0.238596 13 1 0 -3.088278 -1.139408 -0.453778 14 1 0 -3.088012 1.139946 -0.450546 15 6 0 0.756695 -0.691886 -0.889364 16 6 0 0.756584 0.691710 -0.889286 17 6 0 2.588978 -0.000035 0.211160 18 1 0 3.495242 -0.000089 -0.419292 19 1 0 2.856059 0.000049 1.271860 20 8 0 1.800654 -1.144494 -0.084087 21 8 0 1.800593 1.144438 -0.084116 22 1 0 0.451933 -1.346587 -1.694249 23 1 0 0.452036 1.346227 -1.694427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521720 0.9973240 0.9260035 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 648.8390566892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000521 -0.001340 -0.000203 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) = -500.490577259 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065393 0.000088921 -0.000105098 2 6 -0.000053218 -0.000085013 -0.000116858 3 6 -0.000046316 -0.000091396 0.000102411 4 6 0.000032615 0.000070808 -0.000003828 5 6 0.000034235 -0.000069220 -0.000004528 6 6 -0.000027241 0.000084439 0.000106174 7 1 0.000011853 0.000005730 0.000011716 8 1 0.000012595 -0.000005497 0.000012721 9 1 -0.000030183 0.000007140 0.000047097 10 1 0.000000256 0.000018740 -0.000018495 11 1 -0.000005358 -0.000019201 -0.000018281 12 1 -0.000031639 -0.000007403 0.000043498 13 1 0.000008144 0.000006206 -0.000019824 14 1 0.000008536 -0.000006389 -0.000025922 15 6 -0.000896390 -0.000325341 0.000336033 16 6 -0.000859993 0.000323111 0.000315886 17 6 0.000270327 -0.000025768 -0.001213529 18 1 -0.000595359 -0.000006766 0.000268649 19 1 0.000222418 0.000006813 -0.000128085 20 8 0.000957309 -0.000118115 0.000150786 21 8 0.000905707 0.000150008 0.000149060 22 1 0.000069230 0.000008133 0.000052393 23 1 0.000077867 -0.000009942 0.000058025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213529 RMS 0.000293627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916520 RMS 0.000148329 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 0.00410 0.00435 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09437 Eigenvalues --- 0.09532 0.10113 0.10657 0.10959 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25512 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31963 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35973 0.36064 0.37266 0.38793 0.39083 Eigenvalues --- 0.41527 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D67 D69 D76 1 -0.56202 -0.56175 -0.17446 0.17446 0.15638 D73 R17 D5 D11 D44 1 -0.15630 0.12390 0.11766 -0.11762 -0.11196 RFO step: Lambda0=5.419360120D-07 Lambda=-1.92463189D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197520 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 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 2.61299 -0.00010 0.00000 -0.00004 -0.00004 2.61295 R3 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R4 2.61296 -0.00011 0.00000 0.00024 0.00024 2.61320 R5 2.05429 0.00000 0.00000 0.00001 0.00001 2.05429 R6 2.86204 0.00002 0.00000 0.00032 0.00032 2.86236 R7 2.05771 0.00001 0.00000 0.00006 0.00006 2.05778 R8 4.35322 -0.00004 0.00000 -0.00622 -0.00622 4.34700 R9 2.94318 0.00002 0.00000 0.00036 0.00036 2.94353 R10 2.07546 0.00002 0.00000 0.00006 0.00006 2.07552 R11 2.07629 0.00000 0.00000 -0.00003 -0.00003 2.07627 R12 2.86206 0.00002 0.00000 0.00010 0.00010 2.86216 R13 2.07543 0.00002 0.00000 0.00013 0.00013 2.07556 R14 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R15 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R16 4.35156 -0.00004 0.00000 -0.00016 -0.00016 4.35140 R17 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R18 2.63424 -0.00092 0.00000 -0.00239 -0.00239 2.63185 R19 2.04349 -0.00001 0.00000 0.00009 0.00009 2.04357 R20 2.63427 -0.00089 0.00000 -0.00304 -0.00304 2.63122 R21 2.04352 -0.00001 0.00000 -0.00005 -0.00005 2.04347 R22 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R23 2.06700 -0.00019 0.00000 -0.00043 -0.00043 2.06657 R24 2.68475 -0.00013 0.00000 -0.00036 -0.00036 2.68439 R25 2.68485 -0.00016 0.00000 -0.00023 -0.00023 2.68462 A1 2.06905 0.00000 0.00000 0.00001 0.00001 2.06906 A2 2.09009 -0.00001 0.00000 0.00017 0.00017 2.09026 A3 2.09662 0.00001 0.00000 0.00008 0.00008 2.09670 A4 2.06915 0.00001 0.00000 -0.00039 -0.00039 2.06876 A5 2.09010 -0.00001 0.00000 0.00024 0.00024 2.09034 A6 2.09654 0.00001 0.00000 0.00031 0.00031 2.09685 A7 2.10608 0.00005 0.00000 -0.00048 -0.00049 2.10559 A8 2.07764 -0.00002 0.00000 -0.00063 -0.00063 2.07701 A9 1.69866 -0.00006 0.00000 0.00094 0.00094 1.69960 A10 2.02346 -0.00002 0.00000 0.00016 0.00016 2.02361 A11 1.64266 0.00004 0.00000 0.00161 0.00161 1.64427 A12 1.73620 0.00001 0.00000 -0.00024 -0.00024 1.73596 A13 1.96953 -0.00005 0.00000 -0.00036 -0.00036 1.96917 A14 1.92280 0.00001 0.00000 0.00005 0.00005 1.92285 A15 1.88566 0.00003 0.00000 0.00013 0.00013 1.88579 A16 1.93664 0.00002 0.00000 0.00004 0.00004 1.93668 A17 1.90553 0.00001 0.00000 0.00006 0.00006 1.90559 A18 1.83822 -0.00002 0.00000 0.00011 0.00011 1.83833 A19 1.96955 -0.00005 0.00000 -0.00040 -0.00040 1.96914 A20 1.93660 0.00002 0.00000 0.00017 0.00017 1.93677 A21 1.90552 0.00001 0.00000 0.00000 0.00000 1.90552 A22 1.92294 0.00001 0.00000 -0.00017 -0.00017 1.92277 A23 1.88545 0.00003 0.00000 0.00062 0.00062 1.88607 A24 1.83832 -0.00002 0.00000 -0.00018 -0.00018 1.83814 A25 2.10572 0.00005 0.00000 0.00055 0.00055 2.10627 A26 2.07759 -0.00002 0.00000 -0.00047 -0.00047 2.07712 A27 1.69908 -0.00006 0.00000 -0.00056 -0.00056 1.69853 A28 2.02349 -0.00002 0.00000 0.00024 0.00024 2.02373 A29 1.64334 0.00004 0.00000 -0.00017 -0.00017 1.64317 A30 1.73598 0.00001 0.00000 0.00000 0.00000 1.73598 A31 1.86805 0.00001 0.00000 0.00082 0.00082 1.86887 A32 1.78781 -0.00024 0.00000 -0.00153 -0.00153 1.78628 A33 1.54562 0.00000 0.00000 0.00057 0.00057 1.54619 A34 1.90151 0.00014 0.00000 0.00021 0.00021 1.90171 A35 2.22114 0.00001 0.00000 -0.00078 -0.00078 2.22036 A36 2.03138 -0.00005 0.00000 0.00055 0.00055 2.03193 A37 1.86838 0.00001 0.00000 -0.00063 -0.00063 1.86775 A38 1.78739 -0.00023 0.00000 -0.00122 -0.00122 1.78616 A39 1.54621 0.00000 0.00000 -0.00165 -0.00164 1.54457 A40 1.90154 0.00013 0.00000 0.00048 0.00048 1.90202 A41 2.22086 0.00001 0.00000 0.00035 0.00035 2.22121 A42 2.03130 -0.00004 0.00000 0.00107 0.00107 2.03237 A43 1.93193 -0.00020 0.00000 -0.00228 -0.00228 1.92966 A44 1.91430 0.00037 0.00000 0.00374 0.00373 1.91803 A45 1.91439 0.00036 0.00000 0.00366 0.00365 1.91804 A46 1.91461 -0.00027 0.00000 -0.00243 -0.00243 1.91218 A47 1.91449 -0.00026 0.00000 -0.00262 -0.00263 1.91187 A48 1.87319 0.00002 0.00000 0.00002 0.00001 1.87320 A49 1.84840 -0.00020 0.00000 -0.00069 -0.00069 1.84771 A50 1.84836 -0.00020 0.00000 -0.00076 -0.00076 1.84760 D1 0.00006 0.00000 0.00000 0.00026 0.00026 0.00032 D2 2.89270 0.00001 0.00000 0.00103 0.00103 2.89373 D3 -2.89250 -0.00001 0.00000 -0.00090 -0.00090 -2.89340 D4 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D5 0.58049 0.00000 0.00000 0.00004 0.00004 0.58053 D6 -2.98751 0.00001 0.00000 0.00094 0.00094 -2.98656 D7 -1.15240 -0.00002 0.00000 0.00047 0.00047 -1.15193 D8 -2.81109 0.00001 0.00000 0.00122 0.00122 -2.80987 D9 -0.09590 0.00002 0.00000 0.00212 0.00212 -0.09378 D10 1.73921 -0.00001 0.00000 0.00165 0.00165 1.74085 D11 -0.57984 0.00000 0.00000 -0.00225 -0.00225 -0.58208 D12 2.98718 -0.00001 0.00000 0.00025 0.00025 2.98744 D13 1.15206 0.00003 0.00000 0.00014 0.00014 1.15220 D14 2.81165 -0.00001 0.00000 -0.00300 -0.00300 2.80865 D15 0.09549 -0.00002 0.00000 -0.00050 -0.00050 0.09498 D16 -1.73964 0.00002 0.00000 -0.00062 -0.00062 -1.74026 D17 0.54864 -0.00001 0.00000 0.00393 0.00393 0.55257 D18 2.72386 -0.00002 0.00000 0.00376 0.00376 2.72762 D19 -1.55982 -0.00002 0.00000 0.00399 0.00399 -1.55583 D20 -3.00582 0.00000 0.00000 0.00133 0.00133 -3.00449 D21 -0.83060 -0.00001 0.00000 0.00116 0.00116 -0.82944 D22 1.16890 -0.00001 0.00000 0.00139 0.00139 1.17029 D23 -1.21467 0.00002 0.00000 0.00192 0.00192 -1.21275 D24 0.96055 0.00002 0.00000 0.00175 0.00175 0.96230 D25 2.96005 0.00002 0.00000 0.00198 0.00198 2.96203 D26 -0.99660 -0.00002 0.00000 0.00101 0.00101 -0.99559 D27 1.00247 0.00004 0.00000 0.00089 0.00089 1.00336 D28 3.03974 -0.00003 0.00000 0.00146 0.00146 3.04120 D29 1.12675 0.00003 0.00000 0.00099 0.00099 1.12774 D30 3.12583 0.00009 0.00000 0.00086 0.00086 3.12669 D31 -1.12009 0.00002 0.00000 0.00143 0.00143 -1.11866 D32 -3.11150 0.00002 0.00000 0.00147 0.00147 -3.11002 D33 -1.11242 0.00008 0.00000 0.00135 0.00135 -1.11107 D34 0.92484 0.00001 0.00000 0.00192 0.00192 0.92676 D35 0.00143 0.00000 0.00000 -0.00354 -0.00354 -0.00211 D36 2.16923 -0.00001 0.00000 -0.00394 -0.00394 2.16530 D37 -2.09541 -0.00001 0.00000 -0.00406 -0.00406 -2.09947 D38 -2.16622 0.00001 0.00000 -0.00337 -0.00337 -2.16959 D39 0.00159 0.00000 0.00000 -0.00377 -0.00377 -0.00218 D40 2.02013 0.00000 0.00000 -0.00389 -0.00389 2.01624 D41 2.09852 0.00001 0.00000 -0.00356 -0.00356 2.09496 D42 -2.01686 0.00000 0.00000 -0.00396 -0.00396 -2.02082 D43 0.00168 0.00000 0.00000 -0.00408 -0.00408 -0.00240 D44 -0.55090 0.00002 0.00000 0.00186 0.00186 -0.54904 D45 3.00452 0.00000 0.00000 0.00116 0.00116 3.00567 D46 1.21326 -0.00002 0.00000 0.00120 0.00120 1.21446 D47 -2.72619 0.00002 0.00000 0.00207 0.00207 -2.72412 D48 0.82922 0.00001 0.00000 0.00137 0.00137 0.83059 D49 -0.96203 -0.00002 0.00000 0.00141 0.00141 -0.96062 D50 1.55741 0.00002 0.00000 0.00203 0.00203 1.55944 D51 -1.17035 0.00001 0.00000 0.00132 0.00132 -1.16903 D52 -2.96161 -0.00002 0.00000 0.00137 0.00137 -2.96024 D53 0.99583 0.00002 0.00000 0.00119 0.00119 0.99702 D54 -1.00322 -0.00003 0.00000 0.00143 0.00143 -1.00179 D55 -3.04051 0.00003 0.00000 0.00082 0.00082 -3.03970 D56 -1.12736 -0.00004 0.00000 0.00076 0.00076 -1.12661 D57 -3.12641 -0.00008 0.00000 0.00099 0.00099 -3.12542 D58 1.11948 -0.00002 0.00000 0.00038 0.00038 1.11986 D59 3.11074 -0.00002 0.00000 0.00055 0.00055 3.11129 D60 1.11169 -0.00007 0.00000 0.00079 0.00079 1.11247 D61 -0.92560 -0.00001 0.00000 0.00017 0.00017 -0.92543 D62 0.00047 0.00000 0.00000 -0.00130 -0.00130 -0.00083 D63 1.92133 -0.00020 0.00000 -0.00278 -0.00278 1.91855 D64 -1.77259 -0.00001 0.00000 0.00127 0.00127 -1.77132 D65 -1.92072 0.00021 0.00000 -0.00002 -0.00002 -1.92074 D66 0.00015 0.00000 0.00000 -0.00151 -0.00151 -0.00136 D67 2.58941 0.00019 0.00000 0.00255 0.00255 2.59196 D68 1.77257 0.00002 0.00000 -0.00021 -0.00021 1.77237 D69 -2.58974 -0.00019 0.00000 -0.00169 -0.00169 -2.59144 D70 -0.00048 0.00000 0.00000 0.00236 0.00236 0.00188 D71 -2.15689 -0.00015 0.00000 -0.00038 -0.00038 -2.15727 D72 -0.18240 -0.00020 0.00000 -0.00010 -0.00010 -0.18250 D73 2.47480 -0.00002 0.00000 -0.00039 -0.00039 2.47440 D74 2.15683 0.00015 0.00000 0.00137 0.00137 2.15820 D75 0.18216 0.00019 0.00000 0.00246 0.00247 0.18462 D76 -2.47441 0.00001 0.00000 -0.00087 -0.00087 -2.47528 D77 -1.78513 -0.00033 0.00000 -0.00486 -0.00486 -1.78999 D78 2.37261 -0.00015 0.00000 -0.00287 -0.00287 2.36974 D79 0.29359 0.00031 0.00000 0.00162 0.00162 0.29521 D80 1.78516 0.00034 0.00000 0.00401 0.00401 1.78918 D81 -2.37258 0.00016 0.00000 0.00184 0.00184 -2.37075 D82 -0.29350 -0.00031 0.00000 -0.00252 -0.00252 -0.29602 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011484 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-9.352081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785642 -0.705882 1.529515 2 6 0 0.784898 0.705554 1.529376 3 6 0 1.106727 1.366108 0.357897 4 6 0 2.115584 0.778884 -0.607337 5 6 0 2.115377 -0.778765 -0.608133 6 6 0 1.108463 -1.366630 0.358575 7 1 0 0.319820 -1.245696 2.350115 8 1 0 0.318538 1.245107 2.349831 9 1 0 0.968975 2.444999 0.305151 10 1 0 1.945728 1.172376 -1.618583 11 1 0 1.943215 -1.171273 -1.619394 12 1 0 0.971045 -2.445563 0.305914 13 1 0 3.112522 1.139616 -0.318967 14 1 0 3.112952 -1.139983 -0.322512 15 6 0 -0.716313 0.691474 -0.872119 16 6 0 -0.717202 -0.691910 -0.871852 17 6 0 -2.578819 0.000758 0.173462 18 1 0 -3.470490 0.000344 -0.478308 19 1 0 -2.872977 0.001333 1.226737 20 8 0 -1.781882 1.144815 -0.098366 21 8 0 -1.781937 -1.143875 -0.096743 22 1 0 -0.387442 1.345187 -1.668332 23 1 0 -0.387904 -1.347055 -1.666639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411436 0.000000 3 C 2.401859 1.382847 0.000000 4 C 2.922227 2.518262 1.514695 0.000000 5 C 2.518540 2.922725 2.559506 1.557650 0.000000 6 C 1.382716 2.401961 2.732739 2.559397 1.514591 7 H 1.087094 2.167322 3.377821 4.008767 3.491888 8 H 2.167363 1.087086 2.145619 3.491644 4.009269 9 H 3.385370 2.135013 1.088928 2.218847 3.541325 10 H 3.845020 3.387491 2.155906 1.098319 2.203802 11 H 3.387063 3.844337 3.323807 2.203879 1.098341 12 H 2.134963 3.385417 3.814439 3.541335 2.218827 13 H 3.498159 3.003767 2.129004 1.098713 2.181307 14 H 3.005797 3.500761 3.281522 2.181266 1.098732 15 C 3.158532 2.832139 2.300336 2.845591 3.201525 16 C 2.832896 3.158338 3.012380 3.202792 2.846155 17 C 3.695649 3.694568 3.934647 4.822090 4.822243 18 H 4.758652 4.757777 4.849275 5.641542 5.641434 19 H 3.738626 3.737320 4.295991 5.371606 5.372055 20 O 3.559109 3.070969 2.932782 3.947556 4.375918 21 O 3.070671 3.557146 3.853711 4.375886 3.947643 22 H 3.976083 3.465378 2.517654 2.776967 3.449536 23 H 3.464638 3.975321 3.700530 3.450969 2.776654 6 7 8 9 10 6 C 0.000000 7 H 2.145417 0.000000 8 H 3.377907 2.490804 0.000000 9 H 3.814555 4.269017 2.458358 0.000000 10 H 3.325165 4.923537 4.289679 2.504869 0.000000 11 H 2.155768 4.289283 4.922725 4.210753 2.343651 12 H 1.088923 2.458157 4.269006 4.890562 4.212265 13 H 3.279723 4.540142 3.865224 2.586183 1.746850 14 H 2.129137 3.867259 4.542997 4.224061 2.896414 15 C 3.013338 3.899871 3.429051 2.702038 2.806232 16 C 2.302661 3.429747 3.899235 3.750830 3.335320 17 C 3.937013 3.833220 3.831405 4.310279 5.005562 18 H 4.851371 4.890710 4.889227 5.128255 5.657677 19 H 4.298476 3.607079 3.604730 4.645581 5.717264 20 O 3.856196 4.015813 3.227304 3.069287 4.025779 21 O 2.934510 3.227207 4.013098 4.539720 4.645052 22 H 3.701356 4.833302 4.080938 2.635164 2.340090 23 H 2.518131 4.079884 4.832224 4.484278 3.434484 11 12 13 14 15 11 H 0.000000 12 H 2.505142 0.000000 13 H 2.898033 4.222547 0.000000 14 H 1.746759 2.585966 2.279601 0.000000 15 C 3.331867 3.751792 3.894456 4.280137 0.000000 16 C 2.804715 2.704184 4.280999 3.895205 1.383384 17 C 5.003677 4.313185 5.825019 5.826108 2.244830 18 H 5.655349 5.130761 6.682767 6.683287 2.866747 19 H 5.715870 4.648841 6.285785 6.287616 3.087506 20 O 4.642644 4.542341 4.899376 5.406472 1.392713 21 O 4.024423 3.071716 5.405502 4.900095 2.259485 22 H 3.430295 4.484743 3.756700 4.498895 1.081412 23 H 2.338215 2.635227 4.500304 3.755735 2.212401 16 17 18 19 20 16 C 0.000000 17 C 2.244569 0.000000 18 H 2.866128 1.104483 0.000000 19 H 3.087399 1.093579 1.806710 0.000000 20 O 2.259509 1.420516 2.074986 2.062507 0.000000 21 O 1.392383 1.420639 2.075100 2.062394 2.288690 22 H 2.211986 3.162568 3.567905 4.045399 2.109362 23 H 1.081359 3.162702 3.567906 4.045412 3.257618 21 22 23 21 O 0.000000 22 H 3.257290 0.000000 23 H 2.109309 2.692243 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 -0.815770 0.706999 1.466414 2 6 0 -0.814532 -0.704436 1.467591 3 6 0 -1.101800 -1.366172 0.287824 4 6 0 -2.082256 -0.780201 -0.706985 5 6 0 -2.082567 0.777447 -0.709203 6 6 0 -1.104503 1.366565 0.285944 7 1 0 -0.374286 1.247731 2.299766 8 1 0 -0.372132 -1.243071 2.301804 9 1 0 -0.962193 -2.445059 0.240111 10 1 0 -1.882819 -1.174546 -1.712481 11 1 0 -1.881096 1.169102 -1.715368 12 1 0 -0.965981 2.445500 0.236327 13 1 0 -3.087062 -1.141043 -0.447506 14 1 0 -3.088179 1.138551 -0.453153 15 6 0 0.756132 -0.691973 -0.889074 16 6 0 0.756533 0.691410 -0.890050 17 6 0 2.587086 0.000386 0.209793 18 1 0 3.497401 0.000542 -0.415672 19 1 0 2.850374 0.000876 1.271205 20 8 0 1.798819 -1.144214 -0.084132 21 8 0 1.798033 1.144476 -0.084607 22 1 0 0.450869 -1.346531 -1.693947 23 1 0 0.450348 1.345712 -1.694710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528407 0.9986184 0.9271222 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 649.0800037834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000516 -0.000179 -0.000202 Ang= 0.07 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) = -500.490585854 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012983 -0.000013633 0.000018176 2 6 -0.000004512 0.000026235 -0.000022556 3 6 0.000020060 0.000001519 0.000034628 4 6 -0.000036385 0.000012189 -0.000009693 5 6 0.000005269 -0.000002012 -0.000010065 6 6 -0.000031723 -0.000024456 -0.000008291 7 1 -0.000015898 0.000001494 -0.000011235 8 1 -0.000024754 -0.000003620 -0.000014711 9 1 0.000000362 -0.000000014 0.000007747 10 1 -0.000003790 -0.000003786 -0.000000288 11 1 -0.000002494 0.000004934 0.000003012 12 1 0.000018847 -0.000003883 0.000018871 13 1 -0.000000619 0.000004677 -0.000002446 14 1 -0.000005688 -0.000005817 -0.000000211 15 6 0.000033971 -0.000028320 -0.000177091 16 6 0.000176676 0.000038150 -0.000112890 17 6 -0.000130760 -0.000016700 0.000118780 18 1 0.000017764 -0.000005609 -0.000029052 19 1 -0.000031314 0.000007444 0.000028040 20 8 0.000043305 -0.000044250 0.000098273 21 8 -0.000069259 0.000047660 0.000088804 22 1 0.000021477 -0.000005888 0.000000418 23 1 0.000006484 0.000013686 -0.000018218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177091 RMS 0.000046902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171986 RMS 0.000026501 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 -0.00128 0.00203 0.00407 0.00493 Eigenvalues --- 0.01344 0.01457 0.01499 0.01616 0.02302 Eigenvalues --- 0.02370 0.02529 0.02868 0.03205 0.03488 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05184 Eigenvalues --- 0.05189 0.05477 0.07157 0.07200 0.07503 Eigenvalues --- 0.07528 0.07947 0.08524 0.09156 0.09435 Eigenvalues --- 0.09613 0.10211 0.10658 0.10958 0.11806 Eigenvalues --- 0.11868 0.12630 0.14564 0.18600 0.18979 Eigenvalues --- 0.23122 0.25509 0.25801 0.25891 0.28658 Eigenvalues --- 0.29156 0.29884 0.30413 0.31511 0.31912 Eigenvalues --- 0.31965 0.32766 0.33986 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37666 0.38793 0.39178 Eigenvalues --- 0.41528 0.41586 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D76 1 -0.56401 -0.56343 0.17289 -0.17266 0.15624 D73 R17 D5 D11 D64 1 -0.15598 0.12278 0.11725 -0.11638 -0.11392 RFO step: Lambda0=9.468700442D-10 Lambda=-1.28269666D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06045564 RMS(Int)= 0.00225266 Iteration 2 RMS(Cart)= 0.00274054 RMS(Int)= 0.00063367 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00063367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00087 0.00133 2.66856 R2 2.61295 0.00000 0.00000 -0.00325 -0.00304 2.60991 R3 2.05431 0.00000 0.00000 -0.00016 -0.00016 2.05415 R4 2.61320 -0.00003 0.00000 0.00123 0.00147 2.61467 R5 2.05429 0.00000 0.00000 -0.00041 -0.00041 2.05389 R6 2.86236 -0.00001 0.00000 0.00166 0.00156 2.86392 R7 2.05778 0.00000 0.00000 -0.00018 -0.00018 2.05760 R8 4.34700 -0.00003 0.00000 -0.08544 -0.08544 4.26157 R9 2.94353 0.00003 0.00000 0.00151 0.00118 2.94471 R10 2.07552 0.00000 0.00000 -0.00181 -0.00181 2.07371 R11 2.07627 0.00000 0.00000 -0.00004 -0.00004 2.07623 R12 2.86216 0.00001 0.00000 -0.00266 -0.00280 2.85936 R13 2.07556 -0.00001 0.00000 0.00123 0.00123 2.07680 R14 2.07630 0.00000 0.00000 0.00001 0.00001 2.07632 R15 2.05777 0.00000 0.00000 0.00021 0.00021 2.05797 R16 4.35140 -0.00002 0.00000 0.06647 0.06638 4.41778 R17 2.61422 -0.00007 0.00000 -0.00307 -0.00353 2.61068 R18 2.63185 0.00010 0.00000 0.01947 0.01941 2.65125 R19 2.04357 0.00000 0.00000 0.00134 0.00134 2.04492 R20 2.63122 0.00017 0.00000 0.00366 0.00352 2.63474 R21 2.04347 0.00001 0.00000 -0.00130 -0.00130 2.04217 R22 2.08717 0.00000 0.00000 0.00093 0.00093 2.08810 R23 2.06657 0.00003 0.00000 0.00158 0.00158 2.06814 R24 2.68439 0.00005 0.00000 -0.00307 -0.00279 2.68159 R25 2.68462 0.00003 0.00000 0.00328 0.00351 2.68813 A1 2.06906 0.00000 0.00000 0.00607 0.00538 2.07444 A2 2.09026 0.00000 0.00000 -0.00108 -0.00069 2.08957 A3 2.09670 0.00000 0.00000 -0.00622 -0.00591 2.09079 A4 2.06876 0.00001 0.00000 -0.00562 -0.00628 2.06248 A5 2.09034 0.00000 0.00000 0.00078 0.00113 2.09146 A6 2.09685 -0.00001 0.00000 0.00347 0.00379 2.10064 A7 2.10559 0.00001 0.00000 -0.01833 -0.01988 2.08571 A8 2.07701 -0.00001 0.00000 -0.00266 -0.00261 2.07440 A9 1.69960 -0.00001 0.00000 0.01586 0.01636 1.71596 A10 2.02361 0.00001 0.00000 0.00365 0.00411 2.02773 A11 1.64427 -0.00001 0.00000 0.03472 0.03448 1.67875 A12 1.73596 0.00001 0.00000 -0.00924 -0.00913 1.72683 A13 1.96917 0.00000 0.00000 0.00152 -0.00216 1.96701 A14 1.92285 0.00000 0.00000 0.00620 0.00746 1.93031 A15 1.88579 0.00000 0.00000 -0.01067 -0.00966 1.87613 A16 1.93668 0.00000 0.00000 -0.00245 -0.00143 1.93525 A17 1.90559 0.00000 0.00000 -0.00020 0.00094 1.90653 A18 1.83833 0.00000 0.00000 0.00554 0.00499 1.84332 A19 1.96914 -0.00001 0.00000 -0.00176 -0.00531 1.96384 A20 1.93677 0.00000 0.00000 0.00169 0.00255 1.93932 A21 1.90552 0.00001 0.00000 0.00046 0.00169 1.90721 A22 1.92277 0.00000 0.00000 -0.00662 -0.00552 1.91724 A23 1.88607 0.00000 0.00000 0.01134 0.01245 1.89852 A24 1.83814 0.00000 0.00000 -0.00494 -0.00547 1.83267 A25 2.10627 0.00000 0.00000 0.02108 0.01931 2.12558 A26 2.07712 -0.00001 0.00000 -0.00242 -0.00238 2.07475 A27 1.69853 -0.00002 0.00000 -0.02776 -0.02719 1.67133 A28 2.02373 0.00001 0.00000 -0.00012 0.00043 2.02416 A29 1.64317 -0.00001 0.00000 -0.03017 -0.03047 1.61270 A30 1.73598 0.00002 0.00000 0.01417 0.01438 1.75037 A31 1.86887 0.00001 0.00000 0.01874 0.01753 1.88641 A32 1.78628 -0.00005 0.00000 -0.03382 -0.03317 1.75311 A33 1.54619 0.00001 0.00000 0.03495 0.03546 1.58165 A34 1.90171 -0.00002 0.00000 -0.00595 -0.00589 1.89582 A35 2.22036 0.00000 0.00000 -0.00760 -0.00835 2.21201 A36 2.03193 0.00003 0.00000 -0.00001 0.00033 2.03225 A37 1.86775 0.00001 0.00000 -0.01648 -0.01762 1.85013 A38 1.78616 -0.00002 0.00000 -0.00351 -0.00278 1.78338 A39 1.54457 0.00001 0.00000 -0.02590 -0.02520 1.51937 A40 1.90202 -0.00003 0.00000 -0.00198 -0.00239 1.89963 A41 2.22121 -0.00001 0.00000 0.01560 0.01503 2.23624 A42 2.03237 0.00004 0.00000 0.01241 0.01208 2.04445 A43 1.92966 0.00000 0.00000 0.00235 0.00234 1.93199 A44 1.91803 0.00001 0.00000 0.00046 0.00052 1.91856 A45 1.91804 0.00000 0.00000 -0.00076 -0.00074 1.91730 A46 1.91218 0.00004 0.00000 0.00716 0.00716 1.91934 A47 1.91187 0.00005 0.00000 0.00015 0.00022 1.91209 A48 1.87320 -0.00010 0.00000 -0.00967 -0.00986 1.86335 A49 1.84771 0.00008 0.00000 0.00359 0.00303 1.85074 A50 1.84760 0.00007 0.00000 0.00152 0.00072 1.84832 D1 0.00032 -0.00001 0.00000 -0.01429 -0.01435 -0.01403 D2 2.89373 -0.00001 0.00000 -0.01994 -0.01984 2.87389 D3 -2.89340 0.00001 0.00000 -0.00789 -0.00808 -2.90148 D4 0.00001 0.00000 0.00000 -0.01353 -0.01357 -0.01356 D5 0.58053 -0.00001 0.00000 -0.03371 -0.03448 0.54605 D6 -2.98656 0.00000 0.00000 0.01544 0.01507 -2.97149 D7 -1.15193 0.00001 0.00000 0.01452 0.01490 -1.13703 D8 -2.80987 -0.00002 0.00000 -0.03938 -0.04000 -2.84987 D9 -0.09378 -0.00001 0.00000 0.00976 0.00955 -0.08423 D10 1.74085 0.00000 0.00000 0.00885 0.00938 1.75024 D11 -0.58208 0.00002 0.00000 -0.02745 -0.02678 -0.60886 D12 2.98744 0.00000 0.00000 0.01737 0.01753 3.00497 D13 1.15220 0.00000 0.00000 0.01934 0.01909 1.17129 D14 2.80865 0.00002 0.00000 -0.02138 -0.02086 2.78779 D15 0.09498 0.00000 0.00000 0.02344 0.02345 0.11843 D16 -1.74026 0.00001 0.00000 0.02541 0.02501 -1.71525 D17 0.55257 -0.00002 0.00000 0.12192 0.12183 0.67440 D18 2.72762 -0.00001 0.00000 0.12457 0.12407 2.85170 D19 -1.55583 -0.00001 0.00000 0.12851 0.12854 -1.42729 D20 -3.00449 0.00000 0.00000 0.07714 0.07730 -2.92720 D21 -0.82944 0.00000 0.00000 0.07979 0.07954 -0.74990 D22 1.17029 0.00000 0.00000 0.08373 0.08401 1.25430 D23 -1.21275 0.00000 0.00000 0.08528 0.08582 -1.12693 D24 0.96230 0.00001 0.00000 0.08793 0.08807 1.05037 D25 2.96203 0.00001 0.00000 0.09187 0.09253 3.05456 D26 -0.99559 0.00000 0.00000 0.05420 0.05457 -0.94102 D27 1.00336 -0.00003 0.00000 0.03990 0.03988 1.04324 D28 3.04120 -0.00001 0.00000 0.04522 0.04497 3.08617 D29 1.12774 0.00001 0.00000 0.04496 0.04474 1.17248 D30 3.12669 -0.00003 0.00000 0.03067 0.03005 -3.12644 D31 -1.11866 0.00000 0.00000 0.03598 0.03514 -1.08351 D32 -3.11002 0.00001 0.00000 0.05497 0.05521 -3.05482 D33 -1.11107 -0.00002 0.00000 0.04068 0.04052 -1.07056 D34 0.92676 0.00001 0.00000 0.04600 0.04561 0.97237 D35 -0.00211 0.00000 0.00000 -0.15944 -0.15925 -0.16136 D36 2.16530 0.00000 0.00000 -0.16819 -0.16852 1.99678 D37 -2.09947 0.00001 0.00000 -0.17294 -0.17270 -2.27217 D38 -2.16959 0.00000 0.00000 -0.16687 -0.16636 -2.33595 D39 -0.00218 0.00000 0.00000 -0.17562 -0.17563 -0.17781 D40 2.01624 0.00000 0.00000 -0.18037 -0.17982 1.83642 D41 2.09496 0.00000 0.00000 -0.17207 -0.17216 1.92279 D42 -2.02082 0.00000 0.00000 -0.18082 -0.18143 -2.20226 D43 -0.00240 0.00000 0.00000 -0.18558 -0.18562 -0.18802 D44 -0.54904 0.00001 0.00000 0.12790 0.12787 -0.42117 D45 3.00567 0.00001 0.00000 0.08093 0.08049 3.08616 D46 1.21446 -0.00001 0.00000 0.08053 0.07983 1.29429 D47 -2.72412 0.00001 0.00000 0.13205 0.13259 -2.59153 D48 0.83059 0.00001 0.00000 0.08508 0.08521 0.91580 D49 -0.96062 -0.00001 0.00000 0.08467 0.08455 -0.87607 D50 1.55944 0.00001 0.00000 0.13514 0.13516 1.69461 D51 -1.16903 0.00001 0.00000 0.08817 0.08778 -1.08124 D52 -2.96024 -0.00001 0.00000 0.08776 0.08713 -2.87311 D53 0.99702 0.00000 0.00000 0.05817 0.05795 1.05497 D54 -1.00179 0.00004 0.00000 0.06817 0.06832 -0.93347 D55 -3.03970 0.00000 0.00000 0.06171 0.06176 -2.97794 D56 -1.12661 0.00000 0.00000 0.04710 0.04730 -1.07930 D57 -3.12542 0.00004 0.00000 0.05710 0.05768 -3.06774 D58 1.11986 0.00000 0.00000 0.05064 0.05111 1.17098 D59 3.11129 -0.00001 0.00000 0.05163 0.05150 -3.12040 D60 1.11247 0.00003 0.00000 0.06163 0.06188 1.17435 D61 -0.92543 -0.00001 0.00000 0.05517 0.05531 -0.87012 D62 -0.00083 0.00000 0.00000 -0.06607 -0.06619 -0.06702 D63 1.91855 -0.00004 0.00000 -0.07887 -0.07869 1.83986 D64 -1.77132 -0.00003 0.00000 -0.02481 -0.02430 -1.79561 D65 -1.92074 0.00005 0.00000 -0.03343 -0.03364 -1.95438 D66 -0.00136 0.00002 0.00000 -0.04623 -0.04613 -0.04749 D67 2.59196 0.00003 0.00000 0.00783 0.00826 2.60022 D68 1.77237 0.00001 0.00000 -0.00708 -0.00767 1.76470 D69 -2.59144 -0.00002 0.00000 -0.01987 -0.02016 -2.61160 D70 0.00188 -0.00001 0.00000 0.03418 0.03423 0.03611 D71 -2.15727 0.00000 0.00000 0.01129 0.01194 -2.14534 D72 -0.18250 -0.00002 0.00000 0.01427 0.01424 -0.16826 D73 2.47440 0.00001 0.00000 -0.01132 -0.01154 2.46286 D74 2.15820 -0.00002 0.00000 0.03721 0.03649 2.19469 D75 0.18462 -0.00001 0.00000 0.05816 0.05845 0.24307 D76 -2.47528 0.00000 0.00000 0.00892 0.00915 -2.46613 D77 -1.78999 0.00005 0.00000 0.02692 0.02692 -1.76307 D78 2.36974 0.00001 0.00000 0.01909 0.01901 2.38875 D79 0.29521 0.00000 0.00000 0.02054 0.02053 0.31574 D80 1.78918 -0.00003 0.00000 -0.05385 -0.05391 1.73526 D81 -2.37075 0.00000 0.00000 -0.05133 -0.05135 -2.42210 D82 -0.29602 0.00002 0.00000 -0.04826 -0.04835 -0.34436 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.284689 0.001800 NO RMS Displacement 0.060371 0.001200 NO Predicted change in Energy=-3.691311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806734 -0.714830 1.525916 2 6 0 0.746854 0.696010 1.516459 3 6 0 1.058619 1.355186 0.340573 4 6 0 2.133272 0.792699 -0.568012 5 6 0 2.099626 -0.763172 -0.647711 6 6 0 1.155332 -1.374988 0.363967 7 1 0 0.358984 -1.267773 2.347718 8 1 0 0.242870 1.221202 2.323590 9 1 0 0.892931 2.429672 0.280695 10 1 0 2.064149 1.237212 -1.568927 11 1 0 1.833962 -1.102141 -1.658805 12 1 0 1.047324 -2.457827 0.321708 13 1 0 3.105020 1.113745 -0.168316 14 1 0 3.110065 -1.157288 -0.471888 15 6 0 -0.693932 0.660825 -0.897170 16 6 0 -0.730048 -0.719510 -0.852970 17 6 0 -2.571537 0.043153 0.186941 18 1 0 -3.451967 0.013908 -0.480112 19 1 0 -2.882003 0.094742 1.235126 20 8 0 -1.759006 1.161547 -0.133457 21 8 0 -1.772605 -1.116083 -0.016477 22 1 0 -0.365977 1.273529 -1.726646 23 1 0 -0.414147 -1.419895 -1.612914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412142 0.000000 3 C 2.398636 1.383625 0.000000 4 C 2.901187 2.505299 1.515519 0.000000 5 C 2.529538 2.939869 2.558875 1.558274 0.000000 6 C 1.381107 2.405020 2.731987 2.554177 1.513110 7 H 1.087007 2.167459 3.376098 3.986870 3.501007 8 H 2.168513 1.086871 2.148431 3.481178 4.026650 9 H 3.383179 2.134019 1.088833 2.222258 3.537274 10 H 3.869059 3.398201 2.161295 1.097360 2.202597 11 H 3.368628 3.807551 3.261460 2.206770 1.098994 12 H 2.132145 3.385912 3.813077 3.540735 2.217875 13 H 3.390609 2.928124 2.122503 1.098691 2.182534 14 H 3.080962 3.601805 3.343808 2.183075 1.098739 15 C 3.164770 2.811175 2.255123 2.849354 3.145467 16 C 2.832105 3.130356 2.988016 3.250627 2.837445 17 C 3.712157 3.633945 3.863038 4.823588 4.813166 18 H 4.763585 4.699112 4.776812 5.639959 5.608220 19 H 3.787710 3.689076 4.232901 5.375076 5.394230 20 O 3.585712 3.036162 2.863775 3.933791 4.342584 21 O 3.031992 3.461394 3.774982 4.382182 3.939185 22 H 3.988481 3.477017 2.511879 2.796404 3.375122 23 H 3.440919 3.951955 3.699490 3.532242 2.771635 6 7 8 9 10 6 C 0.000000 7 H 2.140312 0.000000 8 H 3.378300 2.491799 0.000000 9 H 3.814607 4.269519 2.460975 0.000000 10 H 3.374258 4.952035 4.297558 2.492953 0.000000 11 H 2.150951 4.272613 4.877393 4.137741 2.352368 12 H 1.089033 2.448420 4.264966 4.890110 4.273377 13 H 3.205995 4.420721 3.796451 2.612779 1.749391 14 H 2.137061 3.940918 4.657545 4.283498 2.833913 15 C 3.025686 3.918855 3.400723 2.652230 2.896635 16 C 2.337786 3.425053 3.847528 3.719759 3.485526 17 C 3.991492 3.869812 3.724776 4.207945 5.098866 18 H 4.885561 4.915555 4.792716 5.029203 5.754088 19 H 4.383959 3.687589 3.495498 4.540151 5.799343 20 O 3.895485 4.067396 3.169881 2.968574 4.084460 21 O 2.963880 3.186865 3.873108 4.445872 4.761174 22 H 3.701308 4.856360 4.096077 2.636463 2.435510 23 H 2.524547 4.038253 4.785722 4.484794 3.633745 11 12 13 14 15 11 H 0.000000 12 H 2.525691 0.000000 13 H 2.957583 4.150948 0.000000 14 H 1.743631 2.564390 2.291239 0.000000 15 C 3.174647 3.774073 3.894663 4.237546 0.000000 16 C 2.714760 2.749667 4.305499 3.883728 1.381514 17 C 4.911914 4.401048 5.787545 5.844289 2.254377 18 H 5.529551 5.195769 6.655895 6.665736 2.863423 19 H 5.661068 4.773841 6.233175 6.355026 3.107216 20 O 4.512248 4.602449 4.864385 5.403645 1.402983 21 O 3.962923 3.141123 5.365298 4.904036 2.257555 22 H 3.238540 4.485108 3.808116 4.423365 1.082123 23 H 2.270918 2.637416 4.570638 3.713620 2.218099 16 17 18 19 20 16 C 0.000000 17 C 2.248144 0.000000 18 H 2.843548 1.104976 0.000000 19 H 3.107098 1.094414 1.809263 0.000000 20 O 2.261598 1.419037 2.074455 2.066934 0.000000 21 O 1.394244 1.422497 2.076558 2.064793 2.280673 22 H 2.206368 3.168617 3.558627 4.061036 2.119273 23 H 1.080670 3.167699 3.545051 4.061499 3.265162 21 22 23 21 O 0.000000 22 H 3.257840 0.000000 23 H 2.118094 2.696254 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 -0.831541 0.771228 1.433809 2 6 0 -0.751519 -0.637546 1.489451 3 6 0 -1.029309 -1.353569 0.338555 4 6 0 -2.092613 -0.848783 -0.616105 5 6 0 -2.079331 0.702259 -0.765470 6 6 0 -1.165114 1.373126 0.236351 7 1 0 -0.408914 1.367262 2.238616 8 1 0 -0.257113 -1.118246 2.329557 9 1 0 -0.847219 -2.427040 0.330749 10 1 0 -1.996328 -1.336771 -1.594265 11 1 0 -1.797441 0.999377 -1.785297 12 1 0 -1.071581 2.454475 0.147300 13 1 0 -3.067853 -1.166144 -0.222008 14 1 0 -3.098696 1.088604 -0.628135 15 6 0 0.738697 -0.689232 -0.893675 16 6 0 0.754346 0.692082 -0.911297 17 6 0 2.584333 0.004815 0.199093 18 1 0 3.477994 0.017301 -0.450665 19 1 0 2.873549 0.005109 1.254600 20 8 0 1.794574 -1.138982 -0.086700 21 8 0 1.773498 1.141551 -0.072713 22 1 0 0.436832 -1.343498 -1.701019 23 1 0 0.444499 1.352735 -1.708403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9598189 1.0051677 0.9328633 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 650.0275609198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.019097 -0.003195 -0.006433 Ang= 2.34 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) = -500.490239059 A.U. after 12 cycles NFock= 12 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 0.000216892 0.000647705 0.000145532 2 6 -0.000507035 -0.000773091 0.000184560 3 6 0.001163200 0.000369660 0.000258601 4 6 -0.000084387 -0.000881635 -0.000153852 5 6 0.000571083 0.001044875 -0.000057584 6 6 -0.000333884 -0.000518900 -0.000124124 7 1 0.000268445 0.000004965 0.000235404 8 1 0.000059012 -0.000082477 0.000087235 9 1 -0.000060524 0.000002425 -0.000268481 10 1 -0.000228556 -0.000101093 -0.000211047 11 1 0.000265861 0.000113581 -0.000143412 12 1 0.000045663 -0.000012623 -0.000148454 13 1 0.000210025 -0.000232208 -0.000238947 14 1 0.000079953 0.000279458 0.000397412 15 6 -0.003758306 0.001667022 0.002394346 16 6 -0.002180341 -0.001228099 0.003675550 17 6 0.003129589 -0.000473312 -0.002481653 18 1 -0.000026579 -0.000061681 0.000353709 19 1 0.000687852 0.000044420 -0.000625143 20 8 0.001447118 0.001078897 -0.001680521 21 8 0.000103234 -0.001033794 -0.001940265 22 1 -0.000508425 0.000299829 0.000276989 23 1 -0.000559891 -0.000153924 0.000064146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758306 RMS 0.001061080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945650 RMS 0.000652813 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 0.00066 0.00218 0.00408 0.00494 Eigenvalues --- 0.01343 0.01457 0.01499 0.01616 0.02301 Eigenvalues --- 0.02370 0.02528 0.02869 0.03207 0.03489 Eigenvalues --- 0.03602 0.04078 0.04362 0.04640 0.05182 Eigenvalues --- 0.05185 0.05473 0.07165 0.07196 0.07502 Eigenvalues --- 0.07530 0.07947 0.08522 0.09141 0.09424 Eigenvalues --- 0.09623 0.10205 0.10657 0.10960 0.11800 Eigenvalues --- 0.11859 0.12611 0.14544 0.18518 0.18963 Eigenvalues --- 0.23044 0.25496 0.25730 0.25828 0.28626 Eigenvalues --- 0.29036 0.29881 0.30409 0.31506 0.31908 Eigenvalues --- 0.31957 0.32768 0.33989 0.35270 0.35272 Eigenvalues --- 0.35972 0.36065 0.37755 0.38792 0.39213 Eigenvalues --- 0.41502 0.41552 0.43834 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D73 1 -0.56411 -0.56300 -0.17376 0.17238 -0.15770 D76 R17 D5 D64 D11 1 0.15483 0.12248 0.11877 -0.11685 -0.11502 RFO step: Lambda0=5.763810145D-07 Lambda=-5.45307227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03356133 RMS(Int)= 0.00071328 Iteration 2 RMS(Cart)= 0.00084324 RMS(Int)= 0.00022167 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66856 -0.00029 0.00000 -0.00173 -0.00152 2.66704 R2 2.60991 0.00036 0.00000 0.00346 0.00357 2.61348 R3 2.05415 0.00007 0.00000 0.00009 0.00009 2.05424 R4 2.61467 0.00061 0.00000 -0.00151 -0.00142 2.61325 R5 2.05389 0.00000 0.00000 0.00038 0.00038 2.05427 R6 2.86392 0.00024 0.00000 -0.00125 -0.00130 2.86261 R7 2.05760 0.00003 0.00000 -0.00002 -0.00002 2.05757 R8 4.26157 0.00066 0.00000 0.07319 0.07321 4.33477 R9 2.94471 -0.00129 0.00000 -0.00217 -0.00233 2.94238 R10 2.07371 0.00016 0.00000 0.00116 0.00116 2.07487 R11 2.07623 0.00003 0.00000 0.00031 0.00031 2.07653 R12 2.85936 0.00057 0.00000 0.00330 0.00323 2.86260 R13 2.07680 0.00003 0.00000 -0.00060 -0.00060 2.07620 R14 2.07632 0.00004 0.00000 -0.00019 -0.00019 2.07612 R15 2.05797 0.00001 0.00000 0.00001 0.00001 2.05799 R16 4.41778 0.00061 0.00000 -0.05733 -0.05737 4.36040 R17 2.61068 0.00216 0.00000 0.00449 0.00441 2.61509 R18 2.65125 -0.00395 0.00000 -0.01836 -0.01837 2.63289 R19 2.04492 -0.00020 0.00000 -0.00124 -0.00124 2.04368 R20 2.63474 -0.00341 0.00000 -0.00388 -0.00389 2.63085 R21 2.04217 -0.00011 0.00000 0.00131 0.00131 2.04349 R22 2.08810 -0.00019 0.00000 -0.00081 -0.00081 2.08729 R23 2.06814 -0.00079 0.00000 -0.00179 -0.00179 2.06635 R24 2.68159 -0.00068 0.00000 0.00269 0.00271 2.68430 R25 2.68813 -0.00115 0.00000 -0.00406 -0.00403 2.68410 A1 2.07444 -0.00002 0.00000 -0.00380 -0.00398 2.07046 A2 2.08957 -0.00004 0.00000 0.00037 0.00048 2.09005 A3 2.09079 0.00010 0.00000 0.00384 0.00391 2.09471 A4 2.06248 0.00000 0.00000 0.00530 0.00510 2.06758 A5 2.09146 -0.00008 0.00000 -0.00132 -0.00122 2.09024 A6 2.10064 0.00014 0.00000 -0.00215 -0.00206 2.09858 A7 2.08571 -0.00015 0.00000 0.01318 0.01251 2.09823 A8 2.07440 0.00025 0.00000 0.00331 0.00330 2.07770 A9 1.71596 0.00004 0.00000 -0.01376 -0.01358 1.70238 A10 2.02773 -0.00010 0.00000 -0.00141 -0.00138 2.02635 A11 1.67875 0.00025 0.00000 -0.02250 -0.02246 1.65628 A12 1.72683 -0.00029 0.00000 0.00354 0.00355 1.73039 A13 1.96701 0.00018 0.00000 0.00368 0.00254 1.96955 A14 1.93031 0.00002 0.00000 -0.00423 -0.00383 1.92648 A15 1.87613 0.00011 0.00000 0.00507 0.00539 1.88152 A16 1.93525 -0.00009 0.00000 0.00039 0.00069 1.93595 A17 1.90653 -0.00030 0.00000 -0.00250 -0.00214 1.90439 A18 1.84332 0.00007 0.00000 -0.00268 -0.00285 1.84047 A19 1.96384 0.00024 0.00000 0.00537 0.00425 1.96809 A20 1.93932 -0.00019 0.00000 -0.00259 -0.00232 1.93700 A21 1.90721 -0.00021 0.00000 -0.00164 -0.00124 1.90597 A22 1.91724 0.00005 0.00000 0.00233 0.00268 1.91992 A23 1.89852 -0.00001 0.00000 -0.00805 -0.00770 1.89082 A24 1.83267 0.00012 0.00000 0.00426 0.00409 1.83676 A25 2.12558 -0.00028 0.00000 -0.01159 -0.01230 2.11328 A26 2.07475 0.00024 0.00000 0.00132 0.00125 2.07599 A27 1.67133 0.00009 0.00000 0.01977 0.01999 1.69132 A28 2.02416 -0.00004 0.00000 -0.00234 -0.00227 2.02189 A29 1.61270 0.00026 0.00000 0.02014 0.02009 1.63279 A30 1.75037 -0.00015 0.00000 -0.00637 -0.00630 1.74406 A31 1.88641 -0.00036 0.00000 -0.01524 -0.01560 1.87081 A32 1.75311 0.00044 0.00000 0.01977 0.01995 1.77306 A33 1.58165 -0.00005 0.00000 -0.02664 -0.02646 1.55519 A34 1.89582 0.00068 0.00000 0.00651 0.00652 1.90234 A35 2.21201 0.00006 0.00000 0.00801 0.00754 2.21955 A36 2.03225 -0.00078 0.00000 0.00000 0.00007 2.03232 A37 1.85013 -0.00022 0.00000 0.01582 0.01546 1.86559 A38 1.78338 0.00056 0.00000 0.00903 0.00925 1.79264 A39 1.51937 0.00005 0.00000 0.01966 0.02001 1.53938 A40 1.89963 0.00060 0.00000 0.00098 0.00060 1.90023 A41 2.23624 -0.00013 0.00000 -0.01371 -0.01413 2.22211 A42 2.04445 -0.00068 0.00000 -0.00962 -0.01004 2.03441 A43 1.93199 0.00014 0.00000 -0.00141 -0.00142 1.93057 A44 1.91856 -0.00031 0.00000 -0.00012 -0.00012 1.91844 A45 1.91730 -0.00038 0.00000 0.00063 0.00061 1.91792 A46 1.91934 -0.00110 0.00000 -0.00751 -0.00747 1.91187 A47 1.91209 -0.00104 0.00000 -0.00048 -0.00040 1.91168 A48 1.86335 0.00277 0.00000 0.00922 0.00910 1.87245 A49 1.85074 -0.00205 0.00000 -0.00473 -0.00493 1.84581 A50 1.84832 -0.00208 0.00000 -0.00144 -0.00169 1.84662 D1 -0.01403 -0.00011 0.00000 -0.00080 -0.00084 -0.01487 D2 2.87389 0.00016 0.00000 0.00685 0.00689 2.88078 D3 -2.90148 -0.00031 0.00000 -0.00314 -0.00323 -2.90471 D4 -0.01356 -0.00005 0.00000 0.00452 0.00450 -0.00906 D5 0.54605 0.00010 0.00000 0.02654 0.02625 0.57230 D6 -2.97149 -0.00016 0.00000 -0.01269 -0.01284 -2.98433 D7 -1.13703 -0.00023 0.00000 -0.00798 -0.00786 -1.14489 D8 -2.84987 0.00028 0.00000 0.02836 0.02814 -2.82174 D9 -0.08423 0.00002 0.00000 -0.01087 -0.01096 -0.09519 D10 1.75024 -0.00004 0.00000 -0.00616 -0.00598 1.74426 D11 -0.60886 0.00012 0.00000 0.02168 0.02191 -0.58695 D12 3.00497 0.00015 0.00000 -0.01293 -0.01287 2.99210 D13 1.17129 0.00040 0.00000 -0.00972 -0.00975 1.16154 D14 2.78779 -0.00011 0.00000 0.01384 0.01400 2.80179 D15 0.11843 -0.00008 0.00000 -0.02076 -0.02078 0.09765 D16 -1.71525 0.00016 0.00000 -0.01755 -0.01765 -1.73290 D17 0.67440 -0.00010 0.00000 -0.07168 -0.07169 0.60272 D18 2.85170 -0.00007 0.00000 -0.07167 -0.07183 2.77987 D19 -1.42729 0.00009 0.00000 -0.07422 -0.07422 -1.50151 D20 -2.92720 -0.00003 0.00000 -0.03686 -0.03680 -2.96399 D21 -0.74990 0.00000 0.00000 -0.03685 -0.03694 -0.78684 D22 1.25430 0.00016 0.00000 -0.03940 -0.03933 1.21497 D23 -1.12693 -0.00026 0.00000 -0.04508 -0.04487 -1.17180 D24 1.05037 -0.00022 0.00000 -0.04508 -0.04501 1.00535 D25 3.05456 -0.00007 0.00000 -0.04763 -0.04740 3.00716 D26 -0.94102 -0.00009 0.00000 -0.02915 -0.02891 -0.96993 D27 1.04324 0.00073 0.00000 -0.01856 -0.01855 1.02470 D28 3.08617 -0.00004 0.00000 -0.02212 -0.02230 3.06387 D29 1.17248 -0.00018 0.00000 -0.02381 -0.02370 1.14878 D30 -3.12644 0.00064 0.00000 -0.01321 -0.01334 -3.13978 D31 -1.08351 -0.00013 0.00000 -0.01677 -0.01709 -1.10060 D32 -3.05482 -0.00029 0.00000 -0.02982 -0.02961 -3.08443 D33 -1.07056 0.00053 0.00000 -0.01923 -0.01925 -1.08981 D34 0.97237 -0.00024 0.00000 -0.02279 -0.02300 0.94937 D35 -0.16136 0.00013 0.00000 0.09077 0.09082 -0.07054 D36 1.99678 0.00022 0.00000 0.09585 0.09574 2.09251 D37 -2.27217 0.00013 0.00000 0.09857 0.09864 -2.17353 D38 -2.33595 0.00003 0.00000 0.09328 0.09344 -2.24251 D39 -0.17781 0.00013 0.00000 0.09835 0.09835 -0.07947 D40 1.83642 0.00003 0.00000 0.10108 0.10126 1.93768 D41 1.92279 0.00018 0.00000 0.09780 0.09777 2.02056 D42 -2.20226 0.00027 0.00000 0.10288 0.10268 -2.09957 D43 -0.18802 0.00018 0.00000 0.10560 0.10559 -0.08243 D44 -0.42117 -0.00018 0.00000 -0.07488 -0.07485 -0.49602 D45 3.08616 0.00001 0.00000 -0.03753 -0.03770 3.04846 D46 1.29429 0.00005 0.00000 -0.04027 -0.04049 1.25380 D47 -2.59153 -0.00014 0.00000 -0.07713 -0.07693 -2.66846 D48 0.91580 0.00005 0.00000 -0.03979 -0.03978 0.87602 D49 -0.87607 0.00009 0.00000 -0.04252 -0.04257 -0.91864 D50 1.69461 -0.00030 0.00000 -0.07902 -0.07898 1.61562 D51 -1.08124 -0.00011 0.00000 -0.04168 -0.04184 -1.12308 D52 -2.87311 -0.00007 0.00000 -0.04441 -0.04462 -2.91774 D53 1.05497 0.00008 0.00000 -0.03079 -0.03088 1.02408 D54 -0.93347 -0.00073 0.00000 -0.04131 -0.04126 -0.97473 D55 -2.97794 -0.00008 0.00000 -0.03618 -0.03609 -3.01403 D56 -1.07930 0.00032 0.00000 -0.02424 -0.02431 -1.10361 D57 -3.06774 -0.00049 0.00000 -0.03476 -0.03468 -3.10242 D58 1.17098 0.00016 0.00000 -0.02963 -0.02952 1.14146 D59 -3.12040 0.00032 0.00000 -0.02548 -0.02559 3.13720 D60 1.17435 -0.00049 0.00000 -0.03600 -0.03596 1.13839 D61 -0.87012 0.00016 0.00000 -0.03088 -0.03080 -0.90092 D62 -0.06702 0.00005 0.00000 0.03544 0.03535 -0.03167 D63 1.83986 0.00084 0.00000 0.05343 0.05344 1.89330 D64 -1.79561 0.00022 0.00000 0.00155 0.00180 -1.79381 D65 -1.95438 -0.00060 0.00000 0.01681 0.01678 -1.93759 D66 -0.04749 0.00019 0.00000 0.03480 0.03487 -0.01262 D67 2.60022 -0.00043 0.00000 -0.01708 -0.01677 2.58345 D68 1.76470 -0.00030 0.00000 -0.00956 -0.00984 1.75486 D69 -2.61160 0.00049 0.00000 0.00843 0.00825 -2.60335 D70 0.03611 -0.00013 0.00000 -0.04345 -0.04338 -0.00728 D71 -2.14534 -0.00014 0.00000 -0.00739 -0.00721 -2.15255 D72 -0.16826 -0.00012 0.00000 -0.01324 -0.01323 -0.18149 D73 2.46286 -0.00013 0.00000 0.01277 0.01267 2.47554 D74 2.19469 -0.00008 0.00000 -0.01962 -0.01975 2.17494 D75 0.24307 -0.00031 0.00000 -0.04178 -0.04160 0.20147 D76 -2.46613 0.00010 0.00000 0.00538 0.00552 -2.46061 D77 -1.76307 -0.00051 0.00000 -0.01711 -0.01713 -1.78020 D78 2.38875 0.00025 0.00000 -0.01035 -0.01042 2.37833 D79 0.31574 0.00048 0.00000 -0.01105 -0.01111 0.30463 D80 1.73526 0.00071 0.00000 0.03749 0.03747 1.77273 D81 -2.42210 -0.00004 0.00000 0.03584 0.03584 -2.38625 D82 -0.34436 -0.00033 0.00000 0.03192 0.03194 -0.31243 Item Value Threshold Converged? Maximum Force 0.003946 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.158685 0.001800 NO RMS Displacement 0.033556 0.001200 NO Predicted change in Energy=-3.234295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797253 -0.708488 1.529927 2 6 0 0.771024 0.702599 1.526060 3 6 0 1.091657 1.364542 0.355005 4 6 0 2.125578 0.786300 -0.589109 5 6 0 2.105853 -0.770144 -0.627448 6 6 0 1.124561 -1.368361 0.359409 7 1 0 0.343100 -1.254199 2.353113 8 1 0 0.289441 1.235598 2.341974 9 1 0 0.939666 2.441182 0.297762 10 1 0 2.000124 1.204925 -1.596362 11 1 0 1.890064 -1.136005 -1.640698 12 1 0 1.003525 -2.449631 0.312375 13 1 0 3.115041 1.125411 -0.252288 14 1 0 3.109115 -1.150206 -0.390764 15 6 0 -0.711818 0.675432 -0.883708 16 6 0 -0.721777 -0.708120 -0.856870 17 6 0 -2.577471 0.016903 0.174359 18 1 0 -3.463951 0.002469 -0.484400 19 1 0 -2.879040 0.044151 1.225063 20 8 0 -1.774842 1.151524 -0.119182 21 8 0 -1.781409 -1.135537 -0.061458 22 1 0 -0.377668 1.310897 -1.692471 23 1 0 -0.403507 -1.381319 -1.641000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411336 0.000000 3 C 2.400952 1.382875 0.000000 4 C 2.913615 2.513118 1.514829 0.000000 5 C 2.523986 2.930587 2.559432 1.557041 0.000000 6 C 1.382996 2.403111 2.733105 2.558180 1.514822 7 H 1.087055 2.167071 3.377954 3.999692 3.496477 8 H 2.167202 1.087072 2.146677 3.487767 4.017440 9 H 3.385105 2.135375 1.088821 2.220711 3.539579 10 H 3.857685 3.393013 2.158384 1.097973 2.202469 11 H 3.380809 3.828978 3.297425 2.203761 1.098678 12 H 2.134611 3.385801 3.815429 3.541600 2.217898 13 H 3.451322 2.972492 2.126046 1.098855 2.179985 14 H 3.037906 3.545951 3.309118 2.180996 1.098636 15 C 3.165149 2.829583 2.293862 2.854802 3.177204 16 C 2.829179 3.145940 3.008839 3.226827 2.837599 17 C 3.708439 3.675553 3.912960 4.826336 4.816208 18 H 4.766637 4.739951 4.828395 5.645191 5.624954 19 H 3.764909 3.721171 4.273975 5.374775 5.379966 20 O 3.576993 3.064276 2.913253 3.945566 4.360153 21 O 3.060127 3.523332 3.831232 4.385934 3.945207 22 H 3.980227 3.471089 2.520705 2.785471 3.410701 23 H 3.456777 3.968943 3.709353 3.493038 2.774475 6 7 8 9 10 6 C 0.000000 7 H 2.144427 0.000000 8 H 3.377661 2.490400 0.000000 9 H 3.814526 4.270386 2.460697 0.000000 10 H 3.348650 4.938762 4.293934 2.498120 0.000000 11 H 2.154161 4.284576 4.903893 4.178175 2.343935 12 H 1.089039 2.455571 4.267330 4.891252 4.241730 13 H 3.248859 4.487128 3.837493 2.601165 1.748112 14 H 2.132792 3.897500 4.594614 4.251899 2.868793 15 C 3.015746 3.913226 3.423643 2.690937 2.853571 16 C 2.307427 3.425807 3.877268 3.743217 3.408128 17 C 3.957050 3.859068 3.795123 4.273477 5.049873 18 H 4.862677 4.911653 4.857669 5.094207 5.704250 19 H 4.332825 3.652451 3.564591 4.603060 5.754483 20 O 3.871100 4.047892 3.213351 3.034076 4.054045 21 O 2.945505 3.218350 3.960706 4.508459 4.704645 22 H 3.693959 4.844169 4.089921 2.640822 2.382092 23 H 2.517300 4.065282 4.815861 4.491595 3.531019 11 12 13 14 15 11 H 0.000000 12 H 2.515166 0.000000 13 H 2.922713 4.190259 0.000000 14 H 1.746030 2.572240 2.279835 0.000000 15 C 3.259467 3.760191 3.904615 4.263271 0.000000 16 C 2.760286 2.716001 4.295175 3.884382 1.383849 17 C 4.958073 4.350444 5.815110 5.832560 2.243619 18 H 5.594516 5.158098 6.678174 6.674025 2.861217 19 H 5.687680 4.703855 6.267431 6.316279 3.089059 20 O 4.580320 4.568794 4.891764 5.405992 1.393264 21 O 3.996712 3.102007 5.396622 4.901620 2.258258 22 H 3.336558 4.479807 3.782532 4.461965 1.081466 23 H 2.306652 2.633762 4.537885 3.735641 2.213317 16 17 18 19 20 16 C 0.000000 17 C 2.243366 0.000000 18 H 2.857129 1.104545 0.000000 19 H 3.090978 1.093465 1.807242 0.000000 20 O 2.260842 1.420473 2.075283 2.062165 0.000000 21 O 1.392187 1.420367 2.074821 2.061940 2.287799 22 H 2.212029 3.162057 3.563223 4.046420 2.110150 23 H 1.081366 3.158587 3.552310 4.046547 3.257573 21 22 23 21 O 0.000000 22 H 3.258179 0.000000 23 H 2.110444 2.692832 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 -0.826362 0.731637 1.455041 2 6 0 -0.794721 -0.679182 1.476475 3 6 0 -1.080741 -1.362655 0.308828 4 6 0 -2.090650 -0.805236 -0.673045 5 6 0 -2.075749 0.750380 -0.737945 6 6 0 -1.124049 1.369751 0.264718 7 1 0 -0.396931 1.293440 2.280665 8 1 0 -0.333607 -1.195927 2.314374 9 1 0 -0.923188 -2.439470 0.274515 10 1 0 -1.936145 -1.240702 -1.669058 11 1 0 -1.833735 1.099555 -1.751157 12 1 0 -1.005847 2.450548 0.202168 13 1 0 -3.087662 -1.142659 -0.357459 14 1 0 -3.086528 1.130225 -0.535349 15 6 0 0.753298 -0.687452 -0.892091 16 6 0 0.757307 0.696388 -0.889102 17 6 0 2.586849 -0.002795 0.204795 18 1 0 3.490937 0.003991 -0.429711 19 1 0 2.859697 -0.010568 1.263643 20 8 0 1.796821 -1.145722 -0.090699 21 8 0 1.793192 1.142002 -0.072674 22 1 0 0.443768 -1.338236 -1.698466 23 1 0 0.458047 1.354554 -1.693224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545819 1.0000202 0.9281570 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 649.3043851402 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012413 0.002638 0.004707 Ang= -1.55 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) = -500.490546685 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.000114350 -0.000129983 -0.000216442 2 6 -0.000010250 0.000037864 0.000082775 3 6 0.000003745 -0.000088673 -0.000078670 4 6 0.000102890 0.000114236 0.000100369 5 6 -0.000122011 -0.000123361 0.000016571 6 6 0.000035213 0.000158357 0.000143418 7 1 0.000025828 -0.000020419 0.000016700 8 1 0.000037413 0.000005903 0.000003545 9 1 0.000076283 0.000010272 0.000015308 10 1 -0.000132515 -0.000004904 0.000020411 11 1 0.000135350 -0.000079048 0.000008602 12 1 -0.000128510 0.000034765 -0.000070001 13 1 -0.000000272 0.000087851 -0.000145598 14 1 -0.000013097 0.000008451 0.000111534 15 6 0.000486332 -0.000277845 0.000074059 16 6 -0.000147592 0.000327343 -0.000162949 17 6 -0.000044169 0.000193158 0.000193723 18 1 0.000003699 0.000059343 -0.000014285 19 1 -0.000061227 -0.000064011 0.000015315 20 8 -0.000391393 -0.000114704 -0.000044814 21 8 0.000028586 -0.000097279 -0.000083034 22 1 -0.000085376 -0.000008532 -0.000048530 23 1 0.000086724 -0.000028783 0.000061993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486332 RMS 0.000126079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322960 RMS 0.000057647 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 --- -0.03889 0.00045 0.00276 0.00412 0.00493 Eigenvalues --- 0.01344 0.01457 0.01499 0.01616 0.02302 Eigenvalues --- 0.02371 0.02529 0.02869 0.03208 0.03494 Eigenvalues --- 0.03607 0.04080 0.04362 0.04643 0.05186 Eigenvalues --- 0.05189 0.05477 0.07165 0.07199 0.07503 Eigenvalues --- 0.07531 0.07947 0.08524 0.09156 0.09435 Eigenvalues --- 0.09624 0.10212 0.10658 0.10959 0.11805 Eigenvalues --- 0.11867 0.12625 0.14560 0.18584 0.18977 Eigenvalues --- 0.23097 0.25514 0.25777 0.25878 0.28656 Eigenvalues --- 0.29118 0.29883 0.30414 0.31510 0.31911 Eigenvalues --- 0.31984 0.32768 0.33992 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37808 0.38793 0.39233 Eigenvalues --- 0.41525 0.41579 0.43844 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D73 1 -0.56417 -0.56315 0.17315 -0.17251 -0.15657 D76 R17 D5 D11 D64 1 0.15575 0.12267 0.11774 -0.11606 -0.11435 RFO step: Lambda0=7.257033942D-08 Lambda=-1.24446520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03783764 RMS(Int)= 0.00089063 Iteration 2 RMS(Cart)= 0.00111326 RMS(Int)= 0.00023385 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00023385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66704 0.00003 0.00000 0.00047 0.00037 2.66741 R2 2.61348 -0.00022 0.00000 -0.00345 -0.00351 2.60998 R3 2.05424 0.00001 0.00000 0.00035 0.00035 2.05459 R4 2.61325 0.00002 0.00000 0.00221 0.00217 2.61543 R5 2.05427 -0.00001 0.00000 -0.00026 -0.00026 2.05401 R6 2.86261 -0.00007 0.00000 0.00035 0.00042 2.86303 R7 2.05757 0.00000 0.00000 0.00048 0.00048 2.05805 R8 4.33477 0.00007 0.00000 -0.02296 -0.02298 4.31180 R9 2.94238 0.00010 0.00000 0.00215 0.00233 2.94471 R10 2.07487 -0.00001 0.00000 0.00093 0.00093 2.07580 R11 2.07653 -0.00002 0.00000 -0.00082 -0.00082 2.07571 R12 2.86260 -0.00009 0.00000 -0.00202 -0.00196 2.86064 R13 2.07620 -0.00001 0.00000 -0.00101 -0.00101 2.07519 R14 2.07612 0.00001 0.00000 0.00063 0.00063 2.07675 R15 2.05799 -0.00002 0.00000 -0.00056 -0.00056 2.05743 R16 4.36040 0.00005 0.00000 0.02435 0.02433 4.38473 R17 2.61509 -0.00022 0.00000 -0.00208 -0.00226 2.61284 R18 2.63289 0.00032 0.00000 0.00513 0.00510 2.63799 R19 2.04368 0.00001 0.00000 0.00072 0.00072 2.04439 R20 2.63085 0.00009 0.00000 -0.00206 -0.00211 2.62875 R21 2.04349 0.00000 0.00000 -0.00082 -0.00082 2.04267 R22 2.08729 0.00001 0.00000 -0.00003 -0.00003 2.08726 R23 2.06635 0.00003 0.00000 0.00058 0.00058 2.06693 R24 2.68430 -0.00011 0.00000 -0.00285 -0.00277 2.68154 R25 2.68410 0.00012 0.00000 0.00340 0.00348 2.68758 A1 2.07046 0.00004 0.00000 0.00034 0.00003 2.07049 A2 2.09005 -0.00001 0.00000 -0.00016 -0.00002 2.09003 A3 2.09471 -0.00002 0.00000 0.00204 0.00217 2.09687 A4 2.06758 -0.00005 0.00000 -0.00052 -0.00081 2.06677 A5 2.09024 0.00003 0.00000 0.00054 0.00066 2.09090 A6 2.09858 0.00002 0.00000 -0.00205 -0.00193 2.09665 A7 2.09823 0.00002 0.00000 0.00849 0.00819 2.10642 A8 2.07770 0.00001 0.00000 -0.00291 -0.00297 2.07472 A9 1.70238 0.00002 0.00000 0.00410 0.00431 1.70669 A10 2.02635 -0.00004 0.00000 -0.00611 -0.00572 2.02063 A11 1.65628 -0.00002 0.00000 -0.01121 -0.01157 1.64471 A12 1.73039 0.00002 0.00000 0.00844 0.00852 1.73891 A13 1.96955 -0.00006 0.00000 -0.00062 -0.00185 1.96771 A14 1.92648 -0.00002 0.00000 -0.00636 -0.00597 1.92051 A15 1.88152 0.00001 0.00000 0.00616 0.00652 1.88804 A16 1.93595 0.00003 0.00000 0.00047 0.00079 1.93674 A17 1.90439 0.00006 0.00000 0.00287 0.00325 1.90764 A18 1.84047 -0.00002 0.00000 -0.00232 -0.00249 1.83798 A19 1.96809 0.00001 0.00000 0.00285 0.00161 1.96970 A20 1.93700 0.00001 0.00000 0.00009 0.00042 1.93742 A21 1.90597 0.00002 0.00000 -0.00128 -0.00089 1.90508 A22 1.91992 -0.00001 0.00000 0.00416 0.00456 1.92448 A23 1.89082 -0.00002 0.00000 -0.00725 -0.00689 1.88393 A24 1.83676 -0.00001 0.00000 0.00103 0.00085 1.83761 A25 2.11328 0.00002 0.00000 -0.00748 -0.00784 2.10544 A26 2.07599 0.00000 0.00000 0.00331 0.00329 2.07928 A27 1.69132 0.00005 0.00000 0.00249 0.00268 1.69400 A28 2.02189 -0.00001 0.00000 0.00407 0.00448 2.02637 A29 1.63279 -0.00001 0.00000 0.00965 0.00934 1.64213 A30 1.74406 -0.00004 0.00000 -0.01243 -0.01232 1.73174 A31 1.87081 0.00003 0.00000 0.00780 0.00735 1.87816 A32 1.77306 0.00011 0.00000 0.02035 0.02057 1.79363 A33 1.55519 -0.00003 0.00000 0.00014 0.00038 1.55558 A34 1.90234 -0.00006 0.00000 -0.00493 -0.00490 1.89744 A35 2.21955 0.00001 0.00000 -0.00555 -0.00583 2.21373 A36 2.03232 0.00000 0.00000 -0.00376 -0.00390 2.02843 A37 1.86559 -0.00001 0.00000 -0.00661 -0.00703 1.85856 A38 1.79264 0.00004 0.00000 -0.01195 -0.01171 1.78093 A39 1.53938 -0.00005 0.00000 -0.00486 -0.00463 1.53475 A40 1.90023 0.00002 0.00000 0.00541 0.00552 1.90575 A41 2.22211 0.00003 0.00000 0.00623 0.00596 2.22807 A42 2.03441 -0.00003 0.00000 0.00030 0.00017 2.03458 A43 1.93057 -0.00002 0.00000 -0.00118 -0.00118 1.92940 A44 1.91844 -0.00005 0.00000 -0.00141 -0.00138 1.91706 A45 1.91792 0.00004 0.00000 -0.00051 -0.00048 1.91743 A46 1.91187 0.00013 0.00000 0.00470 0.00467 1.91654 A47 1.91168 0.00003 0.00000 -0.00132 -0.00135 1.91033 A48 1.87245 -0.00013 0.00000 -0.00022 -0.00023 1.87221 A49 1.84581 0.00010 0.00000 0.00460 0.00450 1.85031 A50 1.84662 0.00009 0.00000 0.00016 0.00001 1.84663 D1 -0.01487 0.00001 0.00000 0.03213 0.03212 0.01725 D2 2.88078 0.00000 0.00000 0.02269 0.02269 2.90347 D3 -2.90471 0.00002 0.00000 0.02201 0.02200 -2.88271 D4 -0.00906 0.00000 0.00000 0.01257 0.01257 0.00351 D5 0.57230 0.00004 0.00000 0.00232 0.00210 0.57440 D6 -2.98433 0.00003 0.00000 0.00306 0.00301 -2.98132 D7 -1.14489 0.00001 0.00000 -0.00911 -0.00895 -1.15384 D8 -2.82174 0.00003 0.00000 0.01214 0.01194 -2.80980 D9 -0.09519 0.00003 0.00000 0.01288 0.01285 -0.08234 D10 1.74426 0.00001 0.00000 0.00070 0.00089 1.74515 D11 -0.58695 -0.00005 0.00000 -0.00403 -0.00382 -0.59077 D12 2.99210 -0.00001 0.00000 -0.00112 -0.00107 2.99103 D13 1.16154 -0.00005 0.00000 -0.01273 -0.01289 1.14865 D14 2.80179 -0.00003 0.00000 0.00508 0.00527 2.80706 D15 0.09765 0.00001 0.00000 0.00799 0.00801 0.10567 D16 -1.73290 -0.00004 0.00000 -0.00362 -0.00380 -1.73671 D17 0.60272 0.00001 0.00000 -0.06130 -0.06127 0.54144 D18 2.77987 -0.00001 0.00000 -0.06603 -0.06616 2.71371 D19 -1.50151 -0.00004 0.00000 -0.06869 -0.06864 -1.57015 D20 -2.96399 -0.00002 0.00000 -0.06349 -0.06342 -3.02741 D21 -0.78684 -0.00004 0.00000 -0.06823 -0.06830 -0.85514 D22 1.21497 -0.00006 0.00000 -0.07089 -0.07079 1.14418 D23 -1.17180 -0.00001 0.00000 -0.06101 -0.06088 -1.23267 D24 1.00535 -0.00003 0.00000 -0.06574 -0.06576 0.93960 D25 3.00716 -0.00005 0.00000 -0.06840 -0.06824 2.93892 D26 -0.96993 0.00001 0.00000 -0.03393 -0.03417 -1.00410 D27 1.02470 0.00000 0.00000 -0.02776 -0.02774 0.99695 D28 3.06387 0.00001 0.00000 -0.02983 -0.02977 3.03410 D29 1.14878 0.00003 0.00000 -0.02682 -0.02742 1.12136 D30 -3.13978 0.00002 0.00000 -0.02065 -0.02099 3.12242 D31 -1.10060 0.00002 0.00000 -0.02271 -0.02302 -1.12362 D32 -3.08443 -0.00001 0.00000 -0.03412 -0.03443 -3.11886 D33 -1.08981 -0.00002 0.00000 -0.02795 -0.02801 -1.11781 D34 0.94937 -0.00001 0.00000 -0.03001 -0.03003 0.91933 D35 -0.07054 0.00003 0.00000 0.08864 0.08863 0.01809 D36 2.09251 0.00003 0.00000 0.09631 0.09617 2.18868 D37 -2.17353 0.00004 0.00000 0.09685 0.09691 -2.07662 D38 -2.24251 0.00007 0.00000 0.09714 0.09726 -2.14525 D39 -0.07947 0.00007 0.00000 0.10480 0.10480 0.02534 D40 1.93768 0.00008 0.00000 0.10534 0.10554 2.04322 D41 2.02056 0.00005 0.00000 0.09798 0.09791 2.11847 D42 -2.09957 0.00005 0.00000 0.10564 0.10545 -1.99412 D43 -0.08243 0.00006 0.00000 0.10618 0.10619 0.02376 D44 -0.49602 -0.00006 0.00000 -0.06654 -0.06654 -0.56257 D45 3.04846 -0.00006 0.00000 -0.06720 -0.06727 2.98119 D46 1.25380 0.00000 0.00000 -0.05886 -0.05899 1.19481 D47 -2.66846 -0.00008 0.00000 -0.07190 -0.07177 -2.74023 D48 0.87602 -0.00008 0.00000 -0.07256 -0.07249 0.80353 D49 -0.91864 -0.00002 0.00000 -0.06422 -0.06421 -0.98285 D50 1.61562 -0.00005 0.00000 -0.07132 -0.07137 1.54426 D51 -1.12308 -0.00004 0.00000 -0.07198 -0.07210 -1.19518 D52 -2.91774 0.00001 0.00000 -0.06365 -0.06381 -2.98155 D53 1.02408 -0.00001 0.00000 -0.03629 -0.03608 0.98801 D54 -0.97473 -0.00004 0.00000 -0.03455 -0.03452 -1.00925 D55 -3.01403 0.00000 0.00000 -0.03276 -0.03279 -3.04682 D56 -1.10361 -0.00004 0.00000 -0.03079 -0.03023 -1.13384 D57 -3.10242 -0.00007 0.00000 -0.02905 -0.02868 -3.13110 D58 1.14146 -0.00002 0.00000 -0.02726 -0.02694 1.11452 D59 3.13720 -0.00001 0.00000 -0.03520 -0.03493 3.10227 D60 1.13839 -0.00004 0.00000 -0.03346 -0.03338 1.10501 D61 -0.90092 0.00000 0.00000 -0.03167 -0.03164 -0.93256 D62 -0.03167 0.00002 0.00000 0.04099 0.04098 0.00931 D63 1.89330 0.00007 0.00000 0.02654 0.02666 1.91996 D64 -1.79381 0.00008 0.00000 0.05015 0.05038 -1.74343 D65 -1.93759 -0.00009 0.00000 0.01614 0.01604 -1.92156 D66 -0.01262 -0.00004 0.00000 0.00170 0.00172 -0.01090 D67 2.58345 -0.00003 0.00000 0.02531 0.02544 2.60889 D68 1.75486 0.00002 0.00000 0.04507 0.04484 1.79970 D69 -2.60335 0.00006 0.00000 0.03063 0.03052 -2.57283 D70 -0.00728 0.00007 0.00000 0.05424 0.05424 0.04696 D71 -2.15255 -0.00002 0.00000 -0.00985 -0.00956 -2.16211 D72 -0.18149 0.00005 0.00000 0.00644 0.00640 -0.17510 D73 2.47554 -0.00004 0.00000 -0.01959 -0.01960 2.45594 D74 2.17494 0.00002 0.00000 -0.02071 -0.02101 2.15393 D75 0.20147 0.00000 0.00000 -0.00979 -0.00976 0.19171 D76 -2.46061 -0.00003 0.00000 -0.03241 -0.03233 -2.49294 D77 -1.78020 -0.00002 0.00000 -0.01104 -0.01102 -1.79122 D78 2.37833 -0.00004 0.00000 -0.01170 -0.01169 2.36665 D79 0.30463 -0.00008 0.00000 -0.01258 -0.01251 0.29212 D80 1.77273 -0.00007 0.00000 0.01222 0.01220 1.78493 D81 -2.38625 -0.00005 0.00000 0.00958 0.00956 -2.37669 D82 -0.31243 0.00005 0.00000 0.01434 0.01426 -0.29817 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.176338 0.001800 NO RMS Displacement 0.037841 0.001200 NO Predicted change in Energy=-7.492748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784840 -0.708585 1.529710 2 6 0 0.789531 0.702939 1.530650 3 6 0 1.102877 1.361327 0.354273 4 6 0 2.107993 0.774938 -0.615918 5 6 0 2.122596 -0.783182 -0.599740 6 6 0 1.112688 -1.370681 0.362795 7 1 0 0.316176 -1.247080 2.349751 8 1 0 0.327705 1.244106 2.352403 9 1 0 0.971693 2.441352 0.305088 10 1 0 1.919685 1.155757 -1.628904 11 1 0 1.967369 -1.188790 -1.608357 12 1 0 0.967271 -2.448171 0.305923 13 1 0 3.104318 1.150157 -0.345602 14 1 0 3.120290 -1.131294 -0.297823 15 6 0 -0.710858 0.700642 -0.862295 16 6 0 -0.721130 -0.681850 -0.880756 17 6 0 -2.580543 0.002096 0.172897 18 1 0 -3.470532 0.010367 -0.481198 19 1 0 -2.877801 -0.012097 1.225403 20 8 0 -1.782025 1.146203 -0.085896 21 8 0 -1.783798 -1.141579 -0.109737 22 1 0 -0.393653 1.357642 -1.661120 23 1 0 -0.380173 -1.334296 -1.672261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411532 0.000000 3 C 2.401527 1.384024 0.000000 4 C 2.924943 2.520174 1.515051 0.000000 5 C 2.515892 2.919620 2.559079 1.558273 0.000000 6 C 1.381139 2.401711 2.732039 2.559725 1.513784 7 H 1.087240 2.167387 3.377073 4.011777 3.489678 8 H 2.167671 1.086933 2.146429 3.492918 4.005831 9 H 3.384776 2.134775 1.089074 2.217288 3.541315 10 H 3.839334 3.386011 2.154629 1.098463 2.204503 11 H 3.387689 3.849585 3.332021 2.204754 1.098145 12 H 2.134735 3.385416 3.812218 3.541112 2.219728 13 H 3.514498 3.013066 2.130771 1.098419 2.183155 14 H 2.995478 3.484273 3.272361 2.181662 1.098967 15 C 3.153524 2.824421 2.281704 2.830572 3.209226 16 C 2.842359 3.164588 3.004475 3.193166 2.859374 17 C 3.697541 3.700280 3.930393 4.816834 4.830440 18 H 4.761179 4.761861 4.841402 5.632287 5.650385 19 H 3.740673 3.748836 4.300111 5.372897 5.378633 20 O 3.555167 3.069626 2.926207 3.943476 4.385502 21 O 3.077852 3.565829 3.848731 4.367527 3.953286 22 H 3.979891 3.466403 2.510263 2.773125 3.470038 23 H 3.464302 3.972049 3.684109 3.428659 2.778108 6 7 8 9 10 6 C 0.000000 7 H 2.144225 0.000000 8 H 3.378143 2.491214 0.000000 9 H 3.815075 4.267889 2.457563 0.000000 10 H 3.316775 4.916763 4.288708 2.508340 0.000000 11 H 2.156155 4.289109 4.929007 4.222627 2.345122 12 H 1.088745 2.458409 4.269665 4.889525 4.199875 13 H 3.289839 4.559102 3.872679 2.576562 1.746496 14 H 2.127014 3.858252 4.523799 4.212335 2.905826 15 C 3.019361 3.894311 3.421732 2.687718 2.777512 16 C 2.320300 3.439719 3.906748 3.745166 3.303094 17 C 3.944684 3.832769 3.840670 4.311128 4.982918 18 H 4.860609 4.892301 4.896735 5.124577 5.628818 19 H 4.302771 3.604280 3.622629 4.656714 5.703229 20 O 3.862045 4.007821 3.225810 3.068101 4.010439 21 O 2.943706 3.235754 4.026422 4.538965 4.615345 22 H 3.716051 4.834824 4.079413 2.627654 2.322354 23 H 2.524165 4.082780 4.831891 4.471350 3.389925 11 12 13 14 15 11 H 0.000000 12 H 2.500141 0.000000 13 H 2.891000 4.235496 0.000000 14 H 1.746434 2.595028 2.282007 0.000000 15 C 3.361468 3.754447 3.876158 4.283960 0.000000 16 C 2.830975 2.716394 4.275126 3.911307 1.382654 17 C 5.027383 4.313755 5.822760 5.831436 2.248402 18 H 5.681481 5.134010 6.674291 6.691483 2.870107 19 H 5.735022 4.643756 6.293222 6.288872 3.092268 20 O 4.672048 4.542210 4.893242 5.409676 1.395965 21 O 4.039721 3.073815 5.403829 4.907705 2.260823 22 H 3.472971 4.495063 3.742919 4.516766 1.081845 23 H 2.352915 2.639988 4.480426 3.766104 2.215033 16 17 18 19 20 16 C 0.000000 17 C 2.243966 0.000000 18 H 2.863219 1.104531 0.000000 19 H 3.087993 1.093770 1.806744 0.000000 20 O 2.258114 1.419009 2.073027 2.064434 0.000000 21 O 1.391073 1.422208 2.076062 2.062806 2.287906 22 H 2.208108 3.159685 3.560133 4.047121 2.110358 23 H 1.080934 3.167361 3.574502 4.047569 3.261076 21 22 23 21 O 0.000000 22 H 3.253521 0.000000 23 H 2.109214 2.691995 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 -0.818073 0.709927 1.464769 2 6 0 -0.817246 -0.701596 1.469711 3 6 0 -1.093031 -1.364546 0.286511 4 6 0 -2.071274 -0.784930 -0.714722 5 6 0 -2.092469 0.773159 -0.703554 6 6 0 -1.113821 1.367414 0.286724 7 1 0 -0.376016 1.252606 2.296741 8 1 0 -0.377833 -1.238589 2.306358 9 1 0 -0.956207 -2.444170 0.244399 10 1 0 -1.851558 -1.167840 -1.720569 11 1 0 -1.909038 1.176545 -1.708320 12 1 0 -0.971017 2.445315 0.231022 13 1 0 -3.073685 -1.163381 -0.472916 14 1 0 -3.100025 1.118113 -0.432324 15 6 0 0.753323 -0.700017 -0.877770 16 6 0 0.758707 0.682449 -0.899975 17 6 0 2.588777 0.008939 0.210257 18 1 0 3.497770 0.002398 -0.417181 19 1 0 2.854680 0.027288 1.271055 20 8 0 1.802772 -1.139087 -0.068702 21 8 0 1.796265 1.148607 -0.099191 22 1 0 0.462494 -1.360531 -1.683703 23 1 0 0.438778 1.331289 -1.703136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529811 0.9979562 0.9267217 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 649.0080436494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004834 0.000784 0.000326 Ang= -0.56 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) = -500.490543291 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.000121897 0.000313234 0.000787755 2 6 -0.000101165 -0.000046316 -0.000468627 3 6 0.000318239 0.000171011 0.000517958 4 6 -0.000373650 -0.000326303 -0.000169995 5 6 0.000422390 0.000224374 -0.000050751 6 6 -0.000340337 -0.000320496 -0.000731512 7 1 -0.000019553 0.000050334 -0.000030106 8 1 -0.000043129 0.000010798 0.000022423 9 1 -0.000209075 -0.000033813 -0.000100040 10 1 0.000113282 -0.000050059 -0.000045991 11 1 -0.000119209 0.000090950 -0.000057911 12 1 0.000260712 -0.000084762 0.000164818 13 1 0.000074663 -0.000123775 0.000156562 14 1 0.000002720 0.000061758 -0.000070373 15 6 -0.001877428 0.000663167 -0.000252490 16 6 0.000925194 -0.000797407 0.000758027 17 6 0.000166672 -0.000631703 -0.000530580 18 1 -0.000046455 -0.000227547 0.000068214 19 1 0.000188280 0.000229999 -0.000045146 20 8 0.001258834 0.000382997 0.000113855 21 8 -0.000493475 0.000240781 -0.000040176 22 1 0.000299253 0.000101109 0.000224631 23 1 -0.000284867 0.000101668 -0.000220544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877428 RMS 0.000420060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999136 RMS 0.000159976 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 --- -0.03893 0.00068 0.00343 0.00436 0.00489 Eigenvalues --- 0.01345 0.01456 0.01499 0.01616 0.02303 Eigenvalues --- 0.02376 0.02530 0.02868 0.03206 0.03524 Eigenvalues --- 0.03617 0.04080 0.04363 0.04646 0.05186 Eigenvalues --- 0.05189 0.05477 0.07147 0.07199 0.07503 Eigenvalues --- 0.07525 0.07951 0.08524 0.09157 0.09464 Eigenvalues --- 0.09624 0.10252 0.10659 0.10970 0.11805 Eigenvalues --- 0.11867 0.12634 0.14567 0.18600 0.18979 Eigenvalues --- 0.23123 0.25516 0.25817 0.25892 0.28663 Eigenvalues --- 0.29195 0.29885 0.30415 0.31512 0.31912 Eigenvalues --- 0.31986 0.32774 0.34000 0.35270 0.35273 Eigenvalues --- 0.35974 0.36065 0.37901 0.38793 0.39273 Eigenvalues --- 0.41551 0.41598 0.43847 Eigenvectors required to have negative eigenvalues: R8 R16 D69 D67 D73 1 -0.56548 -0.56148 0.17385 -0.17244 -0.15628 D76 R17 D11 D5 D68 1 0.15312 0.12290 -0.11712 0.11687 0.11280 RFO step: Lambda0=3.090211615D-07 Lambda=-8.59787521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01040959 RMS(Int)= 0.00008779 Iteration 2 RMS(Cart)= 0.00008991 RMS(Int)= 0.00004007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66741 -0.00006 0.00000 -0.00006 -0.00010 2.66731 R2 2.60998 0.00068 0.00000 0.00315 0.00313 2.61311 R3 2.05459 -0.00004 0.00000 -0.00029 -0.00029 2.05429 R4 2.61543 -0.00021 0.00000 -0.00243 -0.00245 2.61298 R5 2.05401 0.00004 0.00000 0.00029 0.00029 2.05430 R6 2.86303 0.00014 0.00000 -0.00089 -0.00087 2.86216 R7 2.05805 0.00000 0.00000 -0.00028 -0.00028 2.05777 R8 4.31180 -0.00008 0.00000 0.03503 0.03502 4.34682 R9 2.94471 -0.00026 0.00000 -0.00112 -0.00107 2.94364 R10 2.07580 0.00000 0.00000 -0.00027 -0.00027 2.07553 R11 2.07571 0.00006 0.00000 0.00058 0.00058 2.07629 R12 2.86064 0.00023 0.00000 0.00154 0.00156 2.86219 R13 2.07519 0.00004 0.00000 0.00035 0.00035 2.07554 R14 2.07675 -0.00004 0.00000 -0.00048 -0.00048 2.07627 R15 2.05743 0.00004 0.00000 0.00033 0.00033 2.05776 R16 4.38473 -0.00010 0.00000 -0.03388 -0.03388 4.35085 R17 2.61284 0.00059 0.00000 0.00124 0.00126 2.61410 R18 2.63799 -0.00100 0.00000 -0.00622 -0.00621 2.63178 R19 2.04439 -0.00002 0.00000 -0.00082 -0.00082 2.04357 R20 2.62875 -0.00012 0.00000 0.00347 0.00348 2.63223 R21 2.04267 0.00001 0.00000 0.00083 0.00083 2.04349 R22 2.08726 0.00000 0.00000 -0.00004 -0.00004 2.08723 R23 2.06693 -0.00010 0.00000 -0.00034 -0.00034 2.06659 R24 2.68154 0.00040 0.00000 0.00329 0.00326 2.68480 R25 2.68758 -0.00042 0.00000 -0.00338 -0.00341 2.68418 A1 2.07049 -0.00015 0.00000 -0.00159 -0.00161 2.06888 A2 2.09003 0.00005 0.00000 0.00034 0.00034 2.09037 A3 2.09687 0.00009 0.00000 -0.00010 -0.00010 2.09677 A4 2.06677 0.00017 0.00000 0.00206 0.00205 2.06882 A5 2.09090 -0.00008 0.00000 -0.00062 -0.00062 2.09028 A6 2.09665 -0.00007 0.00000 0.00010 0.00010 2.09675 A7 2.10642 -0.00003 0.00000 -0.00047 -0.00051 2.10590 A8 2.07472 -0.00001 0.00000 0.00230 0.00225 2.07698 A9 1.70669 -0.00001 0.00000 -0.00727 -0.00724 1.69946 A10 2.02063 0.00008 0.00000 0.00291 0.00293 2.02356 A11 1.64471 0.00002 0.00000 -0.00044 -0.00048 1.64423 A12 1.73891 -0.00011 0.00000 -0.00333 -0.00332 1.73559 A13 1.96771 0.00020 0.00000 0.00146 0.00141 1.96912 A14 1.92051 0.00002 0.00000 0.00229 0.00231 1.92282 A15 1.88804 -0.00005 0.00000 -0.00219 -0.00217 1.88587 A16 1.93674 -0.00010 0.00000 -0.00005 -0.00004 1.93670 A17 1.90764 -0.00014 0.00000 -0.00199 -0.00198 1.90566 A18 1.83798 0.00006 0.00000 0.00028 0.00027 1.83825 A19 1.96970 -0.00007 0.00000 -0.00056 -0.00061 1.96909 A20 1.93742 -0.00001 0.00000 -0.00059 -0.00057 1.93684 A21 1.90508 -0.00005 0.00000 0.00048 0.00049 1.90557 A22 1.92448 0.00004 0.00000 -0.00175 -0.00174 1.92275 A23 1.88393 0.00007 0.00000 0.00204 0.00206 1.88599 A24 1.83761 0.00002 0.00000 0.00057 0.00057 1.83818 A25 2.10544 -0.00007 0.00000 0.00051 0.00046 2.10591 A26 2.07928 0.00002 0.00000 -0.00207 -0.00212 2.07717 A27 1.69400 -0.00009 0.00000 0.00487 0.00489 1.69890 A28 2.02637 0.00002 0.00000 -0.00261 -0.00258 2.02379 A29 1.64213 0.00006 0.00000 0.00136 0.00132 1.64345 A30 1.73174 0.00010 0.00000 0.00417 0.00418 1.73592 A31 1.87816 -0.00011 0.00000 -0.00955 -0.00956 1.86860 A32 1.79363 -0.00024 0.00000 -0.00796 -0.00795 1.78568 A33 1.55558 -0.00002 0.00000 -0.01036 -0.01028 1.54530 A34 1.89744 0.00022 0.00000 0.00439 0.00433 1.90177 A35 2.21373 0.00002 0.00000 0.00727 0.00706 2.22078 A36 2.02843 -0.00005 0.00000 0.00416 0.00398 2.03241 A37 1.85856 0.00003 0.00000 0.00952 0.00949 1.86805 A38 1.78093 0.00005 0.00000 0.00537 0.00539 1.78632 A39 1.53475 0.00012 0.00000 0.01020 0.01027 1.54501 A40 1.90575 -0.00009 0.00000 -0.00408 -0.00411 1.90163 A41 2.22807 -0.00007 0.00000 -0.00659 -0.00678 2.22128 A42 2.03458 0.00006 0.00000 -0.00223 -0.00238 2.03220 A43 1.92940 0.00005 0.00000 0.00040 0.00039 1.92979 A44 1.91706 0.00018 0.00000 0.00112 0.00112 1.91818 A45 1.91743 -0.00014 0.00000 0.00025 0.00025 1.91768 A46 1.91654 -0.00038 0.00000 -0.00467 -0.00466 1.91187 A47 1.91033 -0.00006 0.00000 0.00226 0.00227 1.91260 A48 1.87221 0.00036 0.00000 0.00065 0.00062 1.87283 A49 1.85031 -0.00029 0.00000 -0.00290 -0.00289 1.84742 A50 1.84663 -0.00024 0.00000 0.00100 0.00101 1.84764 D1 0.01725 -0.00005 0.00000 -0.01649 -0.01649 0.00076 D2 2.90347 0.00001 0.00000 -0.00975 -0.00975 2.89372 D3 -2.88271 -0.00005 0.00000 -0.01024 -0.01024 -2.89296 D4 0.00351 0.00001 0.00000 -0.00351 -0.00351 0.00001 D5 0.57440 -0.00001 0.00000 0.00674 0.00673 0.58113 D6 -2.98132 -0.00008 0.00000 -0.00530 -0.00530 -2.98662 D7 -1.15384 -0.00001 0.00000 0.00201 0.00202 -1.15182 D8 -2.80980 -0.00002 0.00000 0.00053 0.00052 -2.80928 D9 -0.08234 -0.00009 0.00000 -0.01151 -0.01151 -0.09385 D10 1.74515 -0.00002 0.00000 -0.00420 -0.00419 1.74096 D11 -0.59077 0.00013 0.00000 0.00871 0.00873 -0.58204 D12 2.99103 0.00000 0.00000 -0.00415 -0.00415 2.98688 D13 1.14865 0.00014 0.00000 0.00353 0.00352 1.15218 D14 2.80706 0.00006 0.00000 0.00205 0.00207 2.80913 D15 0.10567 -0.00007 0.00000 -0.01080 -0.01080 0.09487 D16 -1.73671 0.00007 0.00000 -0.00312 -0.00313 -1.73984 D17 0.54144 -0.00006 0.00000 0.00946 0.00947 0.55091 D18 2.71371 -0.00003 0.00000 0.01220 0.01220 2.72592 D19 -1.57015 0.00003 0.00000 0.01254 0.01254 -1.55761 D20 -3.02741 0.00004 0.00000 0.02183 0.02183 -3.00558 D21 -0.85514 0.00008 0.00000 0.02457 0.02457 -0.83057 D22 1.14418 0.00014 0.00000 0.02490 0.02491 1.16909 D23 -1.23267 -0.00006 0.00000 0.01840 0.01839 -1.21428 D24 0.93960 -0.00002 0.00000 0.02114 0.02113 0.96073 D25 2.93892 0.00004 0.00000 0.02147 0.02147 2.96039 D26 -1.00410 -0.00007 0.00000 0.00678 0.00673 -0.99737 D27 0.99695 0.00003 0.00000 0.00431 0.00433 1.00128 D28 3.03410 -0.00006 0.00000 0.00528 0.00525 3.03935 D29 1.12136 -0.00009 0.00000 0.00495 0.00489 1.12625 D30 3.12242 0.00000 0.00000 0.00249 0.00248 3.12490 D31 -1.12362 -0.00008 0.00000 0.00346 0.00341 -1.12021 D32 -3.11886 -0.00003 0.00000 0.00728 0.00723 -3.11164 D33 -1.11781 0.00006 0.00000 0.00482 0.00482 -1.11299 D34 0.91933 -0.00002 0.00000 0.00578 0.00575 0.92509 D35 0.01809 0.00003 0.00000 -0.01764 -0.01764 0.00045 D36 2.18868 0.00002 0.00000 -0.02083 -0.02083 2.16785 D37 -2.07662 0.00001 0.00000 -0.02019 -0.02018 -2.09681 D38 -2.14525 -0.00007 0.00000 -0.02170 -0.02170 -2.16696 D39 0.02534 -0.00008 0.00000 -0.02489 -0.02489 0.00045 D40 2.04322 -0.00009 0.00000 -0.02425 -0.02424 2.01898 D41 2.11847 -0.00001 0.00000 -0.02083 -0.02084 2.09763 D42 -1.99412 -0.00002 0.00000 -0.02402 -0.02403 -2.01815 D43 0.02376 -0.00003 0.00000 -0.02338 -0.02338 0.00038 D44 -0.56257 0.00005 0.00000 0.01133 0.01133 -0.55124 D45 2.98119 0.00012 0.00000 0.02293 0.02292 3.00411 D46 1.19481 -0.00004 0.00000 0.01799 0.01799 1.21281 D47 -2.74023 0.00008 0.00000 0.01386 0.01386 -2.72636 D48 0.80353 0.00015 0.00000 0.02546 0.02546 0.82899 D49 -0.98285 0.00000 0.00000 0.02052 0.02053 -0.96232 D50 1.54426 0.00000 0.00000 0.01297 0.01297 1.55722 D51 -1.19518 0.00007 0.00000 0.02457 0.02456 -1.17061 D52 -2.98155 -0.00009 0.00000 0.01963 0.01963 -2.96192 D53 0.98801 -0.00002 0.00000 0.00722 0.00726 0.99527 D54 -1.00925 0.00005 0.00000 0.00597 0.00595 -1.00330 D55 -3.04682 -0.00005 0.00000 0.00564 0.00567 -3.04115 D56 -1.13384 0.00005 0.00000 0.00567 0.00573 -1.12811 D57 -3.13110 0.00012 0.00000 0.00441 0.00443 -3.12668 D58 1.11452 0.00003 0.00000 0.00409 0.00415 1.11866 D59 3.10227 0.00000 0.00000 0.00736 0.00740 3.10967 D60 1.10501 0.00007 0.00000 0.00611 0.00609 1.11110 D61 -0.93256 -0.00003 0.00000 0.00578 0.00581 -0.92675 D62 0.00931 -0.00003 0.00000 -0.00821 -0.00821 0.00109 D63 1.91996 0.00000 0.00000 0.00066 0.00066 1.92062 D64 -1.74343 -0.00019 0.00000 -0.02693 -0.02685 -1.77027 D65 -1.92156 0.00019 0.00000 0.00353 0.00354 -1.91802 D66 -0.01090 0.00023 0.00000 0.01240 0.01241 0.00151 D67 2.60889 0.00004 0.00000 -0.01519 -0.01509 2.59380 D68 1.79970 -0.00015 0.00000 -0.02655 -0.02663 1.77306 D69 -2.57283 -0.00011 0.00000 -0.01767 -0.01776 -2.59060 D70 0.04696 -0.00030 0.00000 -0.04527 -0.04526 0.00170 D71 -2.16211 -0.00005 0.00000 0.00152 0.00154 -2.16057 D72 -0.17510 -0.00020 0.00000 -0.01125 -0.01127 -0.18637 D73 2.45594 0.00012 0.00000 0.01638 0.01638 2.47231 D74 2.15393 -0.00009 0.00000 0.00395 0.00394 2.15787 D75 0.19171 -0.00011 0.00000 -0.00770 -0.00768 0.18404 D76 -2.49294 0.00009 0.00000 0.01785 0.01788 -2.47506 D77 -1.79122 0.00007 0.00000 0.00527 0.00527 -1.78595 D78 2.36665 0.00014 0.00000 0.00707 0.00707 2.37371 D79 0.29212 0.00022 0.00000 0.00657 0.00657 0.29869 D80 1.78493 0.00029 0.00000 0.00223 0.00223 1.78716 D81 -2.37669 0.00022 0.00000 0.00433 0.00433 -2.37236 D82 -0.29817 -0.00006 0.00000 0.00036 0.00037 -0.29780 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.045257 0.001800 NO RMS Displacement 0.010407 0.001200 NO Predicted change in Energy=-4.374531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785780 -0.705614 1.529722 2 6 0 0.785940 0.705865 1.529332 3 6 0 1.107452 1.366021 0.357681 4 6 0 2.115196 0.778440 -0.608332 5 6 0 2.115786 -0.779269 -0.607529 6 6 0 1.108034 -1.366595 0.358660 7 1 0 0.319773 -1.245083 2.350433 8 1 0 0.320038 1.245810 2.349791 9 1 0 0.969837 2.444918 0.304743 10 1 0 1.943635 1.170825 -1.619722 11 1 0 1.944980 -1.172973 -1.618543 12 1 0 0.970038 -2.445449 0.305998 13 1 0 3.112376 1.140055 -0.321866 14 1 0 3.113153 -1.139733 -0.320303 15 6 0 -0.716758 0.692195 -0.870860 16 6 0 -0.716793 -0.691127 -0.872055 17 6 0 -2.579388 -0.000156 0.173210 18 1 0 -3.469477 0.001011 -0.480767 19 1 0 -2.875995 -0.001126 1.225809 20 8 0 -1.780988 1.144124 -0.094507 21 8 0 -1.782448 -1.144237 -0.097923 22 1 0 -0.388399 1.347317 -1.666122 23 1 0 -0.387254 -1.345297 -1.667560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411480 0.000000 3 C 2.401838 1.382730 0.000000 4 C 2.922505 2.518292 1.514589 0.000000 5 C 2.518369 2.922378 2.559421 1.557709 0.000000 6 C 1.382797 2.401938 2.732616 2.559418 1.514608 7 H 1.087086 2.167422 3.377775 4.009050 3.491731 8 H 2.167368 1.087086 2.145454 3.491635 4.008915 9 H 3.385307 2.134886 1.088926 2.218716 3.541302 10 H 3.844561 3.387180 2.155789 1.098321 2.203869 11 H 3.387291 3.844805 3.324666 2.203976 1.098328 12 H 2.135059 3.385442 3.814296 3.541305 2.218879 13 H 3.499703 3.004623 2.128982 1.098725 2.181422 14 H 3.004615 3.499043 3.280442 2.181345 1.098715 15 C 3.158209 2.831821 2.300238 2.845403 3.202788 16 C 2.833102 3.158553 3.011972 3.201459 2.846268 17 C 3.696235 3.696345 3.936147 4.822462 4.822990 18 H 4.759055 4.758770 4.849178 5.639969 5.640928 19 H 3.741292 3.741888 4.300068 5.374363 5.374431 20 O 3.556396 3.068883 2.932030 3.946897 4.375784 21 O 3.072038 3.559137 3.854931 4.375938 3.948307 22 H 3.975757 3.464312 2.516684 2.776784 3.451656 23 H 3.465229 3.975395 3.699593 3.448837 2.776555 6 7 8 9 10 6 C 0.000000 7 H 2.145526 0.000000 8 H 3.377898 2.490892 0.000000 9 H 3.814398 4.268903 2.458113 0.000000 10 H 3.324263 4.922974 4.289373 2.505027 0.000000 11 H 2.155760 4.289437 4.923273 4.211777 2.343799 12 H 1.088918 2.458341 4.269072 4.890367 4.211143 13 H 3.280823 4.541883 3.866016 2.585687 1.746807 14 H 2.129075 3.866122 4.541112 4.223057 2.897403 15 C 3.013337 3.899253 3.428415 2.701607 2.804919 16 C 2.302370 3.430126 3.899620 3.750247 3.332229 17 C 3.936829 3.833442 3.833615 4.311923 5.004352 18 H 4.850628 4.891510 4.891013 5.128081 5.653978 19 H 4.299876 3.609036 3.610099 4.649937 5.718334 20 O 3.854286 4.012386 3.224786 3.068958 4.024899 21 O 2.934757 3.228615 4.015480 4.540842 4.643176 22 H 3.701941 4.832676 4.079184 2.633218 2.339163 23 H 2.518314 4.080955 4.832515 4.483012 3.430190 11 12 13 14 15 11 H 0.000000 12 H 2.504708 0.000000 13 H 2.897290 4.223703 0.000000 14 H 1.746757 2.586521 2.279789 0.000000 15 C 3.335076 3.751677 3.894129 4.281038 0.000000 16 C 2.806146 2.703858 4.280009 3.895403 1.383323 17 C 5.005576 4.312251 5.825922 5.826424 2.244732 18 H 5.655893 5.129665 6.681577 6.682670 2.864851 19 H 5.718860 4.648949 6.289529 6.289418 3.088530 20 O 4.644832 4.540218 4.898645 5.405516 1.392678 21 O 4.025771 3.071235 5.406242 4.900652 2.259560 22 H 3.434936 4.485496 3.755717 4.500835 1.081409 23 H 2.339105 2.635811 4.498364 3.756355 2.212392 16 17 18 19 20 16 C 0.000000 17 C 2.244835 0.000000 18 H 2.865211 1.104512 0.000000 19 H 3.088574 1.093591 1.806828 0.000000 20 O 2.259478 1.420736 2.075307 2.062491 0.000000 21 O 1.392914 1.420404 2.074664 2.062720 2.288365 22 H 2.212158 3.162160 3.565200 4.045948 2.109636 23 H 1.081370 3.162798 3.566669 4.046259 3.257946 21 22 23 21 O 0.000000 22 H 3.257371 0.000000 23 H 2.109681 2.692615 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 -0.815398 0.704246 1.467755 2 6 0 -0.815388 -0.707233 1.466156 3 6 0 -1.102695 -1.366413 0.285107 4 6 0 -2.082052 -0.778093 -0.709237 5 6 0 -2.082839 0.779614 -0.707123 6 6 0 -1.103611 1.366200 0.288400 7 1 0 -0.373460 1.243052 2.302102 8 1 0 -0.373427 -1.247839 2.299327 9 1 0 -0.963481 -2.445252 0.235264 10 1 0 -1.881173 -1.169598 -1.715558 11 1 0 -1.882815 1.174199 -1.712419 12 1 0 -0.964266 2.445111 0.240685 13 1 0 -3.087083 -1.140041 -0.452133 14 1 0 -3.088161 1.139745 -0.448648 15 6 0 0.756317 -0.691377 -0.889412 16 6 0 0.756232 0.691946 -0.889425 17 6 0 2.587792 0.000242 0.208854 18 1 0 3.496482 -0.000288 -0.419023 19 1 0 2.853733 0.000337 1.269616 20 8 0 1.797625 -1.143878 -0.082893 21 8 0 1.798927 1.144486 -0.084312 22 1 0 0.451245 -1.345847 -1.694424 23 1 0 0.449840 1.346768 -1.693598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531005 0.9985610 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 649.0783383603 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002633 -0.000228 0.001511 Ang= -0.35 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) = -500.490585916 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000009710 -0.000001773 -0.000054742 2 6 -0.000033303 -0.000045435 0.000065374 3 6 0.000029622 0.000078438 -0.000006279 4 6 0.000004890 -0.000027114 -0.000033023 5 6 -0.000024396 0.000012260 -0.000016785 6 6 -0.000037895 0.000000143 0.000046106 7 1 -0.000023162 0.000006668 -0.000008565 8 1 -0.000017590 -0.000008080 -0.000011594 9 1 0.000013701 0.000007102 0.000016464 10 1 -0.000004971 -0.000000945 -0.000007928 11 1 -0.000002188 0.000020862 -0.000004536 12 1 0.000018770 -0.000004803 0.000021145 13 1 -0.000003143 -0.000010795 -0.000007209 14 1 0.000000915 -0.000005754 0.000007545 15 6 0.000125950 0.000030595 -0.000059283 16 6 -0.000121344 -0.000041811 -0.000019772 17 6 -0.000028194 0.000121898 0.000003857 18 1 0.000008806 0.000034419 -0.000006319 19 1 0.000005519 -0.000026517 0.000010455 20 8 -0.000118844 -0.000093861 0.000028807 21 8 0.000209079 -0.000051182 0.000059708 22 1 0.000012157 -0.000012141 -0.000004351 23 1 -0.000024090 0.000017826 -0.000019076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209079 RMS 0.000047791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088792 RMS 0.000021765 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 --- -0.03880 0.00049 0.00221 0.00417 0.00536 Eigenvalues --- 0.01345 0.01461 0.01498 0.01621 0.02290 Eigenvalues --- 0.02433 0.02541 0.02879 0.03187 0.03518 Eigenvalues --- 0.03623 0.04080 0.04363 0.04637 0.05179 Eigenvalues --- 0.05191 0.05477 0.07064 0.07203 0.07501 Eigenvalues --- 0.07508 0.07956 0.08522 0.09125 0.09525 Eigenvalues --- 0.09625 0.10242 0.10656 0.10988 0.11806 Eigenvalues --- 0.11868 0.12658 0.14570 0.18602 0.18978 Eigenvalues --- 0.23124 0.25507 0.25809 0.25893 0.28665 Eigenvalues --- 0.29214 0.29885 0.30416 0.31512 0.31910 Eigenvalues --- 0.31967 0.32776 0.34007 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.38021 0.38793 0.39343 Eigenvalues --- 0.41543 0.41600 0.43847 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56663 -0.56226 -0.17460 0.16964 0.15853 D73 R17 D5 D64 D11 1 -0.15433 0.12180 0.11740 -0.11592 -0.11530 RFO step: Lambda0=7.116795382D-10 Lambda=-1.76022013D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321372 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66731 -0.00001 0.00000 -0.00003 -0.00003 2.66728 R2 2.61311 -0.00004 0.00000 -0.00020 -0.00020 2.61290 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61298 0.00006 0.00000 0.00015 0.00015 2.61313 R5 2.05430 0.00000 0.00000 -0.00004 -0.00004 2.05426 R6 2.86216 0.00003 0.00000 0.00018 0.00018 2.86234 R7 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R8 4.34682 -0.00001 0.00000 -0.00193 -0.00193 4.34489 R9 2.94364 0.00000 0.00000 -0.00012 -0.00012 2.94352 R10 2.07553 0.00001 0.00000 -0.00005 -0.00005 2.07547 R11 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 R12 2.86219 0.00001 0.00000 -0.00004 -0.00004 2.86215 R13 2.07554 0.00000 0.00000 0.00004 0.00004 2.07558 R14 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R15 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R16 4.35085 -0.00004 0.00000 0.00120 0.00120 4.35205 R17 2.61410 0.00000 0.00000 0.00014 0.00014 2.61424 R18 2.63178 0.00006 0.00000 0.00107 0.00107 2.63285 R19 2.04357 0.00000 0.00000 0.00001 0.00001 2.04358 R20 2.63223 -0.00009 0.00000 -0.00044 -0.00044 2.63179 R21 2.04349 0.00000 0.00000 0.00002 0.00002 2.04352 R22 2.08723 0.00000 0.00000 0.00007 0.00007 2.08730 R23 2.06659 0.00001 0.00000 -0.00009 -0.00009 2.06650 R24 2.68480 -0.00008 0.00000 -0.00115 -0.00115 2.68365 R25 2.68418 0.00009 0.00000 0.00084 0.00084 2.68501 A1 2.06888 0.00002 0.00000 0.00039 0.00039 2.06927 A2 2.09037 -0.00001 0.00000 -0.00022 -0.00022 2.09015 A3 2.09677 -0.00001 0.00000 -0.00032 -0.00032 2.09645 A4 2.06882 -0.00001 0.00000 -0.00019 -0.00020 2.06862 A5 2.09028 0.00000 0.00000 0.00003 0.00003 2.09032 A6 2.09675 0.00001 0.00000 0.00017 0.00018 2.09693 A7 2.10590 0.00000 0.00000 -0.00065 -0.00065 2.10526 A8 2.07698 0.00000 0.00000 0.00011 0.00011 2.07709 A9 1.69946 -0.00003 0.00000 -0.00012 -0.00012 1.69934 A10 2.02356 0.00001 0.00000 0.00027 0.00028 2.02384 A11 1.64423 -0.00001 0.00000 0.00111 0.00111 1.64535 A12 1.73559 0.00002 0.00000 -0.00036 -0.00036 1.73523 A13 1.96912 -0.00001 0.00000 0.00019 0.00018 1.96930 A14 1.92282 0.00001 0.00000 0.00021 0.00021 1.92303 A15 1.88587 0.00001 0.00000 -0.00037 -0.00037 1.88550 A16 1.93670 0.00001 0.00000 -0.00008 -0.00008 1.93662 A17 1.90566 -0.00001 0.00000 -0.00019 -0.00019 1.90547 A18 1.83825 0.00000 0.00000 0.00024 0.00024 1.83848 A19 1.96909 0.00002 0.00000 -0.00001 -0.00001 1.96908 A20 1.93684 -0.00001 0.00000 -0.00010 -0.00010 1.93674 A21 1.90557 -0.00001 0.00000 -0.00004 -0.00003 1.90554 A22 1.92275 0.00000 0.00000 -0.00017 -0.00016 1.92258 A23 1.88599 -0.00001 0.00000 0.00038 0.00038 1.88637 A24 1.83818 0.00001 0.00000 -0.00006 -0.00007 1.83811 A25 2.10591 0.00001 0.00000 0.00090 0.00089 2.10680 A26 2.07717 -0.00001 0.00000 -0.00031 -0.00031 2.07686 A27 1.69890 -0.00001 0.00000 -0.00131 -0.00131 1.69759 A28 2.02379 0.00000 0.00000 -0.00008 -0.00008 2.02371 A29 1.64345 0.00000 0.00000 -0.00087 -0.00087 1.64259 A30 1.73592 0.00001 0.00000 0.00103 0.00103 1.73695 A31 1.86860 0.00001 0.00000 0.00072 0.00071 1.86931 A32 1.78568 -0.00002 0.00000 -0.00167 -0.00167 1.78401 A33 1.54530 0.00002 0.00000 0.00132 0.00132 1.54662 A34 1.90177 -0.00003 0.00000 -0.00068 -0.00068 1.90109 A35 2.22078 0.00000 0.00000 0.00011 0.00011 2.22090 A36 2.03241 0.00003 0.00000 0.00027 0.00027 2.03268 A37 1.86805 0.00000 0.00000 -0.00060 -0.00060 1.86745 A38 1.78632 -0.00007 0.00000 -0.00112 -0.00112 1.78520 A39 1.54501 0.00003 0.00000 -0.00017 -0.00017 1.54484 A40 1.90163 0.00003 0.00000 0.00013 0.00012 1.90176 A41 2.22128 -0.00002 0.00000 -0.00003 -0.00003 2.22125 A42 2.03220 0.00000 0.00000 0.00091 0.00091 2.03311 A43 1.92979 0.00001 0.00000 0.00042 0.00042 1.93021 A44 1.91818 -0.00002 0.00000 -0.00016 -0.00016 1.91803 A45 1.91768 0.00003 0.00000 0.00031 0.00031 1.91799 A46 1.91187 0.00002 0.00000 0.00074 0.00074 1.91261 A47 1.91260 -0.00002 0.00000 -0.00083 -0.00083 1.91177 A48 1.87283 -0.00001 0.00000 -0.00050 -0.00050 1.87233 A49 1.84742 0.00001 0.00000 -0.00032 -0.00032 1.84710 A50 1.84764 -0.00001 0.00000 -0.00102 -0.00103 1.84661 D1 0.00076 0.00000 0.00000 -0.00161 -0.00161 -0.00085 D2 2.89372 0.00000 0.00000 -0.00152 -0.00152 2.89220 D3 -2.89296 0.00000 0.00000 -0.00088 -0.00088 -2.89384 D4 0.00001 0.00000 0.00000 -0.00079 -0.00079 -0.00078 D5 0.58113 -0.00002 0.00000 -0.00124 -0.00124 0.57989 D6 -2.98662 -0.00001 0.00000 0.00008 0.00007 -2.98655 D7 -1.15182 -0.00001 0.00000 0.00040 0.00040 -1.15142 D8 -2.80928 -0.00002 0.00000 -0.00195 -0.00195 -2.81123 D9 -0.09385 -0.00001 0.00000 -0.00064 -0.00064 -0.09449 D10 1.74096 -0.00001 0.00000 -0.00031 -0.00031 1.74064 D11 -0.58204 0.00002 0.00000 0.00002 0.00002 -0.58202 D12 2.98688 0.00000 0.00000 0.00065 0.00065 2.98753 D13 1.15218 0.00000 0.00000 0.00112 0.00112 1.15329 D14 2.80913 0.00003 0.00000 -0.00005 -0.00005 2.80908 D15 0.09487 0.00001 0.00000 0.00058 0.00058 0.09545 D16 -1.73984 0.00000 0.00000 0.00105 0.00105 -1.73879 D17 0.55091 -0.00003 0.00000 0.00469 0.00469 0.55559 D18 2.72592 -0.00002 0.00000 0.00488 0.00488 2.73080 D19 -1.55761 -0.00002 0.00000 0.00507 0.00507 -1.55254 D20 -3.00558 -0.00001 0.00000 0.00404 0.00404 -3.00153 D21 -0.83057 -0.00001 0.00000 0.00424 0.00424 -0.82633 D22 1.16909 0.00000 0.00000 0.00443 0.00443 1.17352 D23 -1.21428 0.00001 0.00000 0.00426 0.00426 -1.21002 D24 0.96073 0.00002 0.00000 0.00446 0.00446 0.96519 D25 2.96039 0.00002 0.00000 0.00464 0.00464 2.96503 D26 -0.99737 0.00001 0.00000 0.00302 0.00302 -0.99434 D27 1.00128 -0.00003 0.00000 0.00181 0.00180 1.00308 D28 3.03935 0.00000 0.00000 0.00226 0.00226 3.04161 D29 1.12625 0.00000 0.00000 0.00256 0.00256 1.12881 D30 3.12490 -0.00004 0.00000 0.00134 0.00134 3.12624 D31 -1.12021 0.00000 0.00000 0.00179 0.00179 -1.11842 D32 -3.11164 0.00001 0.00000 0.00303 0.00303 -3.10860 D33 -1.11299 -0.00002 0.00000 0.00182 0.00181 -1.11117 D34 0.92509 0.00001 0.00000 0.00227 0.00226 0.92735 D35 0.00045 0.00000 0.00000 -0.00703 -0.00703 -0.00659 D36 2.16785 0.00001 0.00000 -0.00733 -0.00733 2.16051 D37 -2.09681 0.00001 0.00000 -0.00749 -0.00749 -2.10429 D38 -2.16696 0.00000 0.00000 -0.00739 -0.00739 -2.17434 D39 0.00045 0.00000 0.00000 -0.00769 -0.00769 -0.00724 D40 2.01898 0.00000 0.00000 -0.00784 -0.00784 2.01114 D41 2.09763 0.00000 0.00000 -0.00752 -0.00752 2.09011 D42 -2.01815 0.00001 0.00000 -0.00782 -0.00782 -2.02597 D43 0.00038 0.00000 0.00000 -0.00797 -0.00797 -0.00759 D44 -0.55124 0.00002 0.00000 0.00588 0.00588 -0.54536 D45 3.00411 0.00001 0.00000 0.00467 0.00467 3.00878 D46 1.21281 0.00000 0.00000 0.00397 0.00397 1.21678 D47 -2.72636 0.00002 0.00000 0.00614 0.00614 -2.72022 D48 0.82899 0.00001 0.00000 0.00493 0.00493 0.83392 D49 -0.96232 0.00000 0.00000 0.00423 0.00423 -0.95808 D50 1.55722 0.00001 0.00000 0.00609 0.00609 1.56332 D51 -1.17061 0.00000 0.00000 0.00488 0.00488 -1.16573 D52 -2.96192 0.00000 0.00000 0.00419 0.00419 -2.95773 D53 0.99527 0.00001 0.00000 0.00340 0.00340 0.99867 D54 -1.00330 0.00001 0.00000 0.00398 0.00398 -0.99932 D55 -3.04115 0.00000 0.00000 0.00317 0.00317 -3.03797 D56 -1.12811 0.00001 0.00000 0.00287 0.00287 -1.12524 D57 -3.12668 0.00000 0.00000 0.00345 0.00345 -3.12323 D58 1.11866 0.00000 0.00000 0.00264 0.00264 1.12131 D59 3.10967 0.00000 0.00000 0.00298 0.00298 3.11264 D60 1.11110 0.00000 0.00000 0.00355 0.00356 1.11465 D61 -0.92675 -0.00001 0.00000 0.00275 0.00275 -0.92400 D62 0.00109 0.00000 0.00000 -0.00372 -0.00372 -0.00263 D63 1.92062 -0.00007 0.00000 -0.00524 -0.00524 1.91538 D64 -1.77027 -0.00003 0.00000 -0.00297 -0.00297 -1.77324 D65 -1.91802 0.00003 0.00000 -0.00183 -0.00183 -1.91985 D66 0.00151 -0.00004 0.00000 -0.00335 -0.00335 -0.00184 D67 2.59380 0.00000 0.00000 -0.00108 -0.00108 2.59272 D68 1.77306 0.00003 0.00000 -0.00130 -0.00130 1.77177 D69 -2.59060 -0.00004 0.00000 -0.00281 -0.00281 -2.59341 D70 0.00170 0.00000 0.00000 -0.00055 -0.00055 0.00115 D71 -2.16057 0.00003 0.00000 -0.00129 -0.00129 -2.16186 D72 -0.18637 0.00002 0.00000 -0.00152 -0.00153 -0.18789 D73 2.47231 0.00001 0.00000 -0.00201 -0.00201 2.47030 D74 2.15787 0.00001 0.00000 0.00549 0.00549 2.16336 D75 0.18404 0.00003 0.00000 0.00664 0.00664 0.19067 D76 -2.47506 0.00000 0.00000 0.00495 0.00495 -2.47011 D77 -1.78595 -0.00002 0.00000 0.00567 0.00567 -1.78028 D78 2.37371 -0.00002 0.00000 0.00478 0.00478 2.37849 D79 0.29869 -0.00001 0.00000 0.00565 0.00565 0.30434 D80 1.78716 -0.00004 0.00000 -0.00791 -0.00791 1.77924 D81 -2.37236 -0.00002 0.00000 -0.00773 -0.00773 -2.38009 D82 -0.29780 -0.00002 0.00000 -0.00760 -0.00760 -0.30540 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014274 0.001800 NO RMS Displacement 0.003213 0.001200 NO Predicted change in Energy=-8.796914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787235 -0.706010 1.529499 2 6 0 0.784628 0.705454 1.529020 3 6 0 1.106165 1.365968 0.357482 4 6 0 2.116241 0.779249 -0.606771 5 6 0 2.114852 -0.778391 -0.609901 6 6 0 1.110072 -1.366858 0.358650 7 1 0 0.322066 -1.246126 2.350252 8 1 0 0.316874 1.244557 2.348951 9 1 0 0.967167 2.444668 0.304220 10 1 0 1.948777 1.174314 -1.617775 11 1 0 1.939364 -1.169229 -1.621245 12 1 0 0.973869 -2.445991 0.306832 13 1 0 3.112876 1.138667 -0.315701 14 1 0 3.113006 -1.140806 -0.327856 15 6 0 -0.716003 0.690554 -0.871305 16 6 0 -0.717706 -0.692839 -0.869663 17 6 0 -2.579418 0.001921 0.173151 18 1 0 -3.466487 0.001091 -0.484982 19 1 0 -2.880469 0.003512 1.224438 20 8 0 -1.779947 1.144642 -0.094800 21 8 0 -1.780656 -1.143161 -0.090621 22 1 0 -0.387745 1.343751 -1.668199 23 1 0 -0.390241 -1.349013 -1.664390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411466 0.000000 3 C 2.401756 1.382810 0.000000 4 C 2.921626 2.517983 1.514687 0.000000 5 C 2.518896 2.923401 2.559600 1.557643 0.000000 6 C 1.382689 2.402114 2.732828 2.559333 1.514585 7 H 1.087080 2.167268 3.377718 4.008141 3.492186 8 H 2.167361 1.087066 2.145616 3.491493 4.009968 9 H 3.385329 2.135022 1.088922 2.218985 3.541314 10 H 3.845793 3.387829 2.156007 1.098294 2.203734 11 H 3.386615 3.843438 3.322169 2.203862 1.098348 12 H 2.134778 3.385433 3.814590 3.541448 2.218813 13 H 3.495168 3.001901 2.128786 1.098720 2.181219 14 H 3.007993 3.503998 3.283445 2.181272 1.098729 15 C 3.158160 2.830843 2.299217 2.845953 3.199980 16 C 2.832137 3.156883 3.011824 3.204280 2.845731 17 C 3.697999 3.694610 3.934225 4.823041 4.822679 18 H 4.759441 4.756502 4.845801 5.638014 5.636891 19 H 3.748138 3.744119 4.301296 5.377936 5.378606 20 O 3.557202 3.067038 2.929708 3.946632 4.374111 21 O 3.067565 3.552647 3.851008 4.375829 3.946859 22 H 3.975848 3.464692 2.517071 2.777631 3.447676 23 H 3.464221 3.974797 3.701124 3.454057 2.777238 6 7 8 9 10 6 C 0.000000 7 H 2.145229 0.000000 8 H 3.377861 2.490689 0.000000 9 H 3.814592 4.269000 2.458469 0.000000 10 H 3.326745 4.924424 4.289866 2.504281 0.000000 11 H 2.155636 4.288864 4.921513 4.208662 2.343564 12 H 1.088928 2.457659 4.268727 4.890664 4.214399 13 H 3.277747 4.536867 3.863833 2.587278 1.746939 14 H 2.129350 3.869457 4.546823 4.226082 2.894668 15 C 3.013351 3.899583 3.426923 2.700340 2.809322 16 C 2.303005 3.428572 3.896580 3.749767 3.340069 17 C 3.939582 3.836144 3.829720 4.308417 5.008639 18 H 4.850556 4.893591 4.887863 5.123592 5.655506 19 H 4.307194 3.617359 3.609394 4.648693 5.724558 20 O 3.855575 4.014039 3.221577 3.065277 4.027867 21 O 2.933973 3.223337 4.006538 4.536403 4.648823 22 H 3.701213 4.833140 4.079684 2.634054 2.343199 23 H 2.518720 4.078641 4.830478 4.484417 3.440982 11 12 13 14 15 11 H 0.000000 12 H 2.505950 0.000000 13 H 2.899649 4.220506 0.000000 14 H 1.746740 2.585003 2.279506 0.000000 15 C 3.327488 3.752545 3.894845 4.279080 0.000000 16 C 2.802114 2.705386 4.281898 3.894687 1.383396 17 C 5.001084 4.316943 5.825237 5.827566 2.244420 18 H 5.646588 5.131466 6.679128 6.679696 2.861776 19 H 5.718743 4.658110 6.291327 6.296096 3.090158 20 O 4.638675 4.542847 4.897811 5.405421 1.393245 21 O 4.022690 3.072905 5.404078 4.899410 2.259528 22 H 3.425304 4.485185 3.758412 4.497199 1.081416 23 H 2.336930 2.636261 4.503260 3.755318 2.212451 16 17 18 19 20 16 C 0.000000 17 C 2.244131 0.000000 18 H 2.860998 1.104550 0.000000 19 H 3.089937 1.093544 1.807081 0.000000 20 O 2.259449 1.420128 2.074697 2.062453 0.000000 21 O 1.392681 1.420848 2.075297 2.062481 2.287808 22 H 2.212292 3.161410 3.561094 4.046883 2.110322 23 H 1.081382 3.161340 3.560487 4.046713 3.257792 21 22 23 21 O 0.000000 22 H 3.257866 0.000000 23 H 2.110065 2.692768 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 -0.815812 0.708000 1.465710 2 6 0 -0.812344 -0.703461 1.467627 3 6 0 -1.100218 -1.366088 0.288552 4 6 0 -2.082966 -0.781593 -0.704850 5 6 0 -2.082425 0.776040 -0.710501 6 6 0 -1.105797 1.366732 0.285113 7 1 0 -0.374369 1.249752 2.298403 8 1 0 -0.367647 -1.240926 2.301347 9 1 0 -0.959121 -2.444783 0.241017 10 1 0 -1.886734 -1.178194 -1.710061 11 1 0 -1.878634 1.165345 -1.717119 12 1 0 -0.968831 2.445868 0.235394 13 1 0 -3.087220 -1.141181 -0.441495 14 1 0 -3.088374 1.138269 -0.457399 15 6 0 0.755573 -0.691497 -0.889312 16 6 0 0.756399 0.691898 -0.889899 17 6 0 2.588285 0.000040 0.206299 18 1 0 3.493614 0.000373 -0.426481 19 1 0 2.859479 0.000354 1.265682 20 8 0 1.797400 -1.143633 -0.082278 21 8 0 1.796617 1.144175 -0.081844 22 1 0 0.450380 -1.346202 -1.694097 23 1 0 0.451151 1.346566 -1.694648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536666 0.9989634 0.9273284 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 649.1419658478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001054 -0.000181 -0.000252 Ang= 0.13 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) = -500.490585951 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000008696 0.000003473 0.000012993 2 6 0.000013328 0.000001369 -0.000021518 3 6 0.000012058 -0.000011632 0.000016905 4 6 -0.000004207 0.000018435 0.000007747 5 6 -0.000002041 -0.000000988 0.000001800 6 6 0.000010070 -0.000005356 0.000009226 7 1 -0.000004146 0.000000253 -0.000001255 8 1 -0.000005225 -0.000003311 -0.000002191 9 1 0.000018620 0.000001410 0.000014984 10 1 -0.000013040 -0.000003173 0.000001101 11 1 0.000007050 -0.000006946 0.000000882 12 1 0.000001059 -0.000000687 -0.000012269 13 1 -0.000000871 0.000015236 -0.000016441 14 1 -0.000007528 -0.000005361 0.000000707 15 6 -0.000120716 -0.000034198 0.000074252 16 6 0.000066170 0.000008234 -0.000020891 17 6 0.000054419 -0.000192235 0.000013199 18 1 0.000001691 -0.000030554 0.000002391 19 1 0.000004510 0.000020088 -0.000000340 20 8 0.000129223 0.000144628 -0.000051431 21 8 -0.000128870 0.000102912 -0.000022337 22 1 -0.000029644 -0.000009674 -0.000015439 23 1 0.000006788 -0.000011923 0.000007924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192235 RMS 0.000045169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131031 RMS 0.000018465 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 --- -0.03878 0.00078 0.00240 0.00390 0.00536 Eigenvalues --- 0.01345 0.01460 0.01498 0.01619 0.02292 Eigenvalues --- 0.02434 0.02537 0.02876 0.03187 0.03515 Eigenvalues --- 0.03624 0.04079 0.04362 0.04634 0.05177 Eigenvalues --- 0.05191 0.05475 0.07018 0.07197 0.07497 Eigenvalues --- 0.07505 0.07959 0.08521 0.09126 0.09509 Eigenvalues --- 0.09618 0.10270 0.10657 0.10983 0.11806 Eigenvalues --- 0.11867 0.12649 0.14569 0.18599 0.18968 Eigenvalues --- 0.23088 0.25506 0.25817 0.25893 0.28665 Eigenvalues --- 0.29175 0.29884 0.30416 0.31512 0.31913 Eigenvalues --- 0.31971 0.32785 0.34010 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.38022 0.38793 0.39346 Eigenvalues --- 0.41545 0.41603 0.43847 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56605 -0.56221 -0.17497 0.17060 0.15571 D73 R17 D5 D64 D11 1 -0.15196 0.12162 0.11775 -0.11561 -0.11534 RFO step: Lambda0=9.156314859D-09 Lambda=-9.64853994D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193301 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 -0.00003 -0.00003 2.66726 R2 2.61290 0.00001 0.00000 0.00011 0.00011 2.61302 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61313 -0.00001 0.00000 -0.00007 -0.00007 2.61307 R5 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R6 2.86234 -0.00001 0.00000 -0.00009 -0.00009 2.86225 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.34489 0.00003 0.00000 0.00247 0.00247 4.34736 R9 2.94352 0.00002 0.00000 0.00005 0.00005 2.94357 R10 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86215 -0.00001 0.00000 0.00006 0.00006 2.86221 R13 2.07558 0.00000 0.00000 -0.00004 -0.00004 2.07554 R14 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.35205 0.00000 0.00000 -0.00221 -0.00221 4.34984 R17 2.61424 -0.00001 0.00000 -0.00002 -0.00002 2.61422 R18 2.63285 -0.00008 0.00000 -0.00064 -0.00064 2.63222 R19 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R20 2.63179 0.00001 0.00000 0.00023 0.00023 2.63201 R21 2.04352 0.00000 0.00000 0.00002 0.00002 2.04353 R22 2.08730 0.00000 0.00000 -0.00005 -0.00005 2.08725 R23 2.06650 0.00000 0.00000 0.00004 0.00004 2.06654 R24 2.68365 0.00011 0.00000 0.00070 0.00070 2.68436 R25 2.68501 -0.00013 0.00000 -0.00057 -0.00057 2.68445 A1 2.06927 -0.00001 0.00000 -0.00026 -0.00026 2.06901 A2 2.09015 0.00000 0.00000 0.00008 0.00008 2.09023 A3 2.09645 0.00000 0.00000 0.00018 0.00018 2.09663 A4 2.06862 0.00001 0.00000 0.00022 0.00022 2.06884 A5 2.09032 0.00000 0.00000 -0.00006 -0.00006 2.09026 A6 2.09693 0.00000 0.00000 -0.00017 -0.00017 2.09675 A7 2.10526 0.00001 0.00000 0.00057 0.00056 2.10582 A8 2.07709 0.00000 0.00000 -0.00008 -0.00008 2.07701 A9 1.69934 0.00000 0.00000 -0.00040 -0.00040 1.69894 A10 2.02384 -0.00001 0.00000 -0.00013 -0.00013 2.02371 A11 1.64535 0.00000 0.00000 -0.00105 -0.00106 1.64429 A12 1.73523 0.00000 0.00000 0.00061 0.00061 1.73584 A13 1.96930 0.00000 0.00000 -0.00010 -0.00011 1.96919 A14 1.92303 0.00000 0.00000 -0.00020 -0.00020 1.92283 A15 1.88550 0.00000 0.00000 0.00033 0.00033 1.88583 A16 1.93662 0.00000 0.00000 0.00004 0.00004 1.93667 A17 1.90547 0.00001 0.00000 0.00012 0.00012 1.90559 A18 1.83848 0.00000 0.00000 -0.00018 -0.00018 1.83830 A19 1.96908 0.00000 0.00000 0.00007 0.00006 1.96915 A20 1.93674 0.00000 0.00000 -0.00003 -0.00003 1.93672 A21 1.90554 0.00001 0.00000 0.00007 0.00007 1.90560 A22 1.92258 0.00000 0.00000 0.00011 0.00011 1.92269 A23 1.88637 0.00000 0.00000 -0.00030 -0.00030 1.88607 A24 1.83811 0.00000 0.00000 0.00008 0.00007 1.83819 A25 2.10680 0.00000 0.00000 -0.00055 -0.00055 2.10625 A26 2.07686 0.00000 0.00000 0.00012 0.00012 2.07698 A27 1.69759 0.00000 0.00000 0.00079 0.00079 1.69838 A28 2.02371 0.00000 0.00000 -0.00004 -0.00004 2.02367 A29 1.64259 0.00000 0.00000 0.00084 0.00084 1.64343 A30 1.73695 0.00000 0.00000 -0.00054 -0.00054 1.73641 A31 1.86931 -0.00001 0.00000 -0.00065 -0.00065 1.86866 A32 1.78401 -0.00002 0.00000 0.00090 0.00090 1.78491 A33 1.54662 0.00002 0.00000 -0.00059 -0.00059 1.54603 A34 1.90109 0.00004 0.00000 0.00044 0.00044 1.90152 A35 2.22090 -0.00002 0.00000 -0.00006 -0.00006 2.22083 A36 2.03268 -0.00002 0.00000 -0.00014 -0.00014 2.03255 A37 1.86745 0.00001 0.00000 0.00062 0.00062 1.86807 A38 1.78520 0.00000 0.00000 0.00017 0.00017 1.78537 A39 1.54484 0.00000 0.00000 0.00068 0.00068 1.54552 A40 1.90176 -0.00002 0.00000 -0.00014 -0.00014 1.90162 A41 2.22125 0.00001 0.00000 -0.00019 -0.00019 2.22106 A42 2.03311 0.00000 0.00000 -0.00049 -0.00049 2.03262 A43 1.93021 0.00000 0.00000 -0.00016 -0.00016 1.93004 A44 1.91803 0.00001 0.00000 -0.00005 -0.00005 1.91798 A45 1.91799 -0.00004 0.00000 -0.00009 -0.00009 1.91790 A46 1.91261 -0.00002 0.00000 -0.00039 -0.00039 1.91222 A47 1.91177 0.00001 0.00000 0.00041 0.00041 1.91219 A48 1.87233 0.00003 0.00000 0.00030 0.00030 1.87262 A49 1.84710 -0.00005 0.00000 0.00013 0.00012 1.84722 A50 1.84661 0.00001 0.00000 0.00059 0.00058 1.84719 D1 -0.00085 0.00000 0.00000 0.00067 0.00067 -0.00018 D2 2.89220 0.00000 0.00000 0.00060 0.00060 2.89280 D3 -2.89384 0.00000 0.00000 0.00061 0.00061 -2.89323 D4 -0.00078 0.00000 0.00000 0.00054 0.00054 -0.00024 D5 0.57989 -0.00001 0.00000 0.00082 0.00082 0.58071 D6 -2.98655 0.00000 0.00000 -0.00043 -0.00043 -2.98697 D7 -1.15142 0.00000 0.00000 -0.00055 -0.00055 -1.15196 D8 -2.81123 -0.00001 0.00000 0.00087 0.00087 -2.81036 D9 -0.09449 0.00000 0.00000 -0.00038 -0.00038 -0.09486 D10 1.74064 0.00000 0.00000 -0.00050 -0.00050 1.74015 D11 -0.58202 0.00000 0.00000 0.00063 0.00064 -0.58139 D12 2.98753 0.00001 0.00000 -0.00028 -0.00028 2.98725 D13 1.15329 0.00000 0.00000 -0.00073 -0.00074 1.15256 D14 2.80908 0.00000 0.00000 0.00068 0.00068 2.80976 D15 0.09545 0.00001 0.00000 -0.00023 -0.00023 0.09521 D16 -1.73879 0.00000 0.00000 -0.00069 -0.00069 -1.73948 D17 0.55559 0.00000 0.00000 -0.00360 -0.00360 0.55199 D18 2.73080 0.00000 0.00000 -0.00377 -0.00377 2.72702 D19 -1.55254 -0.00001 0.00000 -0.00391 -0.00391 -1.55645 D20 -3.00153 -0.00001 0.00000 -0.00270 -0.00270 -3.00424 D21 -0.82633 -0.00001 0.00000 -0.00288 -0.00288 -0.82920 D22 1.17352 -0.00001 0.00000 -0.00302 -0.00302 1.17050 D23 -1.21002 0.00000 0.00000 -0.00259 -0.00258 -1.21260 D24 0.96519 0.00000 0.00000 -0.00276 -0.00276 0.96243 D25 2.96503 -0.00001 0.00000 -0.00290 -0.00290 2.96214 D26 -0.99434 -0.00001 0.00000 -0.00157 -0.00157 -0.99592 D27 1.00308 0.00002 0.00000 -0.00094 -0.00094 1.00214 D28 3.04161 0.00000 0.00000 -0.00114 -0.00114 3.04047 D29 1.12881 0.00000 0.00000 -0.00127 -0.00127 1.12754 D30 3.12624 0.00003 0.00000 -0.00064 -0.00064 3.12560 D31 -1.11842 0.00001 0.00000 -0.00084 -0.00084 -1.11926 D32 -3.10860 -0.00001 0.00000 -0.00154 -0.00154 -3.11014 D33 -1.11117 0.00002 0.00000 -0.00091 -0.00091 -1.11208 D34 0.92735 0.00000 0.00000 -0.00111 -0.00111 0.92624 D35 -0.00659 0.00000 0.00000 0.00476 0.00476 -0.00182 D36 2.16051 0.00000 0.00000 0.00494 0.00494 2.16545 D37 -2.10429 0.00000 0.00000 0.00505 0.00505 -2.09924 D38 -2.17434 0.00001 0.00000 0.00507 0.00507 -2.16928 D39 -0.00724 0.00000 0.00000 0.00525 0.00525 -0.00200 D40 2.01114 0.00001 0.00000 0.00536 0.00536 2.01650 D41 2.09011 0.00000 0.00000 0.00520 0.00520 2.09531 D42 -2.02597 0.00000 0.00000 0.00537 0.00537 -2.02060 D43 -0.00759 0.00000 0.00000 0.00549 0.00549 -0.00210 D44 -0.54536 0.00000 0.00000 -0.00377 -0.00377 -0.54913 D45 3.00878 0.00000 0.00000 -0.00260 -0.00260 3.00618 D46 1.21678 0.00000 0.00000 -0.00243 -0.00243 1.21436 D47 -2.72022 0.00000 0.00000 -0.00387 -0.00387 -2.72409 D48 0.83392 -0.00001 0.00000 -0.00270 -0.00270 0.83122 D49 -0.95808 0.00000 0.00000 -0.00253 -0.00253 -0.96061 D50 1.56332 0.00001 0.00000 -0.00385 -0.00385 1.55946 D51 -1.16573 0.00000 0.00000 -0.00268 -0.00268 -1.16842 D52 -2.95773 0.00000 0.00000 -0.00251 -0.00251 -2.96024 D53 0.99867 -0.00001 0.00000 -0.00168 -0.00169 0.99698 D54 -0.99932 0.00001 0.00000 -0.00184 -0.00184 -1.00116 D55 -3.03797 0.00000 0.00000 -0.00151 -0.00151 -3.03948 D56 -1.12524 -0.00001 0.00000 -0.00142 -0.00142 -1.12665 D57 -3.12323 0.00001 0.00000 -0.00157 -0.00157 -3.12479 D58 1.12131 0.00000 0.00000 -0.00124 -0.00124 1.12007 D59 3.11264 0.00000 0.00000 -0.00147 -0.00148 3.11117 D60 1.11465 0.00001 0.00000 -0.00163 -0.00163 1.11303 D61 -0.92400 0.00001 0.00000 -0.00130 -0.00130 -0.92529 D62 -0.00263 0.00001 0.00000 0.00197 0.00197 -0.00066 D63 1.91538 0.00001 0.00000 0.00239 0.00239 1.91777 D64 -1.77324 0.00000 0.00000 0.00063 0.00063 -1.77261 D65 -1.91985 0.00002 0.00000 0.00104 0.00104 -1.91881 D66 -0.00184 0.00002 0.00000 0.00147 0.00147 -0.00037 D67 2.59272 0.00001 0.00000 -0.00029 -0.00029 2.59243 D68 1.77177 0.00002 0.00000 0.00060 0.00060 1.77237 D69 -2.59341 0.00002 0.00000 0.00102 0.00102 -2.59239 D70 0.00115 0.00001 0.00000 -0.00074 -0.00074 0.00042 D71 -2.16186 0.00001 0.00000 0.00122 0.00123 -2.16063 D72 -0.18789 0.00001 0.00000 0.00108 0.00108 -0.18681 D73 2.47030 0.00000 0.00000 0.00147 0.00147 2.47177 D74 2.16336 0.00000 0.00000 -0.00256 -0.00256 2.16080 D75 0.19067 -0.00001 0.00000 -0.00328 -0.00328 0.18739 D76 -2.47011 -0.00001 0.00000 -0.00183 -0.00183 -2.47194 D77 -1.78028 0.00001 0.00000 -0.00316 -0.00316 -1.78344 D78 2.37849 0.00001 0.00000 -0.00267 -0.00267 2.37582 D79 0.30434 -0.00001 0.00000 -0.00312 -0.00312 0.30122 D80 1.77924 0.00003 0.00000 0.00402 0.00402 1.78326 D81 -2.38009 0.00001 0.00000 0.00402 0.00402 -2.37607 D82 -0.30540 0.00001 0.00000 0.00395 0.00395 -0.30144 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009086 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-4.778658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785955 -0.705803 1.529408 2 6 0 0.785230 0.705648 1.529204 3 6 0 1.107344 1.366210 0.357893 4 6 0 2.115712 0.778884 -0.607702 5 6 0 2.115367 -0.778785 -0.608486 6 6 0 1.108498 -1.366566 0.358360 7 1 0 0.319771 -1.245536 2.349837 8 1 0 0.318301 1.245167 2.349346 9 1 0 0.969429 2.445074 0.305085 10 1 0 1.945455 1.172365 -1.618879 11 1 0 1.942918 -1.171230 -1.619711 12 1 0 0.971380 -2.445556 0.306010 13 1 0 3.112826 1.139535 -0.319804 14 1 0 3.112922 -1.140176 -0.323048 15 6 0 -0.716449 0.691411 -0.871264 16 6 0 -0.716971 -0.691975 -0.870885 17 6 0 -2.579081 0.000588 0.173435 18 1 0 -3.467852 0.000457 -0.482357 19 1 0 -2.877554 0.001066 1.225479 20 8 0 -1.780573 1.144346 -0.094938 21 8 0 -1.781031 -1.143769 -0.093997 22 1 0 -0.388167 1.345553 -1.667359 23 1 0 -0.388911 -1.346986 -1.666338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411451 0.000000 3 C 2.401869 1.382776 0.000000 4 C 2.922291 2.518315 1.514639 0.000000 5 C 2.518581 2.922759 2.559492 1.557669 0.000000 6 C 1.382749 2.401968 2.732776 2.559436 1.514617 7 H 1.087081 2.167305 3.377770 4.008830 3.491947 8 H 2.167321 1.087077 2.145490 3.491738 4.009314 9 H 3.385358 2.134947 1.088925 2.218858 3.541335 10 H 3.844953 3.387385 2.155837 1.098314 2.203804 11 H 3.387054 3.844291 3.323808 2.203852 1.098330 12 H 2.134907 3.385402 3.814543 3.541381 2.218814 13 H 3.498454 3.004129 2.128994 1.098723 2.181333 14 H 3.005835 3.500865 3.281462 2.181341 1.098724 15 C 3.157950 2.831517 2.300522 2.845742 3.201517 16 C 2.832028 3.157591 3.012331 3.202621 2.845791 17 C 3.696095 3.695105 3.935565 4.822551 4.822517 18 H 4.758243 4.757349 4.848063 5.638957 5.638746 19 H 3.743440 3.742282 4.300667 5.375710 5.375952 20 O 3.556489 3.068165 2.931611 3.946837 4.374988 21 O 3.068661 3.555393 3.853168 4.375511 3.947130 22 H 3.975668 3.464729 2.517662 2.777300 3.449885 23 H 3.464710 3.975349 3.701043 3.451546 2.777285 6 7 8 9 10 6 C 0.000000 7 H 2.145395 0.000000 8 H 3.377808 2.490703 0.000000 9 H 3.814548 4.268919 2.458200 0.000000 10 H 3.325079 4.923394 4.289492 2.504806 0.000000 11 H 2.155732 4.289223 4.922577 4.210721 2.343597 12 H 1.088927 2.458022 4.268861 4.890631 4.212289 13 H 3.279906 4.540562 3.865862 2.586323 1.746834 14 H 2.129152 3.867442 4.543287 4.224113 2.896551 15 C 3.012918 3.898847 3.427781 2.702095 2.806418 16 C 2.301837 3.428456 3.897972 3.750723 3.335232 17 C 3.937201 3.833131 3.831238 4.311005 5.005685 18 H 4.849591 4.890798 4.889048 5.126956 5.654109 19 H 4.302433 3.611245 3.608927 4.649686 5.720467 20 O 3.854464 4.012469 3.223346 3.068293 4.025726 21 O 2.933197 3.224291 4.010503 4.539173 4.645045 22 H 3.701234 4.832471 4.079594 2.634871 2.340542 23 H 2.518337 4.079483 4.831679 4.484564 3.434916 11 12 13 14 15 11 H 0.000000 12 H 2.505233 0.000000 13 H 2.897944 4.222595 0.000000 14 H 1.746771 2.585717 2.279713 0.000000 15 C 3.331942 3.751707 3.894647 4.280109 0.000000 16 C 2.804538 2.703823 4.280825 3.894751 1.383385 17 C 5.003699 4.313581 5.825658 5.826383 2.244556 18 H 5.651801 5.129453 6.680512 6.680794 2.863369 19 H 5.718946 4.652492 6.290363 6.291755 3.089221 20 O 4.642328 4.541080 4.898566 5.405310 1.392909 21 O 4.024470 3.070900 5.405026 4.899312 2.259505 22 H 3.430805 4.484981 3.757033 4.499294 1.081405 23 H 2.338908 2.635793 4.500900 3.756333 2.212348 16 17 18 19 20 16 C 0.000000 17 C 2.244483 0.000000 18 H 2.863173 1.104526 0.000000 19 H 3.089202 1.093565 1.806974 0.000000 20 O 2.259517 1.420500 2.074966 2.062512 0.000000 21 O 1.392802 1.420548 2.074955 2.062530 2.288115 22 H 2.212239 3.161891 3.563421 4.046382 2.109926 23 H 1.081392 3.161893 3.563325 4.046381 3.257723 21 22 23 21 O 0.000000 22 H 3.257646 0.000000 23 H 2.109870 2.692539 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 -0.814791 0.706316 1.466580 2 6 0 -0.813760 -0.705135 1.467033 3 6 0 -1.102141 -1.366289 0.287295 4 6 0 -2.082638 -0.779619 -0.706976 5 6 0 -2.082601 0.778049 -0.708452 6 6 0 -1.103887 1.366487 0.286498 7 1 0 -0.372348 1.246519 2.299749 8 1 0 -0.370337 -1.244184 2.300422 9 1 0 -0.962546 -2.445146 0.238935 10 1 0 -1.883480 -1.173512 -1.712700 11 1 0 -1.881417 1.170084 -1.714515 12 1 0 -0.965559 2.445484 0.237600 13 1 0 -3.087493 -1.140366 -0.447518 14 1 0 -3.087979 1.139343 -0.451791 15 6 0 0.755878 -0.691627 -0.889563 16 6 0 0.756096 0.691759 -0.889792 17 6 0 2.587759 0.000078 0.207610 18 1 0 3.494901 0.000118 -0.422525 19 1 0 2.856056 0.000135 1.267752 20 8 0 1.797486 -1.143978 -0.082949 21 8 0 1.797433 1.144137 -0.083027 22 1 0 0.450611 -1.346196 -1.694415 23 1 0 0.450756 1.346342 -1.694587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533619 0.9988886 0.9272993 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 649.1245021460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000504 0.000043 0.000190 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586505 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000006556 -0.000003204 -0.000007083 2 6 -0.000004875 -0.000000133 -0.000001960 3 6 0.000006921 0.000008601 0.000005930 4 6 -0.000001165 -0.000001329 -0.000003272 5 6 -0.000004380 0.000002946 -0.000003015 6 6 0.000001391 -0.000005003 0.000008686 7 1 -0.000003012 0.000000593 -0.000001608 8 1 -0.000002071 -0.000001403 -0.000001731 9 1 0.000007379 0.000001541 0.000007913 10 1 -0.000004833 -0.000002467 -0.000000973 11 1 0.000000653 0.000001533 -0.000001442 12 1 0.000000826 -0.000000526 0.000001538 13 1 -0.000000569 0.000001967 -0.000005014 14 1 -0.000001608 -0.000000480 0.000000913 15 6 -0.000012100 -0.000007569 -0.000009442 16 6 -0.000002106 0.000004258 -0.000018467 17 6 -0.000000799 -0.000002889 0.000005758 18 1 -0.000000930 0.000001259 0.000001540 19 1 -0.000000678 -0.000001542 0.000005848 20 8 0.000014538 0.000001016 0.000005174 21 8 0.000013405 0.000004803 0.000015158 22 1 -0.000003380 -0.000003907 -0.000004709 23 1 0.000003947 0.000001937 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018467 RMS 0.000005561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017307 RMS 0.000004136 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 --- -0.03867 0.00052 0.00219 0.00375 0.00541 Eigenvalues --- 0.01344 0.01446 0.01498 0.01615 0.02287 Eigenvalues --- 0.02441 0.02538 0.02857 0.03185 0.03501 Eigenvalues --- 0.03623 0.04079 0.04362 0.04628 0.05162 Eigenvalues --- 0.05191 0.05473 0.06799 0.07190 0.07475 Eigenvalues --- 0.07503 0.07958 0.08520 0.09096 0.09502 Eigenvalues --- 0.09602 0.10288 0.10657 0.10985 0.11807 Eigenvalues --- 0.11867 0.12652 0.14569 0.18599 0.18948 Eigenvalues --- 0.23077 0.25500 0.25821 0.25893 0.28663 Eigenvalues --- 0.29185 0.29884 0.30415 0.31512 0.31910 Eigenvalues --- 0.31954 0.32789 0.34013 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.38069 0.38793 0.39379 Eigenvalues --- 0.41548 0.41593 0.43846 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D76 1 -0.56811 -0.55947 -0.17525 0.17156 0.15319 D73 R17 D5 D11 D64 1 -0.15028 0.12141 0.11696 -0.11628 -0.11498 RFO step: Lambda0=1.564080827D-09 Lambda=-1.01531442D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084836 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 0.00000 0.00000 -0.00002 -0.00002 2.66724 R2 2.61302 0.00000 0.00000 0.00004 0.00004 2.61306 R3 2.05428 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 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34736 0.00000 0.00000 0.00104 0.00104 4.34840 R9 2.94357 0.00000 0.00000 0.00000 0.00000 2.94356 R10 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R13 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34984 -0.00001 0.00000 -0.00147 -0.00147 4.34837 R17 2.61422 -0.00001 0.00000 0.00002 0.00002 2.61424 R18 2.63222 -0.00001 0.00000 -0.00010 -0.00010 2.63212 R19 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R20 2.63201 0.00000 0.00000 0.00012 0.00012 2.63213 R21 2.04353 0.00000 0.00000 0.00002 0.00002 2.04356 R22 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R23 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R24 2.68436 0.00000 0.00000 -0.00003 -0.00003 2.68433 R25 2.68445 0.00000 0.00000 0.00001 0.00001 2.68446 A1 2.06901 0.00000 0.00000 -0.00009 -0.00009 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09663 0.00000 0.00000 0.00006 0.00006 2.09670 A4 2.06884 0.00000 0.00000 0.00010 0.00010 2.06894 A5 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09675 0.00000 0.00000 -0.00008 -0.00008 2.09668 A7 2.10582 0.00000 0.00000 0.00029 0.00029 2.10611 A8 2.07701 0.00000 0.00000 -0.00004 -0.00004 2.07697 A9 1.69894 -0.00001 0.00000 -0.00043 -0.00043 1.69850 A10 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02367 A11 1.64429 0.00000 0.00000 -0.00044 -0.00044 1.64385 A12 1.73584 0.00001 0.00000 0.00037 0.00037 1.73621 A13 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A14 1.92283 0.00000 0.00000 -0.00011 -0.00011 1.92272 A15 1.88583 0.00000 0.00000 0.00016 0.00016 1.88599 A16 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A17 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A18 1.83830 0.00000 0.00000 -0.00007 -0.00007 1.83823 A19 1.96915 0.00000 0.00000 0.00003 0.00003 1.96917 A20 1.93672 0.00000 0.00000 -0.00005 -0.00005 1.93667 A21 1.90560 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92269 0.00000 0.00000 0.00007 0.00007 1.92276 A23 1.88607 0.00000 0.00000 -0.00013 -0.00013 1.88594 A24 1.83819 0.00000 0.00000 0.00007 0.00007 1.83826 A25 2.10625 0.00000 0.00000 -0.00024 -0.00024 2.10601 A26 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07696 A27 1.69838 -0.00001 0.00000 0.00019 0.00019 1.69857 A28 2.02367 0.00000 0.00000 0.00003 0.00003 2.02370 A29 1.64343 0.00000 0.00000 0.00055 0.00055 1.64398 A30 1.73641 0.00000 0.00000 -0.00018 -0.00018 1.73623 A31 1.86866 0.00000 0.00000 -0.00028 -0.00028 1.86838 A32 1.78491 -0.00001 0.00000 0.00004 0.00004 1.78495 A33 1.54603 0.00001 0.00000 -0.00017 -0.00017 1.54586 A34 1.90152 0.00000 0.00000 0.00001 0.00001 1.90153 A35 2.22083 0.00000 0.00000 0.00012 0.00012 2.22095 A36 2.03255 0.00000 0.00000 0.00011 0.00011 2.03265 A37 1.86807 0.00001 0.00000 0.00031 0.00031 1.86838 A38 1.78537 -0.00002 0.00000 -0.00053 -0.00053 1.78484 A39 1.54552 0.00000 0.00000 0.00056 0.00056 1.54608 A40 1.90162 0.00000 0.00000 -0.00004 -0.00004 1.90157 A41 2.22106 0.00000 0.00000 -0.00020 -0.00020 2.22086 A42 2.03262 0.00001 0.00000 0.00001 0.00001 2.03263 A43 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A44 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91795 A45 1.91790 0.00000 0.00000 0.00005 0.00005 1.91796 A46 1.91222 0.00000 0.00000 0.00001 0.00001 1.91223 A47 1.91219 0.00000 0.00000 -0.00001 -0.00001 1.91217 A48 1.87262 0.00000 0.00000 -0.00003 -0.00003 1.87259 A49 1.84722 0.00000 0.00000 0.00000 0.00000 1.84722 A50 1.84719 0.00000 0.00000 -0.00002 -0.00002 1.84717 D1 -0.00018 0.00000 0.00000 0.00024 0.00024 0.00006 D2 2.89280 0.00000 0.00000 0.00025 0.00025 2.89305 D3 -2.89323 0.00000 0.00000 0.00028 0.00028 -2.89295 D4 -0.00024 0.00000 0.00000 0.00029 0.00029 0.00004 D5 0.58071 -0.00001 0.00000 0.00034 0.00034 0.58105 D6 -2.98697 0.00000 0.00000 -0.00027 -0.00027 -2.98724 D7 -1.15196 0.00000 0.00000 -0.00037 -0.00037 -1.15234 D8 -2.81036 -0.00001 0.00000 0.00029 0.00029 -2.81007 D9 -0.09486 0.00000 0.00000 -0.00032 -0.00032 -0.09518 D10 1.74015 0.00000 0.00000 -0.00042 -0.00042 1.73972 D11 -0.58139 0.00000 0.00000 0.00047 0.00047 -0.58092 D12 2.98725 0.00000 0.00000 -0.00010 -0.00010 2.98715 D13 1.15256 0.00000 0.00000 -0.00025 -0.00025 1.15231 D14 2.80976 0.00000 0.00000 0.00046 0.00046 2.81022 D15 0.09521 0.00000 0.00000 -0.00011 -0.00011 0.09510 D16 -1.73948 0.00000 0.00000 -0.00026 -0.00026 -1.73974 D17 0.55199 -0.00001 0.00000 -0.00183 -0.00183 0.55017 D18 2.72702 -0.00001 0.00000 -0.00191 -0.00191 2.72511 D19 -1.55645 -0.00001 0.00000 -0.00196 -0.00196 -1.55842 D20 -3.00424 0.00000 0.00000 -0.00128 -0.00128 -3.00551 D21 -0.82920 0.00000 0.00000 -0.00136 -0.00136 -0.83057 D22 1.17050 0.00000 0.00000 -0.00141 -0.00141 1.16909 D23 -1.21260 0.00000 0.00000 -0.00110 -0.00110 -1.21370 D24 0.96243 0.00000 0.00000 -0.00118 -0.00118 0.96125 D25 2.96214 0.00000 0.00000 -0.00123 -0.00123 2.96090 D26 -0.99592 0.00000 0.00000 -0.00076 -0.00076 -0.99667 D27 1.00214 0.00000 0.00000 -0.00084 -0.00084 1.00131 D28 3.04047 0.00000 0.00000 -0.00076 -0.00076 3.03970 D29 1.12754 0.00000 0.00000 -0.00062 -0.00062 1.12692 D30 3.12560 0.00000 0.00000 -0.00070 -0.00070 3.12490 D31 -1.11926 0.00000 0.00000 -0.00062 -0.00062 -1.11988 D32 -3.11014 0.00000 0.00000 -0.00069 -0.00069 -3.11083 D33 -1.11208 0.00000 0.00000 -0.00077 -0.00077 -1.11285 D34 0.92624 0.00000 0.00000 -0.00069 -0.00069 0.92555 D35 -0.00182 0.00000 0.00000 0.00226 0.00226 0.00043 D36 2.16545 0.00000 0.00000 0.00233 0.00233 2.16778 D37 -2.09924 0.00000 0.00000 0.00240 0.00240 -2.09684 D38 -2.16928 0.00000 0.00000 0.00241 0.00241 -2.16687 D39 -0.00200 0.00000 0.00000 0.00248 0.00248 0.00048 D40 2.01650 0.00000 0.00000 0.00255 0.00255 2.01904 D41 2.09531 0.00000 0.00000 0.00247 0.00247 2.09778 D42 -2.02060 0.00000 0.00000 0.00254 0.00254 -2.01805 D43 -0.00210 0.00000 0.00000 0.00261 0.00261 0.00051 D44 -0.54913 0.00000 0.00000 -0.00170 -0.00170 -0.55083 D45 3.00618 0.00000 0.00000 -0.00110 -0.00110 3.00508 D46 1.21436 0.00000 0.00000 -0.00118 -0.00118 1.21317 D47 -2.72409 0.00000 0.00000 -0.00171 -0.00171 -2.72580 D48 0.83122 0.00000 0.00000 -0.00111 -0.00111 0.83011 D49 -0.96061 0.00000 0.00000 -0.00119 -0.00119 -0.96180 D50 1.55946 0.00000 0.00000 -0.00176 -0.00176 1.55770 D51 -1.16842 0.00000 0.00000 -0.00116 -0.00116 -1.16957 D52 -2.96024 0.00000 0.00000 -0.00124 -0.00124 -2.96148 D53 0.99698 0.00000 0.00000 -0.00067 -0.00067 0.99632 D54 -1.00116 0.00001 0.00000 -0.00051 -0.00051 -1.00166 D55 -3.03948 0.00000 0.00000 -0.00060 -0.00060 -3.04008 D56 -1.12665 0.00000 0.00000 -0.00056 -0.00056 -1.12722 D57 -3.12479 0.00001 0.00000 -0.00040 -0.00040 -3.12520 D58 1.12007 0.00000 0.00000 -0.00050 -0.00050 1.11957 D59 3.11117 0.00000 0.00000 -0.00069 -0.00069 3.11048 D60 1.11303 0.00000 0.00000 -0.00053 -0.00053 1.11250 D61 -0.92529 0.00000 0.00000 -0.00062 -0.00062 -0.92592 D62 -0.00066 0.00000 0.00000 0.00086 0.00086 0.00020 D63 1.91777 -0.00002 0.00000 0.00038 0.00038 1.91815 D64 -1.77261 -0.00001 0.00000 -0.00006 -0.00006 -1.77268 D65 -1.91881 0.00002 0.00000 0.00095 0.00095 -1.91786 D66 -0.00037 0.00000 0.00000 0.00047 0.00047 0.00010 D67 2.59243 0.00001 0.00000 0.00002 0.00002 2.59245 D68 1.77237 0.00001 0.00000 0.00045 0.00045 1.77282 D69 -2.59239 -0.00001 0.00000 -0.00003 -0.00003 -2.59241 D70 0.00042 0.00000 0.00000 -0.00047 -0.00047 -0.00006 D71 -2.16063 0.00001 0.00000 -0.00023 -0.00023 -2.16086 D72 -0.18681 0.00000 0.00000 -0.00052 -0.00052 -0.18733 D73 2.47177 0.00000 0.00000 -0.00008 -0.00008 2.47170 D74 2.16080 0.00000 0.00000 -0.00014 -0.00014 2.16066 D75 0.18739 0.00000 0.00000 -0.00022 -0.00022 0.18717 D76 -2.47194 0.00000 0.00000 0.00024 0.00024 -2.47170 D77 -1.78344 0.00000 0.00000 0.00035 0.00035 -1.78309 D78 2.37582 0.00000 0.00000 0.00035 0.00035 2.37617 D79 0.30122 0.00000 0.00000 0.00038 0.00038 0.30161 D80 1.78326 0.00000 0.00000 -0.00012 -0.00012 1.78315 D81 -2.37607 0.00000 0.00000 -0.00008 -0.00008 -2.37614 D82 -0.30144 0.00000 0.00000 -0.00010 -0.00010 -0.30154 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004110 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-4.998322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785250 -0.705677 1.529193 2 6 0 0.785415 0.705763 1.529158 3 6 0 1.107980 1.366375 0.358009 4 6 0 2.115521 0.778700 -0.608218 5 6 0 2.115620 -0.778968 -0.607926 6 6 0 1.107734 -1.366408 0.358085 7 1 0 0.318458 -1.245225 2.349396 8 1 0 0.318786 1.245465 2.349352 9 1 0 0.970621 2.445324 0.305436 10 1 0 1.943961 1.171449 -1.619469 11 1 0 1.944598 -1.172108 -1.619112 12 1 0 0.970206 -2.445338 0.305586 13 1 0 3.112880 1.139863 -0.321808 14 1 0 3.112881 -1.139891 -0.320873 15 6 0 -0.716645 0.691798 -0.871067 16 6 0 -0.716637 -0.691598 -0.871208 17 6 0 -2.578834 0.000007 0.173666 18 1 0 -3.467624 0.000142 -0.482107 19 1 0 -2.877273 -0.000169 1.225723 20 8 0 -1.780519 1.144030 -0.094079 21 8 0 -1.780571 -1.144056 -0.094422 22 1 0 -0.388641 1.346466 -1.666837 23 1 0 -0.388645 -1.346020 -1.667190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401921 1.382767 0.000000 4 C 2.922588 2.518507 1.514627 0.000000 5 C 2.518439 2.922499 2.559465 1.557667 0.000000 6 C 1.382771 2.401915 2.732783 2.559466 1.514628 7 H 1.087078 2.167301 3.377783 4.009137 3.491839 8 H 2.167304 1.087078 2.145435 3.491897 4.009044 9 H 3.385373 2.134916 1.088927 2.218828 3.541371 10 H 3.844514 3.387173 2.155755 1.098323 2.203817 11 H 3.387251 3.844698 3.324580 2.203808 1.098319 12 H 2.134911 3.385368 3.814562 3.541356 2.218844 13 H 3.500012 3.005264 2.129104 1.098723 2.181353 14 H 3.004855 3.499450 3.280530 2.181349 1.098724 15 C 3.157511 2.831512 2.301074 2.845665 3.202206 16 C 2.831570 3.157615 3.012550 3.201884 2.845809 17 C 3.694929 3.695080 3.936184 4.822310 4.822404 18 H 4.757146 4.757249 4.848560 5.638578 5.638745 19 H 3.742179 3.742418 4.301466 5.375683 5.375665 20 O 3.555221 3.067734 2.932107 3.946763 4.375141 21 O 3.067856 3.555577 3.853659 4.374987 3.946806 22 H 3.975414 3.464576 2.517990 2.777384 3.451098 23 H 3.464814 3.975534 3.701136 3.450610 2.777576 6 7 8 9 10 6 C 0.000000 7 H 2.145451 0.000000 8 H 3.377790 2.490690 0.000000 9 H 3.814560 4.268868 2.458077 0.000000 10 H 3.324261 4.922850 4.289313 2.505076 0.000000 11 H 2.155784 4.289374 4.923071 4.211689 2.343557 12 H 1.088926 2.458090 4.268882 4.890662 4.211316 13 H 3.280893 4.542330 3.866937 2.585911 1.746795 14 H 2.129063 3.866553 4.541695 4.223187 2.897415 15 C 3.012538 3.898060 3.427793 2.702939 2.805173 16 C 2.301056 3.427858 3.898246 3.751214 3.333110 17 C 3.935973 3.831279 3.831576 4.312258 5.004326 18 H 4.848430 4.889045 4.889262 5.128075 5.652504 19 H 4.301126 3.609086 3.609562 4.651198 5.719449 20 O 3.853408 4.010587 3.222999 3.069487 4.024838 21 O 2.931980 3.223105 4.011128 4.540109 4.643217 22 H 3.701234 4.831871 4.079268 2.635326 2.339637 23 H 2.518195 4.079598 4.832066 4.484768 3.432343 11 12 13 14 15 11 H 0.000000 12 H 2.504999 0.000000 13 H 2.897083 4.223546 0.000000 14 H 1.746811 2.586058 2.279754 0.000000 15 C 3.334056 3.751213 3.894575 4.280545 0.000000 16 C 2.805784 2.702941 4.280338 3.894746 1.383396 17 C 5.004932 4.311937 5.825837 5.825766 2.244502 18 H 5.653237 5.127881 6.680396 6.680472 2.863138 19 H 5.719874 4.650656 6.290982 6.290697 3.089281 20 O 4.643998 4.539800 4.898697 5.404914 1.392858 21 O 4.025214 3.069220 5.404984 4.898690 2.259530 22 H 3.433583 4.484941 3.756652 4.500471 1.081401 23 H 2.340209 2.635683 4.500038 3.757092 2.212261 16 17 18 19 20 16 C 0.000000 17 C 2.244517 0.000000 18 H 2.863185 1.104530 0.000000 19 H 3.089262 1.093567 1.806986 0.000000 20 O 2.259492 1.420487 2.074938 2.062507 0.000000 21 O 1.392863 1.420555 2.075003 2.062527 2.288086 22 H 2.212309 3.161859 3.563188 4.046433 2.109947 23 H 1.081404 3.161877 3.563240 4.046422 3.257659 21 22 23 21 O 0.000000 22 H 3.257707 0.000000 23 H 2.109940 2.692486 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 -0.813726 0.705545 1.466841 2 6 0 -0.813870 -0.705895 1.466688 3 6 0 -1.102984 -1.366416 0.286786 4 6 0 -2.082642 -0.778675 -0.707662 5 6 0 -2.082770 0.778992 -0.707249 6 6 0 -1.102777 1.366366 0.287087 7 1 0 -0.370460 1.245032 2.300032 8 1 0 -0.370753 -1.245658 2.299780 9 1 0 -0.964170 -2.445360 0.238054 10 1 0 -1.882381 -1.171342 -1.713655 11 1 0 -1.883060 1.172215 -1.713130 12 1 0 -0.963827 2.445302 0.238607 13 1 0 -3.087739 -1.139873 -0.449766 14 1 0 -3.087797 1.139881 -0.448650 15 6 0 0.755854 -0.691720 -0.889840 16 6 0 0.755831 0.691676 -0.889870 17 6 0 2.587563 0.000008 0.207495 18 1 0 3.494646 -0.000064 -0.422732 19 1 0 2.855956 0.000103 1.267614 20 8 0 1.797203 -1.144002 -0.082941 21 8 0 1.797233 1.144084 -0.083100 22 1 0 0.450626 -1.346328 -1.694670 23 1 0 0.450604 1.346158 -1.694808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534174 0.9990268 0.9274089 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 649.1425764543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000055 0.000091 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) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002921 0.000000578 -0.000002388 2 6 0.000001840 -0.000000556 0.000000260 3 6 -0.000000772 0.000002168 0.000000246 4 6 0.000000645 -0.000001782 -0.000002112 5 6 -0.000001698 0.000002867 -0.000002262 6 6 0.000002852 -0.000002033 0.000003937 7 1 -0.000000106 0.000000275 -0.000000851 8 1 0.000000283 -0.000000516 -0.000000770 9 1 0.000002504 0.000000358 0.000002566 10 1 -0.000000430 -0.000000632 -0.000001465 11 1 -0.000001919 0.000000973 -0.000001078 12 1 0.000000620 -0.000000253 -0.000000260 13 1 -0.000000447 -0.000000399 -0.000000840 14 1 0.000000011 -0.000000060 -0.000002241 15 6 -0.000003629 -0.000003802 0.000002283 16 6 0.000000767 -0.000000348 -0.000006897 17 6 0.000002038 -0.000023489 0.000004216 18 1 0.000000780 -0.000003601 0.000001982 19 1 0.000000188 0.000002030 0.000002782 20 8 0.000009741 0.000016626 0.000001478 21 8 -0.000007316 0.000015185 0.000002057 22 1 -0.000003761 -0.000002384 -0.000002376 23 1 0.000000729 -0.000001205 0.000001731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023489 RMS 0.000004635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014651 RMS 0.000002143 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03837 0.00064 0.00256 0.00373 0.00537 Eigenvalues --- 0.01344 0.01430 0.01498 0.01613 0.02291 Eigenvalues --- 0.02445 0.02543 0.02818 0.03187 0.03478 Eigenvalues --- 0.03621 0.04079 0.04362 0.04627 0.05125 Eigenvalues --- 0.05192 0.05468 0.06418 0.07188 0.07458 Eigenvalues --- 0.07504 0.07958 0.08519 0.09059 0.09518 Eigenvalues --- 0.09598 0.10330 0.10657 0.10991 0.11807 Eigenvalues --- 0.11867 0.12660 0.14570 0.18599 0.18916 Eigenvalues --- 0.23078 0.25498 0.25810 0.25893 0.28661 Eigenvalues --- 0.29191 0.29884 0.30416 0.31512 0.31904 Eigenvalues --- 0.31942 0.32794 0.34012 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.38086 0.38793 0.39396 Eigenvalues --- 0.41550 0.41582 0.43843 Eigenvectors required to have negative eigenvalues: R8 R16 D67 D69 D73 1 -0.57001 -0.55561 -0.17529 0.17496 -0.14967 D76 R17 D11 D5 D68 1 0.14957 0.12110 -0.11718 0.11619 0.11289 RFO step: Lambda0=1.424244819D-10 Lambda=-1.02803754D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017295 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 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 2.61306 0.00000 0.00000 0.00000 0.00000 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 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34840 0.00000 0.00000 -0.00006 -0.00006 4.34833 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34837 0.00000 0.00000 -0.00002 -0.00002 4.34835 R17 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R18 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R19 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R20 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R21 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R22 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R23 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R24 2.68433 0.00001 0.00000 0.00010 0.00010 2.68443 R25 2.68446 -0.00001 0.00000 -0.00011 -0.00011 2.68435 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A5 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10611 0.00000 0.00000 -0.00003 -0.00003 2.10608 A8 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A9 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02369 A11 1.64385 0.00000 0.00000 0.00007 0.00007 1.64392 A12 1.73621 0.00000 0.00000 0.00004 0.00004 1.73625 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A15 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88598 A16 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93666 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A18 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A23 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A24 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 2.10601 0.00000 0.00000 0.00005 0.00005 2.10606 A26 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A27 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A28 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A29 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64394 A30 1.73623 0.00000 0.00000 0.00004 0.00004 1.73627 A31 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A32 1.78495 0.00000 0.00000 -0.00012 -0.00012 1.78482 A33 1.54586 0.00000 0.00000 0.00017 0.00017 1.54603 A34 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A35 2.22095 0.00000 0.00000 -0.00007 -0.00007 2.22088 A36 2.03265 0.00000 0.00000 0.00000 0.00000 2.03266 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A39 1.54608 0.00000 0.00000 -0.00002 -0.00002 1.54606 A40 1.90157 0.00000 0.00000 -0.00004 -0.00004 1.90153 A41 2.22086 0.00000 0.00000 0.00004 0.00004 2.22090 A42 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A43 1.93005 0.00000 0.00000 0.00001 0.00001 1.93006 A44 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A45 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A46 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91218 A47 1.91217 0.00000 0.00000 0.00005 0.00005 1.91222 A48 1.87259 0.00000 0.00000 -0.00001 -0.00001 1.87259 A49 1.84722 -0.00001 0.00000 -0.00006 -0.00006 1.84716 A50 1.84717 0.00000 0.00000 0.00002 0.00002 1.84719 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.89305 0.00000 0.00000 -0.00007 -0.00007 2.89298 D3 -2.89295 0.00000 0.00000 -0.00003 -0.00003 -2.89297 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 0.58105 0.00000 0.00000 -0.00009 -0.00009 0.58097 D6 -2.98724 0.00000 0.00000 -0.00001 -0.00001 -2.98725 D7 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D8 -2.81007 0.00000 0.00000 -0.00012 -0.00012 -2.81019 D9 -0.09518 0.00000 0.00000 -0.00004 -0.00004 -0.09522 D10 1.73972 0.00000 0.00000 -0.00004 -0.00004 1.73968 D11 -0.58092 0.00000 0.00000 -0.00002 -0.00002 -0.58094 D12 2.98715 0.00000 0.00000 0.00008 0.00008 2.98723 D13 1.15231 0.00000 0.00000 0.00004 0.00004 1.15235 D14 2.81022 0.00000 0.00000 -0.00001 -0.00001 2.81021 D15 0.09510 0.00000 0.00000 0.00009 0.00009 0.09520 D16 -1.73974 0.00000 0.00000 0.00006 0.00006 -1.73969 D17 0.55017 0.00000 0.00000 0.00026 0.00026 0.55042 D18 2.72511 0.00000 0.00000 0.00025 0.00025 2.72536 D19 -1.55842 0.00000 0.00000 0.00026 0.00026 -1.55815 D20 -3.00551 0.00000 0.00000 0.00015 0.00015 -3.00536 D21 -0.83057 0.00000 0.00000 0.00014 0.00014 -0.83042 D22 1.16909 0.00000 0.00000 0.00016 0.00016 1.16925 D23 -1.21370 0.00000 0.00000 0.00024 0.00024 -1.21347 D24 0.96125 0.00000 0.00000 0.00023 0.00023 0.96148 D25 2.96090 0.00000 0.00000 0.00024 0.00024 2.96115 D26 -0.99667 0.00000 0.00000 0.00017 0.00017 -0.99651 D27 1.00131 0.00000 0.00000 0.00015 0.00015 1.00145 D28 3.03970 0.00000 0.00000 0.00018 0.00018 3.03988 D29 1.12692 0.00000 0.00000 0.00014 0.00014 1.12707 D30 3.12490 0.00000 0.00000 0.00012 0.00012 3.12503 D31 -1.11988 0.00000 0.00000 0.00016 0.00016 -1.11973 D32 -3.11083 0.00000 0.00000 0.00018 0.00018 -3.11065 D33 -1.11285 0.00000 0.00000 0.00016 0.00016 -1.11269 D34 0.92555 0.00000 0.00000 0.00019 0.00019 0.92574 D35 0.00043 0.00000 0.00000 -0.00038 -0.00038 0.00006 D36 2.16778 0.00000 0.00000 -0.00041 -0.00041 2.16738 D37 -2.09684 0.00000 0.00000 -0.00042 -0.00042 -2.09725 D38 -2.16687 0.00000 0.00000 -0.00038 -0.00038 -2.16725 D39 0.00048 0.00000 0.00000 -0.00041 -0.00041 0.00007 D40 2.01904 0.00000 0.00000 -0.00042 -0.00042 2.01862 D41 2.09778 0.00000 0.00000 -0.00039 -0.00039 2.09739 D42 -2.01805 0.00000 0.00000 -0.00042 -0.00042 -2.01848 D43 0.00051 0.00000 0.00000 -0.00043 -0.00043 0.00008 D44 -0.55083 0.00000 0.00000 0.00032 0.00032 -0.55051 D45 3.00508 0.00000 0.00000 0.00024 0.00024 3.00532 D46 1.21317 0.00000 0.00000 0.00021 0.00021 1.21339 D47 -2.72580 0.00000 0.00000 0.00034 0.00034 -2.72547 D48 0.83011 0.00000 0.00000 0.00026 0.00026 0.83036 D49 -0.96180 0.00000 0.00000 0.00023 0.00023 -0.96157 D50 1.55770 0.00000 0.00000 0.00035 0.00035 1.55805 D51 -1.16957 0.00000 0.00000 0.00027 0.00027 -1.16931 D52 -2.96148 0.00000 0.00000 0.00024 0.00024 -2.96124 D53 0.99632 0.00000 0.00000 0.00020 0.00020 0.99651 D54 -1.00166 0.00000 0.00000 0.00025 0.00025 -1.00142 D55 -3.04008 0.00000 0.00000 0.00024 0.00024 -3.03984 D56 -1.12722 0.00000 0.00000 0.00016 0.00016 -1.12705 D57 -3.12520 0.00000 0.00000 0.00021 0.00021 -3.12498 D58 1.11957 0.00000 0.00000 0.00020 0.00020 1.11978 D59 3.11048 0.00000 0.00000 0.00019 0.00019 3.11067 D60 1.11250 0.00000 0.00000 0.00024 0.00024 1.11274 D61 -0.92592 0.00000 0.00000 0.00022 0.00022 -0.92569 D62 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D63 1.91815 0.00000 0.00000 -0.00023 -0.00023 1.91793 D64 -1.77268 0.00000 0.00000 -0.00019 -0.00019 -1.77286 D65 -1.91786 0.00000 0.00000 -0.00008 -0.00008 -1.91793 D66 0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D67 2.59245 0.00000 0.00000 -0.00007 -0.00007 2.59239 D68 1.77282 0.00000 0.00000 -0.00001 -0.00001 1.77281 D69 -2.59241 0.00000 0.00000 -0.00003 -0.00003 -2.59244 D70 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D71 -2.16086 0.00000 0.00000 0.00003 0.00003 -2.16082 D72 -0.18733 0.00000 0.00000 -0.00001 -0.00001 -0.18734 D73 2.47170 0.00000 0.00000 -0.00009 -0.00009 2.47160 D74 2.16066 0.00000 0.00000 0.00017 0.00017 2.16083 D75 0.18717 0.00000 0.00000 0.00019 0.00019 0.18735 D76 -2.47170 0.00000 0.00000 0.00014 0.00014 -2.47156 D77 -1.78309 0.00000 0.00000 0.00014 0.00014 -1.78295 D78 2.37617 0.00000 0.00000 0.00016 0.00016 2.37633 D79 0.30161 0.00000 0.00000 0.00012 0.00012 0.30173 D80 1.78315 0.00000 0.00000 -0.00020 -0.00020 1.78294 D81 -2.37614 0.00000 0.00000 -0.00016 -0.00016 -2.37631 D82 -0.30154 0.00000 0.00000 -0.00019 -0.00019 -0.30173 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-5.069001D-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(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,21) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0814 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5407 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6713 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0016 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.317 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.948 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1857 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4775 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8253 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1638 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.0595 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9634 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.1842 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3228 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8253 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.963 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.1838 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1663 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.0563 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3244 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6656 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3207 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1931 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4786 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.0501 -DE/DX = 0.0 ! ! A32 A(3,15,20) 102.2698 -DE/DX = 0.0 ! ! A33 A(3,15,22) 88.5712 -DE/DX = 0.0 ! ! A34 A(16,15,20) 108.9499 -DE/DX = 0.0 ! ! A35 A(16,15,22) 127.2513 -DE/DX = 0.0 ! ! A36 A(20,15,22) 116.4625 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.0503 -DE/DX = 0.0 ! ! A38 A(6,16,21) 102.2637 -DE/DX = 0.0 ! ! A39 A(6,16,23) 88.5839 -DE/DX = 0.0 ! ! A40 A(15,16,21) 108.9522 -DE/DX = 0.0 ! ! A41 A(15,16,23) 127.2458 -DE/DX = 0.0 ! ! A42 A(21,16,23) 116.4612 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.5838 -DE/DX = 0.0 ! ! A44 A(18,17,20) 109.8905 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.8909 -DE/DX = 0.0 ! ! A46 A(19,17,20) 109.5625 -DE/DX = 0.0 ! ! A47 A(19,17,21) 109.5594 -DE/DX = 0.0 ! ! A48 A(20,17,21) 107.2918 -DE/DX = 0.0 ! ! A49 A(15,20,17) 105.8379 -DE/DX = 0.0 ! ! A50 A(16,21,17) 105.835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0034 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7596 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7536 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2919 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1565 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0241 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0052 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4537 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.284 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1512 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0222 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0138 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4491 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6799 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5221 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1375 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -89.2906 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2033 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5879 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 66.9839 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.54 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0754 -DE/DX = 0.0 ! ! D25 D(15,3,4,13) 169.6472 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.1052 -DE/DX = 0.0 ! ! D27 D(2,3,15,20) 57.3707 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 174.1623 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.568 -DE/DX = 0.0 ! ! D30 D(4,3,15,20) 179.0438 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -64.1646 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2373 -DE/DX = 0.0 ! ! D33 D(9,3,15,20) -63.7615 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) 53.0301 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0248 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2049 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.14 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1524 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0277 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6827 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.194 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6259 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0292 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5604 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1783 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5096 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.177 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5616 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -55.1071 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 89.2497 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -67.0116 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) -169.6803 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 57.0847 -DE/DX = 0.0 ! ! D54 D(1,6,16,21) -57.3911 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -174.1837 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -64.5847 -DE/DX = 0.0 ! ! D57 D(5,6,16,21) -179.0605 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 64.1469 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 178.2174 -DE/DX = 0.0 ! ! D60 D(12,6,16,21) 63.7416 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -53.051 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0115 -DE/DX = 0.0 ! ! D63 D(3,15,16,21) 109.9021 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) -101.5668 -DE/DX = 0.0 ! ! D65 D(20,15,16,6) -109.8851 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0055 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) 148.5366 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) 101.575 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) -148.5343 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0032 -DE/DX = 0.0 ! ! D71 D(3,15,20,17) -123.8079 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) -10.7334 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) 141.6178 -DE/DX = 0.0 ! ! D74 D(6,16,21,17) 123.7968 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) 10.7239 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) -141.6179 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -102.1634 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 136.1447 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) 17.2808 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 102.1668 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -136.143 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) -17.277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785250 -0.705677 1.529193 2 6 0 0.785415 0.705763 1.529158 3 6 0 1.107980 1.366375 0.358009 4 6 0 2.115521 0.778700 -0.608218 5 6 0 2.115620 -0.778968 -0.607926 6 6 0 1.107734 -1.366408 0.358085 7 1 0 0.318458 -1.245225 2.349396 8 1 0 0.318786 1.245465 2.349352 9 1 0 0.970621 2.445324 0.305436 10 1 0 1.943961 1.171449 -1.619469 11 1 0 1.944598 -1.172108 -1.619112 12 1 0 0.970206 -2.445338 0.305586 13 1 0 3.112880 1.139863 -0.321808 14 1 0 3.112881 -1.139891 -0.320873 15 6 0 -0.716645 0.691798 -0.871067 16 6 0 -0.716637 -0.691598 -0.871208 17 6 0 -2.578834 0.000007 0.173666 18 1 0 -3.467624 0.000142 -0.482107 19 1 0 -2.877273 -0.000169 1.225723 20 8 0 -1.780519 1.144030 -0.094079 21 8 0 -1.780571 -1.144056 -0.094422 22 1 0 -0.388641 1.346466 -1.666837 23 1 0 -0.388645 -1.346020 -1.667190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401921 1.382767 0.000000 4 C 2.922588 2.518507 1.514627 0.000000 5 C 2.518439 2.922499 2.559465 1.557667 0.000000 6 C 1.382771 2.401915 2.732783 2.559466 1.514628 7 H 1.087078 2.167301 3.377783 4.009137 3.491839 8 H 2.167304 1.087078 2.145435 3.491897 4.009044 9 H 3.385373 2.134916 1.088927 2.218828 3.541371 10 H 3.844514 3.387173 2.155755 1.098323 2.203817 11 H 3.387251 3.844698 3.324580 2.203808 1.098319 12 H 2.134911 3.385368 3.814562 3.541356 2.218844 13 H 3.500012 3.005264 2.129104 1.098723 2.181353 14 H 3.004855 3.499450 3.280530 2.181349 1.098724 15 C 3.157511 2.831512 2.301074 2.845665 3.202206 16 C 2.831570 3.157615 3.012550 3.201884 2.845809 17 C 3.694929 3.695080 3.936184 4.822310 4.822404 18 H 4.757146 4.757249 4.848560 5.638578 5.638745 19 H 3.742179 3.742418 4.301466 5.375683 5.375665 20 O 3.555221 3.067734 2.932107 3.946763 4.375141 21 O 3.067856 3.555577 3.853659 4.374987 3.946806 22 H 3.975414 3.464576 2.517990 2.777384 3.451098 23 H 3.464814 3.975534 3.701136 3.450610 2.777576 6 7 8 9 10 6 C 0.000000 7 H 2.145451 0.000000 8 H 3.377790 2.490690 0.000000 9 H 3.814560 4.268868 2.458077 0.000000 10 H 3.324261 4.922850 4.289313 2.505076 0.000000 11 H 2.155784 4.289374 4.923071 4.211689 2.343557 12 H 1.088926 2.458090 4.268882 4.890662 4.211316 13 H 3.280893 4.542330 3.866937 2.585911 1.746795 14 H 2.129063 3.866553 4.541695 4.223187 2.897415 15 C 3.012538 3.898060 3.427793 2.702939 2.805173 16 C 2.301056 3.427858 3.898246 3.751214 3.333110 17 C 3.935973 3.831279 3.831576 4.312258 5.004326 18 H 4.848430 4.889045 4.889262 5.128075 5.652504 19 H 4.301126 3.609086 3.609562 4.651198 5.719449 20 O 3.853408 4.010587 3.222999 3.069487 4.024838 21 O 2.931980 3.223105 4.011128 4.540109 4.643217 22 H 3.701234 4.831871 4.079268 2.635326 2.339637 23 H 2.518195 4.079598 4.832066 4.484768 3.432343 11 12 13 14 15 11 H 0.000000 12 H 2.504999 0.000000 13 H 2.897083 4.223546 0.000000 14 H 1.746811 2.586058 2.279754 0.000000 15 C 3.334056 3.751213 3.894575 4.280545 0.000000 16 C 2.805784 2.702941 4.280338 3.894746 1.383396 17 C 5.004932 4.311937 5.825837 5.825766 2.244502 18 H 5.653237 5.127881 6.680396 6.680472 2.863138 19 H 5.719874 4.650656 6.290982 6.290697 3.089281 20 O 4.643998 4.539800 4.898697 5.404914 1.392858 21 O 4.025214 3.069220 5.404984 4.898690 2.259530 22 H 3.433583 4.484941 3.756652 4.500471 1.081401 23 H 2.340209 2.635683 4.500038 3.757092 2.212261 16 17 18 19 20 16 C 0.000000 17 C 2.244517 0.000000 18 H 2.863185 1.104530 0.000000 19 H 3.089262 1.093567 1.806986 0.000000 20 O 2.259492 1.420487 2.074938 2.062507 0.000000 21 O 1.392863 1.420555 2.075003 2.062527 2.288086 22 H 2.212309 3.161859 3.563188 4.046433 2.109947 23 H 1.081404 3.161877 3.563240 4.046422 3.257659 21 22 23 21 O 0.000000 22 H 3.257707 0.000000 23 H 2.109940 2.692486 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 -0.813726 0.705545 1.466841 2 6 0 -0.813870 -0.705895 1.466688 3 6 0 -1.102984 -1.366416 0.286786 4 6 0 -2.082642 -0.778675 -0.707662 5 6 0 -2.082770 0.778992 -0.707249 6 6 0 -1.102777 1.366366 0.287087 7 1 0 -0.370460 1.245032 2.300032 8 1 0 -0.370753 -1.245658 2.299780 9 1 0 -0.964170 -2.445360 0.238054 10 1 0 -1.882381 -1.171342 -1.713655 11 1 0 -1.883060 1.172215 -1.713130 12 1 0 -0.963827 2.445302 0.238607 13 1 0 -3.087739 -1.139873 -0.449766 14 1 0 -3.087797 1.139881 -0.448650 15 6 0 0.755854 -0.691720 -0.889840 16 6 0 0.755831 0.691676 -0.889870 17 6 0 2.587563 0.000008 0.207495 18 1 0 3.494646 -0.000064 -0.422732 19 1 0 2.855956 0.000103 1.267614 20 8 0 1.797203 -1.144002 -0.082941 21 8 0 1.797233 1.144084 -0.083100 22 1 0 0.450626 -1.346328 -1.694670 23 1 0 0.450604 1.346158 -1.694808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534174 0.9990268 0.9274089 ********************************************************************** 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 -1.00641 -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 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -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 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 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 -- 0.53410 0.54682 0.57018 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 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 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 0.98561 1.01134 Alpha virt. eigenvalues -- 1.05342 1.07612 1.12041 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31431 1.32932 1.39992 1.41505 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56388 1.58417 Alpha virt. eigenvalues -- 1.62898 1.64403 1.67983 1.73244 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05927 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 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 -0.00006 0.00005 -0.00003 -0.00021 -0.00032 3 2PX -0.00002 0.00006 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00078 -0.00057 0.00056 0.00021 0.00042 7 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 8 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 9 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 10 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 17 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 18 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 20 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 21 3S -0.00088 0.00041 0.00056 0.00021 -0.00042 22 3PX -0.00010 0.00003 0.00004 0.00015 -0.00041 23 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 24 3PZ 0.00032 -0.00009 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 171 21 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 172 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 173 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 174 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 176 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 177 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 178 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 179 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 180 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 181 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 186 22 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 187 2S -0.01051 0.00252 -0.00045 -0.01531 0.00006 188 23 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 189 2S -0.00002 0.00085 0.00113 -0.00016 0.00000 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 187 2S 0.00015 0.00026 0.00002 0.00006 0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61891 174 2PY 0.00000 0.00000 0.00000 0.66749 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 176 3S -0.04121 0.45391 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00009 0.00014 -0.00001 188 23 H 1S 0.00000 -0.00005 -0.00002 -0.00001 -0.00014 189 2S 0.00013 -0.00188 -0.00014 -0.00015 -0.00395 176 177 178 179 180 176 3S 0.76070 177 3PX 0.00000 0.23554 178 3PY 0.00000 0.00000 0.27450 179 3PZ 0.00000 0.00000 0.00000 0.33564 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 187 2S -0.00002 0.00085 0.00113 -0.00016 0.00000 188 23 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 189 2S -0.01051 0.00252 -0.00045 -0.01531 0.00006 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 189 2S 0.00015 0.00026 0.00002 0.00006 0.00004 186 187 188 189 186 22 H 1S 0.21512 187 2S 0.10465 0.14252 188 23 H 1S 0.00000 -0.00011 0.21513 189 2S -0.00011 -0.00002 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49776 7 3PX 0.40283 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72131 21 3S 0.49775 22 3PX 0.40283 23 3PY 0.20002 24 3PZ 0.21530 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 0.72573 35 2PZ 0.69721 36 3S 0.58677 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 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71023 51 3S 0.58577 52 3PX 0.31163 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00714 59 4XZ 0.00535 60 4YZ 0.00751 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71025 66 3S 0.58577 67 3PX 0.31162 68 3PY 0.27243 69 3PZ 0.30474 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60226 79 2PY 0.72574 80 2PZ 0.69717 81 3S 0.58679 82 3PX 0.33969 83 3PY 0.24543 84 3PZ 0.24618 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32171 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60645 110 2PY 0.75458 111 2PZ 0.64390 112 3S 0.48906 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75456 126 2PZ 0.64392 127 3S 0.48906 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01212 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67631 140 2PY 0.53364 141 2PZ 0.77483 142 3S 0.44898 143 3PX 0.18879 144 3PY 0.10122 145 3PZ 0.28846 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.54105 155 2S 0.30637 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96626 160 2PZ 1.04402 161 3S 1.01129 162 3PX 0.48632 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89849 173 2PX 0.90459 174 2PY 0.96623 175 2PZ 1.04404 176 3S 1.01132 177 3PX 0.48632 178 3PY 0.56110 179 3PZ 0.60068 180 4XX 0.00299 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.52886 187 2S 0.31106 188 23 H 1S 0.52886 189 2S 0.31108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863771 0.513830 -0.040450 -0.030122 -0.024797 0.567555 2 C 0.513830 4.863701 0.567582 -0.024796 -0.030114 -0.040455 3 C -0.040450 0.567582 4.996738 0.371247 -0.035094 -0.023078 4 C -0.030122 -0.024796 0.371247 5.075095 0.329143 -0.035088 5 C -0.024797 -0.030114 -0.035094 0.329143 5.075084 0.371231 6 C 0.567555 -0.040455 -0.023078 -0.035088 0.371231 4.996756 7 H 0.366954 -0.050069 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050070 0.366953 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038389 0.361726 -0.053194 0.005215 0.000197 10 H 0.000900 0.003489 -0.037716 0.356903 -0.028742 0.001627 11 H 0.003491 0.000899 0.001631 -0.028744 0.356915 -0.037701 12 H -0.038391 0.007059 0.000197 0.005215 -0.053190 0.361729 13 H 0.001826 -0.005803 -0.034286 0.368642 -0.035152 0.002208 14 H -0.005811 0.001829 0.002203 -0.035155 0.368645 -0.034294 15 C -0.027139 -0.014276 0.108668 -0.016327 -0.008678 -0.005092 16 C -0.014274 -0.027130 -0.005099 -0.008676 -0.016333 0.108668 17 C 0.002094 0.002092 0.001061 0.000003 0.000003 0.001062 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 20 O 0.002496 0.001626 -0.020437 0.000366 0.000172 -0.000064 21 O 0.001625 0.002492 -0.000062 0.000171 0.000367 -0.020441 22 H 0.001156 -0.000242 -0.025391 -0.002070 0.000178 0.001566 23 H -0.000241 0.001155 0.001567 0.000177 -0.002062 -0.025384 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000900 0.003491 -0.038391 2 C -0.050069 0.366953 -0.038389 0.003489 0.000899 0.007059 3 C 0.005862 -0.049076 0.361726 -0.037716 0.001631 0.000197 4 C -0.000116 0.005622 -0.053194 0.356903 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028742 0.356915 -0.053190 6 C -0.049077 0.005863 0.000197 0.001627 -0.037701 0.361729 7 H 0.612033 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612034 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610159 -0.001209 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001209 0.625265 -0.011486 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011486 0.625228 -0.001214 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001214 0.610152 13 H -0.000002 -0.000064 -0.000543 -0.043452 0.004709 -0.000109 14 H -0.000064 -0.000002 -0.000109 0.004713 -0.043447 -0.000540 15 C 0.000247 0.000047 -0.008926 -0.005292 0.000463 0.000944 16 C 0.000047 0.000247 0.000944 0.000464 -0.005284 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000088 0.000087 0.000003 -0.000001 -0.000001 0.000003 20 O -0.000013 0.000454 0.000694 0.000142 -0.000004 -0.000014 21 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000695 22 H 0.000012 -0.000105 0.000007 0.007919 -0.000510 -0.000045 23 H -0.000105 0.000012 -0.000045 -0.000511 0.007908 0.000007 13 14 15 16 17 18 1 C 0.001826 -0.005811 -0.027139 -0.014274 0.002094 0.000173 2 C -0.005803 0.001829 -0.014276 -0.027130 0.002092 0.000173 3 C -0.034286 0.002203 0.108668 -0.005099 0.001061 -0.000104 4 C 0.368642 -0.035155 -0.016327 -0.008676 0.000003 0.000003 5 C -0.035152 0.368645 -0.008678 -0.016333 0.000003 0.000003 6 C 0.002208 -0.034294 -0.005092 0.108668 0.001062 -0.000104 7 H -0.000002 -0.000064 0.000247 0.000047 0.000109 0.000002 8 H -0.000064 -0.000002 0.000047 0.000247 0.000109 0.000002 9 H -0.000543 -0.000109 -0.008926 0.000944 -0.000074 0.000000 10 H -0.043452 0.004713 -0.005292 0.000464 -0.000011 0.000001 11 H 0.004709 -0.043447 0.000463 -0.005284 -0.000011 0.000001 12 H -0.000109 -0.000540 0.000944 -0.008925 -0.000074 0.000000 13 H 0.601470 -0.010679 0.002106 0.000388 0.000000 0.000000 14 H -0.010679 0.601469 0.000388 0.002106 0.000000 0.000000 15 C 0.002106 0.000388 4.925829 0.511394 -0.062517 0.005052 16 C 0.000388 0.002106 0.511394 4.925809 -0.062515 0.005055 17 C 0.000000 0.000000 -0.062517 -0.062515 4.653404 0.344921 18 H 0.000000 0.000000 0.005052 0.005055 0.344921 0.685962 19 H 0.000000 0.000000 0.005088 0.005085 0.370049 -0.067643 20 O -0.000024 -0.000001 0.232650 -0.040899 0.265685 -0.050477 21 O -0.000001 -0.000024 -0.040897 0.232654 0.265660 -0.050472 22 H -0.000275 0.000014 0.363410 -0.045551 0.005511 0.000722 23 H 0.000014 -0.000275 -0.045552 0.363411 0.005511 0.000722 19 20 21 22 23 1 C -0.000027 0.002496 0.001625 0.001156 -0.000241 2 C -0.000027 0.001626 0.002492 -0.000242 0.001155 3 C 0.000223 -0.020437 -0.000062 -0.025391 0.001567 4 C -0.000003 0.000366 0.000171 -0.002070 0.000177 5 C -0.000003 0.000172 0.000367 0.000178 -0.002062 6 C 0.000223 -0.000064 -0.020441 0.001566 -0.025384 7 H 0.000088 -0.000013 0.000454 0.000012 -0.000105 8 H 0.000087 0.000454 -0.000013 -0.000105 0.000012 9 H 0.000003 0.000694 -0.000014 0.000007 -0.000045 10 H -0.000001 0.000142 -0.000004 0.007919 -0.000511 11 H -0.000001 -0.000004 0.000142 -0.000510 0.007908 12 H 0.000003 -0.000014 0.000695 -0.000045 0.000007 13 H 0.000000 -0.000024 -0.000001 -0.000275 0.000014 14 H 0.000000 -0.000001 -0.000024 0.000014 -0.000275 15 C 0.005088 0.232650 -0.040897 0.363410 -0.045552 16 C 0.005085 -0.040899 0.232654 -0.045551 0.363411 17 C 0.370049 0.265685 0.265660 0.005511 0.005511 18 H -0.067643 -0.050477 -0.050472 0.000722 0.000722 19 H 0.603060 -0.034079 -0.034077 -0.000316 -0.000316 20 O -0.034079 8.198840 -0.046019 -0.034864 0.002095 21 O -0.034077 -0.046019 8.198888 0.002094 -0.034869 22 H -0.000316 -0.034864 0.002094 0.566946 -0.000242 23 H -0.000316 0.002095 -0.034869 -0.000242 0.566958 Mulliken charges: 1 1 C -0.101606 2 C -0.101580 3 C -0.147912 4 C -0.278297 5 C -0.278296 6 C -0.147909 7 H 0.123299 8 H 0.123299 9 H 0.124724 10 H 0.127340 11 H 0.127350 12 H 0.124727 13 H 0.149026 14 H 0.149033 15 C 0.078410 16 C 0.078414 17 C 0.207923 18 H 0.126012 19 H 0.152582 20 O -0.478326 21 O -0.478350 22 H 0.160076 23 H 0.160064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021693 2 C 0.021719 3 C -0.023188 4 C -0.001932 5 C -0.001914 6 C -0.023182 15 C 0.238486 16 C 0.238478 17 C 0.486516 20 O -0.478326 21 O -0.478350 Electronic spatial extent (au): = 1485.1921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3029 ZZ= -62.1438 XY= -0.0005 XZ= 2.8238 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0005 XZ= 2.8238 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7731 YYY= -0.0017 ZZZ= -0.9007 XYY= -4.0792 XXY= -0.0007 XXZ= 0.4492 XZZ= 11.0198 YZZ= 0.0002 YYZ= -2.8066 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9222 YYYY= -453.5188 ZZZZ= -374.8219 XXXY= -0.0016 XXXZ= 18.8641 YYYX= -0.0002 YYYZ= 0.0008 ZZZX= 10.3938 ZZZY= -0.0046 XXYY= -281.2281 XXZZ= -255.2326 YYZZ= -134.5011 XXYZ= 0.0041 YYXZ= 1.1859 ZZXY= -0.0003 N-N= 6.491425764543D+02 E-N=-2.463392885152D+03 KE= 4.958692811107D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026257 2 O -19.168143 29.026362 3 O -10.286021 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185786 15.881678 7 O -10.185615 15.887772 8 O -10.184999 15.891187 9 O -10.184983 15.885224 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290466 13 O -1.006406 2.783783 14 O -0.830584 1.393773 15 O -0.761098 1.732927 16 O -0.735992 1.473514 17 O -0.729960 1.511907 18 O -0.641462 1.871427 19 O -0.607850 1.696197 20 O -0.606734 1.505689 21 O -0.585295 1.405900 22 O -0.528810 1.344197 23 O -0.500670 1.235683 24 O -0.494694 0.988512 25 O -0.470845 1.372462 26 O -0.453094 1.129747 27 O -0.451444 1.558040 28 O -0.439882 1.455805 29 O -0.408474 1.373773 30 O -0.397520 1.222881 31 O -0.388483 1.335169 32 O -0.379529 1.738139 33 O -0.362683 1.577591 34 O -0.351212 2.029990 35 O -0.345826 1.372114 36 O -0.328496 2.080082 37 O -0.322522 1.474836 38 O -0.317249 1.376139 39 O -0.274651 1.485676 40 O -0.196482 1.364416 41 O -0.190518 1.731268 42 V -0.004621 1.485921 43 V 0.015432 1.609513 44 V 0.081001 0.915249 45 V 0.109306 1.687681 46 V 0.112674 1.183791 47 V 0.119657 0.934101 48 V 0.130575 1.027759 49 V 0.133831 1.168501 50 V 0.145667 1.769738 51 V 0.154506 1.476343 52 V 0.169647 1.340548 53 V 0.171648 1.166135 54 V 0.175194 1.480589 55 V 0.180019 1.673878 56 V 0.197236 1.280007 57 V 0.202998 1.210222 58 V 0.212513 2.247377 59 V 0.242897 1.377357 60 V 0.243183 1.426388 61 V 0.247893 1.298391 62 V 0.305770 1.659876 63 V 0.317431 1.461572 64 V 0.328670 1.784495 65 V 0.375848 2.420452 66 V 0.435524 1.974832 67 V 0.470781 1.836066 68 V 0.482677 1.849513 69 V 0.487324 1.723755 70 V 0.505735 1.943639 71 V 0.530412 2.088804 72 V 0.534102 2.109065 73 V 0.546823 2.682789 74 V 0.570175 2.010545 75 V 0.573646 2.105243 76 V 0.582492 1.893029 77 V 0.582917 2.333006 78 V 0.605970 2.037482 79 V 0.626453 1.941507 80 V 0.646686 2.544736 81 V 0.651717 2.585691 82 V 0.680277 2.396430 83 V 0.691774 2.207422 84 V 0.725480 2.419986 85 V 0.738154 2.502931 86 V 0.747080 2.102227 87 V 0.763053 2.595429 88 V 0.804862 2.689990 89 V 0.813011 2.493197 90 V 0.824741 2.636323 91 V 0.835674 2.550285 92 V 0.847819 2.543921 93 V 0.849114 2.717492 94 V 0.859124 2.467558 95 V 0.866604 2.758922 96 V 0.882306 2.477191 97 V 0.888051 2.763385 98 V 0.891084 2.716581 99 V 0.897251 2.420980 100 V 0.904022 2.640332 101 V 0.919493 2.645907 102 V 0.950558 2.581735 103 V 0.962272 2.723141 104 V 0.973371 2.502519 105 V 0.985607 2.702188 106 V 1.011342 2.626671 107 V 1.053416 2.444112 108 V 1.076122 2.863402 109 V 1.120414 2.670257 110 V 1.129675 2.448731 111 V 1.140316 2.491360 112 V 1.148108 2.912462 113 V 1.199605 2.731465 114 V 1.202994 2.410108 115 V 1.251523 2.443027 116 V 1.289931 2.614422 117 V 1.314311 3.088342 118 V 1.329320 2.513709 119 V 1.399921 2.550954 120 V 1.415054 2.593794 121 V 1.441394 2.613852 122 V 1.462961 2.614710 123 V 1.486723 2.665706 124 V 1.533130 2.751236 125 V 1.563876 2.815479 126 V 1.584172 2.784725 127 V 1.628984 2.826453 128 V 1.644030 2.794675 129 V 1.679834 2.875050 130 V 1.732439 2.883917 131 V 1.746857 2.873372 132 V 1.759799 3.108718 133 V 1.792160 3.008144 134 V 1.857987 3.081140 135 V 1.870888 3.167639 136 V 1.893826 3.375198 137 V 1.898631 3.266005 138 V 1.944160 3.272836 139 V 1.961293 3.454093 140 V 1.963138 3.439987 141 V 1.988871 3.731229 142 V 2.013177 3.677518 143 V 2.015462 3.676378 144 V 2.023229 3.500461 145 V 2.059266 3.569057 146 V 2.077814 3.498448 147 V 2.098782 3.469650 148 V 2.113553 3.535454 149 V 2.181213 3.674475 150 V 2.183700 3.631515 151 V 2.237845 3.551349 152 V 2.261892 3.625830 153 V 2.278245 3.580994 154 V 2.279623 3.533977 155 V 2.316275 3.724481 156 V 2.318617 3.591508 157 V 2.372392 3.754108 158 V 2.414586 3.847197 159 V 2.448611 3.809419 160 V 2.459890 3.794918 161 V 2.464063 3.874379 162 V 2.482323 3.840161 163 V 2.510883 4.035239 164 V 2.550402 3.953453 165 V 2.590763 4.382834 166 V 2.633655 4.414814 167 V 2.648740 4.252936 168 V 2.674129 4.230524 169 V 2.691910 4.389550 170 V 2.701519 4.314805 171 V 2.754769 4.306877 172 V 2.767574 4.287563 173 V 2.803446 4.638550 174 V 2.888695 4.501889 175 V 2.896760 4.660099 176 V 2.943392 4.756897 177 V 3.132747 4.935425 178 V 3.137584 4.878499 179 V 4.011862 10.923806 180 V 4.124324 10.774180 181 V 4.127725 10.127368 182 V 4.223111 10.317903 183 V 4.288366 10.231839 184 V 4.360756 10.435596 185 V 4.379893 10.329609 186 V 4.448622 10.394598 187 V 4.509004 10.502739 188 V 4.603246 10.567448 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692811107D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RB3LYP|6-31G(d)|C9H12O2|LO915|14-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||TS endo B3LYP||0,1|C,0.7 852498099,-0.7056769834,1.5291931627|C,0.7854146526,0.7057633529,1.529 1575508|C,1.1079800512,1.3663746717,0.3580093686|C,2.1155213095,0.7786 995857,-0.6082176237|C,2.1156196791,-0.7789678173,-0.6079261858|C,1.10 77337826,-1.3664081012,0.3580853628|H,0.318457989,-1.245224511,2.34939 57783|H,0.3187861433,1.2454652894,2.3493516735|H,0.9706206564,2.445323 666,0.3054358544|H,1.943960698,1.1714488596,-1.6194687472|H,1.94459769 13,-1.1721076837,-1.619112016|H,0.9702061397,-2.4453380777,0.305586165 1|H,3.1128797358,1.1398629488,-0.3218080127|H,3.1128807052,-1.13989094 49,-0.3208732029|C,-0.7166454987,0.6917977663,-0.8710670478|C,-0.71663 74817,-0.6915983086,-0.8712079706|C,-2.5788340199,0.000006744,0.173666 2982|H,-3.4676235853,0.0001416858,-0.4821069159|H,-2.8772727241,-0.000 1688996,1.2257229833|O,-1.7805192391,1.1440298828,-0.0940786878|O,-1.7 805707425,-1.1440563632,-0.0944224111|H,-0.3886406203,1.3464655068,-1. 6668371898|H,-0.388645132,-1.3460202691,-1.6671901863||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.4905865|RMSD=9.629e-009|RMSF=4.635e-006|Di pole=0.0623443,0.0001491,-0.4249193|Quadrupole=0.4504068,-1.7112075,1. 2608006,-0.0002417,-2.125922,-0.0005681|PG=C01 [X(C9H12O2)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 1 hours 39 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:56:51 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" ------------- TS endo B3LYP ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7852498099,-0.7056769834,1.5291931627 C,0,0.7854146526,0.7057633529,1.5291575508 C,0,1.1079800512,1.3663746717,0.3580093686 C,0,2.1155213095,0.7786995857,-0.6082176237 C,0,2.1156196791,-0.7789678173,-0.6079261858 C,0,1.1077337826,-1.3664081012,0.3580853628 H,0,0.318457989,-1.245224511,2.3493957783 H,0,0.3187861433,1.2454652894,2.3493516735 H,0,0.9706206564,2.445323666,0.3054358544 H,0,1.943960698,1.1714488596,-1.6194687472 H,0,1.9445976913,-1.1721076837,-1.619112016 H,0,0.9702061397,-2.4453380777,0.3055861651 H,0,3.1128797358,1.1398629488,-0.3218080127 H,0,3.1128807052,-1.1398909449,-0.3208732029 C,0,-0.7166454987,0.6917977663,-0.8710670478 C,0,-0.7166374817,-0.6915983086,-0.8712079706 C,0,-2.5788340199,0.000006744,0.1736662982 H,0,-3.4676235853,0.0001416858,-0.4821069159 H,0,-2.8772727241,-0.0001688996,1.2257229833 O,0,-1.7805192391,1.1440298828,-0.0940786878 O,0,-1.7805707425,-1.1440563632,-0.0944224111 H,0,-0.3886406203,1.3464655068,-1.6668371898 H,0,-0.388645132,-1.3460202691,-1.6671901863 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(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0814 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5407 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7622 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1306 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6713 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0016 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.317 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.948 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.1857 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.4775 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8253 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1638 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.0595 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9634 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.1842 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3228 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8253 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.963 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.1838 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1663 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 108.0563 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3244 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6656 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0008 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3207 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9494 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1931 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4786 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 107.0501 calculate D2E/DX2 analytically ! ! A32 A(3,15,20) 102.2698 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 88.5712 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 108.9499 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 127.2513 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 116.4625 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.0503 calculate D2E/DX2 analytically ! ! A38 A(6,16,21) 102.2637 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 88.5839 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 108.9522 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 127.2458 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 116.4612 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 110.5838 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 109.8905 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.8909 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 109.5625 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 109.5594 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 107.2918 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 105.8379 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 105.835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0034 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7596 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7536 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0025 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2919 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1565 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0241 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0052 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4537 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6787 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.284 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1512 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.0222 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0138 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4491 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.6799 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5221 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1375 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -89.2906 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2033 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5879 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 66.9839 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.54 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.0754 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,13) 169.6472 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.1052 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,20) 57.3707 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 174.1623 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.568 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,20) 179.0438 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) -64.1646 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.2373 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,20) -63.7615 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) 53.0301 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0248 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.2049 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.14 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1524 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0277 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.6827 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.194 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.6259 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0292 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5604 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.1783 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 69.5096 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.177 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5616 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -55.1071 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 89.2497 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -67.0116 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,16) -169.6803 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,15) 57.0847 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,21) -57.3911 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -174.1837 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,15) -64.5847 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,21) -179.0605 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) 64.1469 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,15) 178.2174 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,21) 63.7416 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) -53.051 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,6) 0.0115 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,21) 109.9021 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) -101.5668 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,6) -109.8851 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) 0.0055 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) 148.5366 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,6) 101.575 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) -148.5343 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0032 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,17) -123.8079 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) -10.7334 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) 141.6178 calculate D2E/DX2 analytically ! ! D74 D(6,16,21,17) 123.7968 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) 10.7239 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) -141.6179 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -102.1634 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 136.1447 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) 17.2808 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 102.1668 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -136.143 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) -17.277 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 0.785250 -0.705677 1.529193 2 6 0 0.785415 0.705763 1.529158 3 6 0 1.107980 1.366375 0.358009 4 6 0 2.115521 0.778700 -0.608218 5 6 0 2.115620 -0.778968 -0.607926 6 6 0 1.107734 -1.366408 0.358085 7 1 0 0.318458 -1.245225 2.349396 8 1 0 0.318786 1.245465 2.349352 9 1 0 0.970621 2.445324 0.305436 10 1 0 1.943961 1.171449 -1.619469 11 1 0 1.944598 -1.172108 -1.619112 12 1 0 0.970206 -2.445338 0.305586 13 1 0 3.112880 1.139863 -0.321808 14 1 0 3.112881 -1.139891 -0.320873 15 6 0 -0.716645 0.691798 -0.871067 16 6 0 -0.716637 -0.691598 -0.871208 17 6 0 -2.578834 0.000007 0.173666 18 1 0 -3.467624 0.000142 -0.482107 19 1 0 -2.877273 -0.000169 1.225723 20 8 0 -1.780519 1.144030 -0.094079 21 8 0 -1.780571 -1.144056 -0.094422 22 1 0 -0.388641 1.346466 -1.666837 23 1 0 -0.388645 -1.346020 -1.667190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411440 0.000000 3 C 2.401921 1.382767 0.000000 4 C 2.922588 2.518507 1.514627 0.000000 5 C 2.518439 2.922499 2.559465 1.557667 0.000000 6 C 1.382771 2.401915 2.732783 2.559466 1.514628 7 H 1.087078 2.167301 3.377783 4.009137 3.491839 8 H 2.167304 1.087078 2.145435 3.491897 4.009044 9 H 3.385373 2.134916 1.088927 2.218828 3.541371 10 H 3.844514 3.387173 2.155755 1.098323 2.203817 11 H 3.387251 3.844698 3.324580 2.203808 1.098319 12 H 2.134911 3.385368 3.814562 3.541356 2.218844 13 H 3.500012 3.005264 2.129104 1.098723 2.181353 14 H 3.004855 3.499450 3.280530 2.181349 1.098724 15 C 3.157511 2.831512 2.301074 2.845665 3.202206 16 C 2.831570 3.157615 3.012550 3.201884 2.845809 17 C 3.694929 3.695080 3.936184 4.822310 4.822404 18 H 4.757146 4.757249 4.848560 5.638578 5.638745 19 H 3.742179 3.742418 4.301466 5.375683 5.375665 20 O 3.555221 3.067734 2.932107 3.946763 4.375141 21 O 3.067856 3.555577 3.853659 4.374987 3.946806 22 H 3.975414 3.464576 2.517990 2.777384 3.451098 23 H 3.464814 3.975534 3.701136 3.450610 2.777576 6 7 8 9 10 6 C 0.000000 7 H 2.145451 0.000000 8 H 3.377790 2.490690 0.000000 9 H 3.814560 4.268868 2.458077 0.000000 10 H 3.324261 4.922850 4.289313 2.505076 0.000000 11 H 2.155784 4.289374 4.923071 4.211689 2.343557 12 H 1.088926 2.458090 4.268882 4.890662 4.211316 13 H 3.280893 4.542330 3.866937 2.585911 1.746795 14 H 2.129063 3.866553 4.541695 4.223187 2.897415 15 C 3.012538 3.898060 3.427793 2.702939 2.805173 16 C 2.301056 3.427858 3.898246 3.751214 3.333110 17 C 3.935973 3.831279 3.831576 4.312258 5.004326 18 H 4.848430 4.889045 4.889262 5.128075 5.652504 19 H 4.301126 3.609086 3.609562 4.651198 5.719449 20 O 3.853408 4.010587 3.222999 3.069487 4.024838 21 O 2.931980 3.223105 4.011128 4.540109 4.643217 22 H 3.701234 4.831871 4.079268 2.635326 2.339637 23 H 2.518195 4.079598 4.832066 4.484768 3.432343 11 12 13 14 15 11 H 0.000000 12 H 2.504999 0.000000 13 H 2.897083 4.223546 0.000000 14 H 1.746811 2.586058 2.279754 0.000000 15 C 3.334056 3.751213 3.894575 4.280545 0.000000 16 C 2.805784 2.702941 4.280338 3.894746 1.383396 17 C 5.004932 4.311937 5.825837 5.825766 2.244502 18 H 5.653237 5.127881 6.680396 6.680472 2.863138 19 H 5.719874 4.650656 6.290982 6.290697 3.089281 20 O 4.643998 4.539800 4.898697 5.404914 1.392858 21 O 4.025214 3.069220 5.404984 4.898690 2.259530 22 H 3.433583 4.484941 3.756652 4.500471 1.081401 23 H 2.340209 2.635683 4.500038 3.757092 2.212261 16 17 18 19 20 16 C 0.000000 17 C 2.244517 0.000000 18 H 2.863185 1.104530 0.000000 19 H 3.089262 1.093567 1.806986 0.000000 20 O 2.259492 1.420487 2.074938 2.062507 0.000000 21 O 1.392863 1.420555 2.075003 2.062527 2.288086 22 H 2.212309 3.161859 3.563188 4.046433 2.109947 23 H 1.081404 3.161877 3.563240 4.046422 3.257659 21 22 23 21 O 0.000000 22 H 3.257707 0.000000 23 H 2.109940 2.692486 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 -0.813726 0.705545 1.466841 2 6 0 -0.813870 -0.705895 1.466688 3 6 0 -1.102984 -1.366416 0.286786 4 6 0 -2.082642 -0.778675 -0.707662 5 6 0 -2.082770 0.778992 -0.707249 6 6 0 -1.102777 1.366366 0.287087 7 1 0 -0.370460 1.245032 2.300032 8 1 0 -0.370753 -1.245658 2.299780 9 1 0 -0.964170 -2.445360 0.238054 10 1 0 -1.882381 -1.171342 -1.713655 11 1 0 -1.883060 1.172215 -1.713130 12 1 0 -0.963827 2.445302 0.238607 13 1 0 -3.087739 -1.139873 -0.449766 14 1 0 -3.087797 1.139881 -0.448650 15 6 0 0.755854 -0.691720 -0.889840 16 6 0 0.755831 0.691676 -0.889870 17 6 0 2.587563 0.000008 0.207495 18 1 0 3.494646 -0.000064 -0.422732 19 1 0 2.855956 0.000103 1.267614 20 8 0 1.797203 -1.144002 -0.082941 21 8 0 1.797233 1.144084 -0.083100 22 1 0 0.450626 -1.346328 -1.694670 23 1 0 0.450604 1.346158 -1.694808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534174 0.9990268 0.9274089 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537719285681 1.333286583663 2.771927597689 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 -1.537719285681 1.333286583663 2.771927597689 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 -1.537719285681 1.333286583663 2.771927597689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537719285681 1.333286583663 2.771927597689 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537992171432 -1.333949094289 2.771638380694 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 -1.537992171432 -1.333949094289 2.771638380694 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 -1.537992171432 -1.333949094289 2.771638380694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537992171432 -1.333949094289 2.771638380694 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084337532946 -2.582152932992 0.541946384532 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 -2.084337532946 -2.582152932992 0.541946384532 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 -2.084337532946 -2.582152932992 0.541946384532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084337532946 -2.582152932992 0.541946384532 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935623138541 -1.471483219324 -1.337287496494 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 -3.935623138541 -1.471483219324 -1.337287496494 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 -3.935623138541 -1.471483219324 -1.337287496494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935623138541 -1.471483219324 -1.337287496494 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935864991634 1.472081522423 -1.336507105961 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 C5 Shell 18 SP 3 bf 62 - 65 -3.935864991634 1.472081522423 -1.336507105961 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 C5 Shell 19 SP 1 bf 66 - 69 -3.935864991634 1.472081522423 -1.336507105961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935864991634 1.472081522423 -1.336507105961 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.083947253794 2.582058065205 0.542515743634 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 C6 Shell 22 SP 3 bf 77 - 80 -2.083947253794 2.582058065205 0.542515743634 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 C6 Shell 23 SP 1 bf 81 - 84 -2.083947253794 2.582058065205 0.542515743634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.083947253794 2.582058065205 0.542515743634 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.700068723021 2.352769350496 4.346431056460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.700068723021 2.352769350496 4.346431056460 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.700621669734 -2.353952239198 4.345954082594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.700621669734 -2.353952239198 4.345954082594 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.822017044952 -4.621060095524 0.449857443072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.822017044952 -4.621060095524 0.449857443072 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.557185154285 -2.213514721861 -3.238339576496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.557185154285 -2.213514721861 -3.238339576496 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.558468325061 2.215165239455 -3.237346154704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.558468325061 2.215165239455 -3.237346154704 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821368874107 4.620951164445 0.450902004502 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821368874107 4.620951164445 0.450902004502 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.834980452854 -2.154048051899 -0.849934948181 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 -5.834980452854 -2.154048051899 -0.849934948181 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835091618083 2.154062301649 -0.847825003327 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 -5.835091618083 2.154062301649 -0.847825003327 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428357312157 -1.307161508281 -1.681553191044 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 1.428357312157 -1.307161508281 -1.681553191044 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 1.428357312157 -1.307161508281 -1.681553191044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428357312157 -1.307161508281 -1.681553191044 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428313888312 1.307078219133 -1.681610966592 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 1.428313888312 1.307078219133 -1.681610966592 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 1.428313888312 1.307078219133 -1.681610966592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428313888312 1.307078219133 -1.681610966592 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.889785702183 0.000015877459 0.392108031520 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 4.889785702183 0.000015877459 0.392108031520 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 4.889785702183 0.000015877459 0.392108031520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.889785702183 0.000015877459 0.392108031520 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603923881705 -0.000120469815 -0.798848447911 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 6.603923881705 -0.000120469815 -0.798848447911 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 5.396975147411 0.000194704213 2.395444216962 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 5.396975147411 0.000194704213 2.395444216962 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396221185945 -2.161851188826 -0.156735391464 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396221185945 -2.161851188826 -0.156735391464 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396221185945 -2.161851188826 -0.156735391464 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396221185945 -2.161851188826 -0.156735391464 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.396277647317 2.162005223707 -0.157036467752 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 O21 Shell 62 SP 3 bf 172 - 175 3.396277647317 2.162005223707 -0.157036467752 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 O21 Shell 63 SP 1 bf 176 - 179 3.396277647317 2.162005223707 -0.157036467752 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.396277647317 2.162005223707 -0.157036467752 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.851559641069 -2.544190654589 -3.202462000389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.851559641069 -2.544190654589 -3.202462000389 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.851517354084 2.543870115593 -3.202722066715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.851517354084 2.543870115593 -3.202722066715 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1425764543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_endo_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 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= 6.82D-13 9.56D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 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 -1.00641 -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 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -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 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 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 -- 0.53410 0.54682 0.57018 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 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 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 0.98561 1.01134 Alpha virt. eigenvalues -- 1.05342 1.07612 1.12041 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31431 1.32932 1.39992 1.41505 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56388 1.58417 Alpha virt. eigenvalues -- 1.62898 1.64403 1.67983 1.73244 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05927 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80345 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 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 -0.00006 0.00005 -0.00003 -0.00021 -0.00032 3 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00078 -0.00058 0.00056 0.00021 0.00042 7 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 8 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 9 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 10 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 17 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 18 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 20 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 21 3S -0.00088 0.00042 0.00056 0.00021 -0.00042 22 3PX -0.00010 0.00003 0.00004 0.00015 -0.00041 23 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 24 3PZ 0.00032 -0.00009 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00001 -0.00001 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4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 187 2S 0.00015 0.00026 0.00002 0.00006 0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61891 174 2PY 0.00000 0.00000 0.00000 0.66749 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 176 3S -0.04121 0.45391 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00009 0.00014 -0.00001 188 23 H 1S 0.00000 -0.00005 -0.00002 -0.00001 -0.00014 189 2S 0.00013 -0.00188 -0.00014 -0.00015 -0.00395 176 177 178 179 180 176 3S 0.76070 177 3PX 0.00000 0.23554 178 3PY 0.00000 0.00000 0.27450 179 3PZ 0.00000 0.00000 0.00000 0.33564 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 187 2S -0.00002 0.00085 0.00113 -0.00016 0.00000 188 23 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 189 2S -0.01051 0.00252 -0.00045 -0.01531 0.00006 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 189 2S 0.00015 0.00026 0.00002 0.00006 0.00004 186 187 188 189 186 22 H 1S 0.21512 187 2S 0.10465 0.14252 188 23 H 1S 0.00000 -0.00011 0.21513 189 2S -0.00011 -0.00002 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49776 7 3PX 0.40283 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60694 19 2PY 0.74878 20 2PZ 0.72131 21 3S 0.49775 22 3PX 0.40283 23 3PY 0.20002 24 3PZ 0.21530 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 0.72573 35 2PZ 0.69721 36 3S 0.58677 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 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71023 51 3S 0.58577 52 3PX 0.31163 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00714 59 4XZ 0.00535 60 4YZ 0.00751 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71025 66 3S 0.58577 67 3PX 0.31162 68 3PY 0.27243 69 3PZ 0.30474 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60226 79 2PY 0.72574 80 2PZ 0.69717 81 3S 0.58679 82 3PX 0.33969 83 3PY 0.24543 84 3PZ 0.24618 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32171 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60645 110 2PY 0.75458 111 2PZ 0.64390 112 3S 0.48906 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75456 126 2PZ 0.64392 127 3S 0.48906 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01212 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67631 140 2PY 0.53364 141 2PZ 0.77483 142 3S 0.44898 143 3PX 0.18879 144 3PY 0.10122 145 3PZ 0.28846 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.54105 155 2S 0.30637 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96626 160 2PZ 1.04402 161 3S 1.01129 162 3PX 0.48632 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89849 173 2PX 0.90459 174 2PY 0.96623 175 2PZ 1.04404 176 3S 1.01132 177 3PX 0.48632 178 3PY 0.56110 179 3PZ 0.60068 180 4XX 0.00299 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.52886 187 2S 0.31106 188 23 H 1S 0.52886 189 2S 0.31108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863769 0.513830 -0.040450 -0.030122 -0.024797 0.567555 2 C 0.513830 4.863701 0.567582 -0.024796 -0.030114 -0.040455 3 C -0.040450 0.567582 4.996738 0.371247 -0.035094 -0.023078 4 C -0.030122 -0.024796 0.371247 5.075095 0.329143 -0.035088 5 C -0.024797 -0.030114 -0.035094 0.329143 5.075084 0.371231 6 C 0.567555 -0.040455 -0.023078 -0.035088 0.371231 4.996756 7 H 0.366954 -0.050069 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050070 0.366953 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038389 0.361726 -0.053194 0.005215 0.000197 10 H 0.000900 0.003489 -0.037716 0.356903 -0.028742 0.001627 11 H 0.003491 0.000899 0.001631 -0.028744 0.356915 -0.037701 12 H -0.038391 0.007059 0.000197 0.005215 -0.053190 0.361729 13 H 0.001826 -0.005803 -0.034286 0.368642 -0.035152 0.002208 14 H -0.005811 0.001829 0.002203 -0.035155 0.368645 -0.034294 15 C -0.027139 -0.014276 0.108668 -0.016327 -0.008678 -0.005092 16 C -0.014274 -0.027130 -0.005099 -0.008676 -0.016333 0.108668 17 C 0.002094 0.002092 0.001061 0.000003 0.000003 0.001062 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 20 O 0.002496 0.001626 -0.020437 0.000366 0.000172 -0.000064 21 O 0.001625 0.002492 -0.000062 0.000171 0.000367 -0.020441 22 H 0.001156 -0.000242 -0.025391 -0.002070 0.000178 0.001566 23 H -0.000241 0.001155 0.001567 0.000177 -0.002062 -0.025384 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000900 0.003491 -0.038391 2 C -0.050069 0.366953 -0.038389 0.003489 0.000899 0.007059 3 C 0.005862 -0.049076 0.361726 -0.037716 0.001631 0.000197 4 C -0.000116 0.005622 -0.053194 0.356903 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028742 0.356915 -0.053190 6 C -0.049077 0.005863 0.000197 0.001627 -0.037701 0.361729 7 H 0.612033 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612034 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610159 -0.001209 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001209 0.625265 -0.011486 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011486 0.625228 -0.001214 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001214 0.610152 13 H -0.000002 -0.000064 -0.000543 -0.043452 0.004709 -0.000109 14 H -0.000064 -0.000002 -0.000109 0.004713 -0.043447 -0.000540 15 C 0.000247 0.000047 -0.008926 -0.005292 0.000463 0.000944 16 C 0.000047 0.000247 0.000944 0.000464 -0.005284 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000088 0.000087 0.000003 -0.000001 -0.000001 0.000003 20 O -0.000013 0.000454 0.000694 0.000142 -0.000004 -0.000014 21 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000695 22 H 0.000012 -0.000105 0.000007 0.007919 -0.000510 -0.000045 23 H -0.000105 0.000012 -0.000045 -0.000511 0.007908 0.000007 13 14 15 16 17 18 1 C 0.001826 -0.005811 -0.027139 -0.014274 0.002094 0.000173 2 C -0.005803 0.001829 -0.014276 -0.027130 0.002092 0.000173 3 C -0.034286 0.002203 0.108668 -0.005099 0.001061 -0.000104 4 C 0.368642 -0.035155 -0.016327 -0.008676 0.000003 0.000003 5 C -0.035152 0.368645 -0.008678 -0.016333 0.000003 0.000003 6 C 0.002208 -0.034294 -0.005092 0.108668 0.001062 -0.000104 7 H -0.000002 -0.000064 0.000247 0.000047 0.000109 0.000002 8 H -0.000064 -0.000002 0.000047 0.000247 0.000109 0.000002 9 H -0.000543 -0.000109 -0.008926 0.000944 -0.000074 0.000000 10 H -0.043452 0.004713 -0.005292 0.000464 -0.000011 0.000001 11 H 0.004709 -0.043447 0.000463 -0.005284 -0.000011 0.000001 12 H -0.000109 -0.000540 0.000944 -0.008925 -0.000074 0.000000 13 H 0.601470 -0.010679 0.002106 0.000388 0.000000 0.000000 14 H -0.010679 0.601469 0.000388 0.002106 0.000000 0.000000 15 C 0.002106 0.000388 4.925830 0.511394 -0.062517 0.005052 16 C 0.000388 0.002106 0.511394 4.925808 -0.062515 0.005055 17 C 0.000000 0.000000 -0.062517 -0.062515 4.653404 0.344921 18 H 0.000000 0.000000 0.005052 0.005055 0.344921 0.685962 19 H 0.000000 0.000000 0.005088 0.005085 0.370049 -0.067643 20 O -0.000024 -0.000001 0.232650 -0.040899 0.265685 -0.050477 21 O -0.000001 -0.000024 -0.040897 0.232655 0.265660 -0.050472 22 H -0.000275 0.000014 0.363410 -0.045551 0.005511 0.000722 23 H 0.000014 -0.000275 -0.045552 0.363411 0.005511 0.000722 19 20 21 22 23 1 C -0.000027 0.002496 0.001625 0.001156 -0.000241 2 C -0.000027 0.001626 0.002492 -0.000242 0.001155 3 C 0.000223 -0.020437 -0.000062 -0.025391 0.001567 4 C -0.000003 0.000366 0.000171 -0.002070 0.000177 5 C -0.000003 0.000172 0.000367 0.000178 -0.002062 6 C 0.000223 -0.000064 -0.020441 0.001566 -0.025384 7 H 0.000088 -0.000013 0.000454 0.000012 -0.000105 8 H 0.000087 0.000454 -0.000013 -0.000105 0.000012 9 H 0.000003 0.000694 -0.000014 0.000007 -0.000045 10 H -0.000001 0.000142 -0.000004 0.007919 -0.000511 11 H -0.000001 -0.000004 0.000142 -0.000510 0.007908 12 H 0.000003 -0.000014 0.000695 -0.000045 0.000007 13 H 0.000000 -0.000024 -0.000001 -0.000275 0.000014 14 H 0.000000 -0.000001 -0.000024 0.000014 -0.000275 15 C 0.005088 0.232650 -0.040897 0.363410 -0.045552 16 C 0.005085 -0.040899 0.232655 -0.045551 0.363411 17 C 0.370049 0.265685 0.265660 0.005511 0.005511 18 H -0.067643 -0.050477 -0.050472 0.000722 0.000722 19 H 0.603060 -0.034079 -0.034077 -0.000316 -0.000316 20 O -0.034079 8.198840 -0.046019 -0.034864 0.002095 21 O -0.034077 -0.046019 8.198888 0.002094 -0.034869 22 H -0.000316 -0.034864 0.002094 0.566946 -0.000242 23 H -0.000316 0.002095 -0.034869 -0.000242 0.566958 Mulliken charges: 1 1 C -0.101605 2 C -0.101580 3 C -0.147912 4 C -0.278297 5 C -0.278297 6 C -0.147909 7 H 0.123298 8 H 0.123299 9 H 0.124724 10 H 0.127340 11 H 0.127350 12 H 0.124727 13 H 0.149026 14 H 0.149033 15 C 0.078409 16 C 0.078414 17 C 0.207922 18 H 0.126012 19 H 0.152582 20 O -0.478326 21 O -0.478350 22 H 0.160076 23 H 0.160064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021694 2 C 0.021719 3 C -0.023188 4 C -0.001932 5 C -0.001914 6 C -0.023183 15 C 0.238485 16 C 0.238478 17 C 0.486516 20 O -0.478326 21 O -0.478350 APT charges: 1 1 C -0.068087 2 C -0.068016 3 C 0.096342 4 C 0.094286 5 C 0.094282 6 C 0.096384 7 H 0.007985 8 H 0.007987 9 H -0.023348 10 H -0.045918 11 H -0.045907 12 H -0.023341 13 H -0.051909 14 H -0.051918 15 C 0.311543 16 C 0.311546 17 C 0.812954 18 H -0.128399 19 H -0.052738 20 O -0.647172 21 O -0.647122 22 H 0.010283 23 H 0.010281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060102 2 C -0.060030 3 C 0.072994 4 C -0.003540 5 C -0.003543 6 C 0.073044 15 C 0.321826 16 C 0.321827 17 C 0.631817 20 O -0.647172 21 O -0.647122 Electronic spatial extent (au): = 1485.1921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3029 ZZ= -62.1438 XY= -0.0005 XZ= 2.8238 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0005 XZ= 2.8238 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7731 YYY= -0.0016 ZZZ= -0.9007 XYY= -4.0792 XXY= -0.0007 XXZ= 0.4492 XZZ= 11.0197 YZZ= 0.0002 YYZ= -2.8066 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9222 YYYY= -453.5188 ZZZZ= -374.8219 XXXY= -0.0016 XXXZ= 18.8641 YYYX= -0.0003 YYYZ= 0.0008 ZZZX= 10.3938 ZZZY= -0.0046 XXYY= -281.2281 XXZZ= -255.2326 YYZZ= -134.5011 XXYZ= 0.0041 YYXZ= 1.1859 ZZXY= -0.0003 N-N= 6.491425764543D+02 E-N=-2.463392884048D+03 KE= 4.958692802439D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026258 2 O -19.168143 29.026361 3 O -10.286021 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185786 15.881678 7 O -10.185615 15.887772 8 O -10.184999 15.891197 9 O -10.184983 15.885215 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290466 13 O -1.006406 2.783783 14 O -0.830584 1.393773 15 O -0.761098 1.732927 16 O -0.735992 1.473514 17 O -0.729960 1.511907 18 O -0.641462 1.871427 19 O -0.607850 1.696203 20 O -0.606734 1.505683 21 O -0.585295 1.405900 22 O -0.528810 1.344197 23 O -0.500670 1.235683 24 O -0.494694 0.988512 25 O -0.470845 1.372462 26 O -0.453094 1.129747 27 O -0.451444 1.558040 28 O -0.439882 1.455805 29 O -0.408474 1.373773 30 O -0.397520 1.222881 31 O -0.388483 1.335170 32 O -0.379529 1.738138 33 O -0.362683 1.577590 34 O -0.351212 2.029990 35 O -0.345826 1.372114 36 O -0.328496 2.080082 37 O -0.322522 1.474836 38 O -0.317249 1.376139 39 O -0.274651 1.485676 40 O -0.196482 1.364416 41 O -0.190518 1.731268 42 V -0.004621 1.485921 43 V 0.015432 1.609513 44 V 0.081001 0.915250 45 V 0.109306 1.687681 46 V 0.112674 1.183791 47 V 0.119657 0.934101 48 V 0.130575 1.027760 49 V 0.133831 1.168501 50 V 0.145667 1.769739 51 V 0.154506 1.476343 52 V 0.169647 1.340548 53 V 0.171648 1.166135 54 V 0.175194 1.480590 55 V 0.180019 1.673878 56 V 0.197235 1.280007 57 V 0.202998 1.210222 58 V 0.212513 2.247377 59 V 0.242897 1.377357 60 V 0.243183 1.426388 61 V 0.247893 1.298391 62 V 0.305770 1.659876 63 V 0.317431 1.461572 64 V 0.328670 1.784495 65 V 0.375848 2.420452 66 V 0.435524 1.974832 67 V 0.470781 1.836066 68 V 0.482677 1.849513 69 V 0.487324 1.723755 70 V 0.505735 1.943639 71 V 0.530412 2.088807 72 V 0.534102 2.109061 73 V 0.546823 2.682789 74 V 0.570175 2.010545 75 V 0.573646 2.105243 76 V 0.582492 1.893030 77 V 0.582917 2.333006 78 V 0.605970 2.037482 79 V 0.626453 1.941507 80 V 0.646686 2.544737 81 V 0.651717 2.585691 82 V 0.680277 2.396430 83 V 0.691774 2.207422 84 V 0.725480 2.419985 85 V 0.738154 2.502931 86 V 0.747080 2.102227 87 V 0.763053 2.595429 88 V 0.804862 2.689990 89 V 0.813011 2.493197 90 V 0.824741 2.636322 91 V 0.835674 2.550285 92 V 0.847819 2.543921 93 V 0.849114 2.717492 94 V 0.859124 2.467558 95 V 0.866604 2.758921 96 V 0.882306 2.477191 97 V 0.888051 2.763385 98 V 0.891084 2.716581 99 V 0.897251 2.420980 100 V 0.904022 2.640332 101 V 0.919493 2.645907 102 V 0.950558 2.581735 103 V 0.962272 2.723142 104 V 0.973371 2.502519 105 V 0.985607 2.702188 106 V 1.011342 2.626671 107 V 1.053416 2.444112 108 V 1.076122 2.863402 109 V 1.120414 2.670258 110 V 1.129675 2.448730 111 V 1.140316 2.491360 112 V 1.148108 2.912462 113 V 1.199605 2.731465 114 V 1.202994 2.410108 115 V 1.251523 2.443027 116 V 1.289931 2.614423 117 V 1.314311 3.088342 118 V 1.329320 2.513709 119 V 1.399921 2.550954 120 V 1.415055 2.593794 121 V 1.441394 2.613852 122 V 1.462961 2.614710 123 V 1.486723 2.665706 124 V 1.533130 2.751236 125 V 1.563876 2.815479 126 V 1.584172 2.784725 127 V 1.628984 2.826453 128 V 1.644030 2.794675 129 V 1.679834 2.875050 130 V 1.732439 2.883917 131 V 1.746857 2.873372 132 V 1.759799 3.108718 133 V 1.792160 3.008144 134 V 1.857987 3.081140 135 V 1.870888 3.167639 136 V 1.893826 3.375198 137 V 1.898631 3.266005 138 V 1.944160 3.272836 139 V 1.961293 3.454093 140 V 1.963138 3.439987 141 V 1.988870 3.731229 142 V 2.013177 3.677518 143 V 2.015462 3.676378 144 V 2.023229 3.500461 145 V 2.059266 3.569057 146 V 2.077814 3.498448 147 V 2.098782 3.469650 148 V 2.113553 3.535454 149 V 2.181213 3.674475 150 V 2.183700 3.631515 151 V 2.237845 3.551349 152 V 2.261892 3.625830 153 V 2.278245 3.580994 154 V 2.279623 3.533977 155 V 2.316275 3.724481 156 V 2.318617 3.591508 157 V 2.372392 3.754108 158 V 2.414587 3.847197 159 V 2.448611 3.809419 160 V 2.459890 3.794918 161 V 2.464063 3.874379 162 V 2.482323 3.840161 163 V 2.510883 4.035239 164 V 2.550402 3.953453 165 V 2.590763 4.382834 166 V 2.633655 4.414814 167 V 2.648740 4.252936 168 V 2.674129 4.230524 169 V 2.691910 4.389550 170 V 2.701519 4.314805 171 V 2.754769 4.306877 172 V 2.767574 4.287563 173 V 2.803446 4.638550 174 V 2.888695 4.501889 175 V 2.896760 4.660099 176 V 2.943392 4.756897 177 V 3.132747 4.935426 178 V 3.137584 4.878498 179 V 4.011862 10.923806 180 V 4.124324 10.774180 181 V 4.127725 10.127368 182 V 4.223111 10.317903 183 V 4.288366 10.231839 184 V 4.360756 10.435596 185 V 4.379893 10.329609 186 V 4.448622 10.394598 187 V 4.509004 10.502739 188 V 4.603246 10.567448 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692802439D+02 Exact polarizability: 113.357 0.001 96.187 -1.771 0.001 95.222 Approx polarizability: 162.477 0.003 176.001 -16.892 0.002 166.124 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 --- -520.8947 -6.3909 -4.7035 -4.5794 -0.0001 0.0005 Low frequencies --- 0.0008 65.8830 111.1537 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843961 6.7633257 5.4519102 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 -- -520.8947 65.8723 111.1530 Red. masses -- 7.0571 3.4204 2.2875 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5112 0.3411 1.2865 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 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 8 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 14 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 15 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 22 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 23 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8576 162.6264 167.6347 Red. masses -- 4.4030 2.6032 4.6569 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 -0.04 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 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 6 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 9 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 14 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 15 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 18 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 20 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 22 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 23 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 7 8 9 A A A Frequencies -- 232.5569 264.5661 391.1413 Red. masses -- 4.1718 4.1077 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 0.05 -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 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 5 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 7 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 13 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 14 1 0.02 0.21 -0.29 0.18 -0.01 -0.28 0.05 -0.02 0.30 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 19 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 21 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 22 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 23 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 10 11 12 A A A Frequencies -- 527.5269 549.2847 582.5800 Red. masses -- 3.2824 5.4811 3.8362 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0241 0.0083 1.1322 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 2 6 -0.23 -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 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 5 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 6 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 8 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 10 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 14 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 21 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 22 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 23 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 13 14 15 A A A Frequencies -- 597.3782 700.9911 744.6179 Red. masses -- 5.4914 1.1696 6.5788 Frc consts -- 1.1546 0.3386 2.1491 IR Inten -- 2.4052 19.8459 1.5315 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 0.08 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 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 5 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 7 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 8 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 9 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 10 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 12 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 13 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 14 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 15 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 16 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 18 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 20 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 21 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 22 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 23 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 16 17 18 A A A Frequencies -- 781.1994 817.5802 818.3782 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4368 0.9448 26.6165 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 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 5 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 6 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 8 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 11 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 15 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 16 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 22 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 23 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 19 20 21 A A A Frequencies -- 837.5924 849.3906 866.8271 Red. masses -- 1.9910 1.6200 3.8477 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6360 1.7946 11.9651 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 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 6 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 7 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 8 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 23 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 22 23 24 A A A Frequencies -- 925.8680 961.4555 961.7301 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1784 0.7981 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 0.13 -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 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 5 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 7 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 8 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.12 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 14 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.08 0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 19 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 22 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 23 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 0.04 -0.01 0.01 25 26 27 A A A Frequencies -- 972.1241 1008.1350 1016.8958 Red. masses -- 3.5436 1.7772 5.8216 Frc consts -- 1.9730 1.0642 3.5469 IR Inten -- 62.0289 6.3562 2.3013 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 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 5 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 7 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 8 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 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 0.00 0.04 0.00 0.07 0.05 0.09 0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 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 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 15 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 16 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 17 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 18 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 19 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 20 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 21 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 22 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 23 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 28 29 30 A A A Frequencies -- 1024.9431 1051.8549 1072.3407 Red. masses -- 2.8540 2.0157 1.8904 Frc consts -- 1.7665 1.3140 1.2807 IR Inten -- 4.6106 5.3937 82.6019 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 0.03 -0.15 0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 5 6 0.03 0.15 0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 6 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 7 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 0.03 0.10 -0.05 8 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 9 1 0.19 0.16 0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 10 1 0.18 -0.30 0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 0.18 0.30 0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 12 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 13 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 14 1 0.04 0.18 0.05 0.21 -0.05 0.40 0.05 0.14 0.04 15 6 0.02 0.02 0.03 0.03 0.01 0.01 0.06 0.10 0.05 16 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 17 6 -0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 0.01 18 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 0.11 19 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 20 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 21 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 22 1 0.05 0.10 -0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 23 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 31 32 33 A A A Frequencies -- 1080.2077 1111.3680 1163.9674 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0757 1.2707 1.2020 IR Inten -- 1.4109 4.7899 9.4498 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 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 7 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 10 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 11 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 12 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 13 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 14 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 15 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 16 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 17 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 19 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 20 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 21 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 22 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 23 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6572 1191.3271 1198.8533 Red. masses -- 1.1789 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2505 0.0073 235.7029 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 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 7 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.12 8 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 9 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 10 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 11 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 12 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 13 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 14 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 16 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 17 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 18 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 19 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 22 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 23 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 37 38 39 A A A Frequencies -- 1212.5820 1233.9242 1290.5920 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3209 4.8118 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 -0.02 0.00 0.03 -0.04 0.01 0.03 5 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 7 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 8 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 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 0.15 0.22 0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 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 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 15 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 16 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 19 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 23 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 40 41 42 A A A Frequencies -- 1305.0114 1324.0162 1370.2902 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8562 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 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 8 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 14 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 15 6 0.06 -0.06 0.05 -0.02 0.03 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 0.00 -0.01 0.00 0.00 0.00 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 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 23 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1409 1459.6366 1461.2605 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4395 58.7533 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 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 8 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 10 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 13 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 14 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 21 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 22 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 23 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 46 47 48 A A A Frequencies -- 1483.5636 1518.1609 1539.0061 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6964 0.8049 9.8856 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 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 5 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 7 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 8 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 9 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 13 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 14 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 23 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 49 50 51 A A A Frequencies -- 1568.9714 1573.4616 1613.1529 Red. masses -- 2.6927 1.2349 3.8026 Frc consts -- 3.9055 1.8013 5.8302 IR Inten -- 18.6445 1.1935 1.7835 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 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 6 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 9 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 10 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 11 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 13 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 14 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 15 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 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 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 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 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 20 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 23 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 52 53 54 A A A Frequencies -- 2966.7016 3016.5031 3032.3292 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7452 IR Inten -- 203.6972 36.2171 76.4629 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 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 6 6 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 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.43 11 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.48 0.16 -0.14 14 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.50 -0.17 -0.15 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 -0.07 0.00 0.04 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 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4187 3058.2840 3111.5077 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2505 IR Inten -- 3.7561 54.7736 40.9698 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 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 0.11 0.21 -0.55 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.37 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 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 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 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 0.22 0.00 0.96 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3160.3546 3163.3327 3182.8030 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9988 2.4072 29.6907 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 7 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 8 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 9 1 -0.09 0.62 0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6341 3240.2400 3259.6224 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2839 0.3587 8.2282 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 23 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.889161806.499371946.00382 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 0.00002 Z -0.02683 -0.00002 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): 1.95342 0.99903 0.92741 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: 94.78 159.92 189.71 233.98 241.19 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.31 1177.46 1205.11 1222.08 1247.17 1332.12 1383.32 1383.71 1398.67 1450.48 1463.08 1474.66 1513.38 1542.86 1554.18 1599.01 1674.69 1708.77 1714.05 1724.88 1744.63 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.09 2102.43 2134.51 2184.29 2214.28 2257.40 2263.86 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.76 4547.04 4551.32 4579.34 4602.12 4661.98 4689.86 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 95.633 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 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 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 0.133027D-72 -72.876059 -167.803327 Total V=0 0.126384D+17 16.101692 37.075516 Vib (Bot) 0.279714D-86 -86.553285 -199.296304 Vib (Bot) 1 0.313265D+01 0.495912 1.141879 Vib (Bot) 2 0.184216D+01 0.265327 0.610938 Vib (Bot) 3 0.154538D+01 0.189035 0.435269 Vib (Bot) 4 0.124212D+01 0.094163 0.216818 Vib (Bot) 5 0.120310D+01 0.080300 0.184898 Vib (Bot) 6 0.845974D+00 -0.072643 -0.167267 Vib (Bot) 7 0.732491D+00 -0.135197 -0.311304 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779538 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191171 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252115 Vib (Bot) 11 0.260888D+00 -0.583546 -1.343664 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265745D+03 2.424466 5.582539 Vib (V=0) 1 0.367230D+01 0.564938 1.300818 Vib (V=0) 2 0.240881D+01 0.381802 0.879132 Vib (V=0) 3 0.212425D+01 0.327206 0.753420 Vib (V=0) 4 0.183898D+01 0.264576 0.609209 Vib (V=0) 5 0.180286D+01 0.255962 0.589373 Vib (V=0) 6 0.148269D+01 0.171049 0.393855 Vib (V=0) 7 0.138687D+01 0.142037 0.327052 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645130D+06 5.809647 13.377207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002945 0.000000651 -0.000002400 2 6 0.000001854 -0.000000667 0.000000245 3 6 -0.000000767 0.000002140 0.000000291 4 6 0.000000644 -0.000001775 -0.000002068 5 6 -0.000001670 0.000002868 -0.000002289 6 6 0.000002793 -0.000002034 0.000004025 7 1 -0.000000084 0.000000297 -0.000000897 8 1 0.000000289 -0.000000513 -0.000000780 9 1 0.000002503 0.000000377 0.000002557 10 1 -0.000000435 -0.000000624 -0.000001496 11 1 -0.000001918 0.000000974 -0.000001079 12 1 0.000000629 -0.000000233 -0.000000272 13 1 -0.000000450 -0.000000401 -0.000000848 14 1 0.000000011 -0.000000059 -0.000002245 15 6 -0.000003558 -0.000003818 0.000002289 16 6 0.000000696 -0.000000486 -0.000006861 17 6 0.000002068 -0.000023510 0.000004222 18 1 0.000000765 -0.000003592 0.000001969 19 1 0.000000184 0.000002040 0.000002775 20 8 0.000009643 0.000016689 0.000001544 21 8 -0.000007238 0.000015202 0.000002020 22 1 -0.000003750 -0.000002340 -0.000002435 23 1 0.000000736 -0.000001187 0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023510 RMS 0.000004635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014648 RMS 0.000002144 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 --- 0.03514 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 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25587 0.26776 0.27963 0.28373 Eigenvalues --- 0.31353 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R16 R8 D69 D67 D73 1 -0.56948 -0.56940 0.17310 -0.17305 -0.15255 D76 D5 D11 D17 D44 1 0.15253 0.12040 -0.12039 0.11463 -0.11462 Angle between quadratic step and forces= 79.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020196 RMS(Int)= 0.00000002 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 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 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 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34840 0.00000 0.00000 -0.00008 -0.00008 4.34832 R9 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34837 0.00000 0.00000 -0.00004 -0.00004 4.34833 R17 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R18 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R19 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R20 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R21 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R22 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R24 2.68433 0.00001 0.00000 0.00007 0.00007 2.68440 R25 2.68446 -0.00001 0.00000 -0.00006 -0.00006 2.68440 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.06894 0.00000 0.00000 0.00000 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A8 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A9 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64385 0.00000 0.00000 0.00009 0.00009 1.64394 A12 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A15 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A16 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92274 A23 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A24 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A28 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A29 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A30 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A31 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A32 1.78495 0.00000 0.00000 -0.00011 -0.00011 1.78483 A33 1.54586 0.00000 0.00000 0.00019 0.00019 1.54605 A34 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A35 2.22095 0.00000 0.00000 -0.00007 -0.00007 2.22089 A36 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A39 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A40 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90156 A41 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A44 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A45 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A46 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A47 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A48 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A49 1.84722 -0.00001 0.00000 -0.00001 -0.00001 1.84721 A50 1.84717 0.00000 0.00000 0.00004 0.00004 1.84721 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.89305 0.00000 0.00000 -0.00007 -0.00007 2.89298 D3 -2.89295 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 0.58105 0.00000 0.00000 -0.00009 -0.00009 0.58096 D6 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D7 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D8 -2.81007 0.00000 0.00000 -0.00011 -0.00011 -2.81018 D9 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D10 1.73972 0.00000 0.00000 -0.00003 -0.00003 1.73970 D11 -0.58092 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D12 2.98715 0.00000 0.00000 0.00009 0.00009 2.98724 D13 1.15231 0.00000 0.00000 0.00004 0.00004 1.15234 D14 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D15 0.09510 0.00000 0.00000 0.00010 0.00010 0.09520 D16 -1.73974 0.00000 0.00000 0.00005 0.00005 -1.73970 D17 0.55017 0.00000 0.00000 0.00031 0.00031 0.55048 D18 2.72511 0.00000 0.00000 0.00031 0.00031 2.72543 D19 -1.55842 0.00000 0.00000 0.00033 0.00033 -1.55809 D20 -3.00551 0.00000 0.00000 0.00018 0.00018 -3.00534 D21 -0.83057 0.00000 0.00000 0.00018 0.00018 -0.83039 D22 1.16909 0.00000 0.00000 0.00019 0.00019 1.16928 D23 -1.21370 0.00000 0.00000 0.00028 0.00028 -1.21342 D24 0.96125 0.00000 0.00000 0.00028 0.00028 0.96153 D25 2.96090 0.00000 0.00000 0.00030 0.00030 2.96120 D26 -0.99667 0.00000 0.00000 0.00016 0.00016 -0.99651 D27 1.00131 0.00000 0.00000 0.00014 0.00014 1.00145 D28 3.03970 0.00000 0.00000 0.00016 0.00016 3.03987 D29 1.12692 0.00000 0.00000 0.00013 0.00013 1.12706 D30 3.12490 0.00000 0.00000 0.00011 0.00011 3.12502 D31 -1.11988 0.00000 0.00000 0.00013 0.00013 -1.11975 D32 -3.11083 0.00000 0.00000 0.00017 0.00017 -3.11066 D33 -1.11285 0.00000 0.00000 0.00015 0.00015 -1.11270 D34 0.92555 0.00000 0.00000 0.00017 0.00017 0.92572 D35 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D36 2.16778 0.00000 0.00000 -0.00047 -0.00047 2.16732 D37 -2.09684 0.00000 0.00000 -0.00048 -0.00048 -2.09732 D38 -2.16687 0.00000 0.00000 -0.00045 -0.00045 -2.16732 D39 0.00048 0.00000 0.00000 -0.00049 -0.00049 0.00000 D40 2.01904 0.00000 0.00000 -0.00050 -0.00050 2.01855 D41 2.09778 0.00000 0.00000 -0.00046 -0.00046 2.09732 D42 -2.01805 0.00000 0.00000 -0.00050 -0.00050 -2.01855 D43 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D44 -0.55083 0.00000 0.00000 0.00036 0.00036 -0.55047 D45 3.00508 0.00000 0.00000 0.00026 0.00026 3.00534 D46 1.21317 0.00000 0.00000 0.00025 0.00025 1.21342 D47 -2.72580 0.00000 0.00000 0.00038 0.00038 -2.72542 D48 0.83011 0.00000 0.00000 0.00028 0.00028 0.83039 D49 -0.96180 0.00000 0.00000 0.00027 0.00027 -0.96153 D50 1.55770 0.00000 0.00000 0.00039 0.00039 1.55809 D51 -1.16957 0.00000 0.00000 0.00029 0.00029 -1.16928 D52 -2.96148 0.00000 0.00000 0.00028 0.00028 -2.96120 D53 0.99632 0.00000 0.00000 0.00019 0.00019 0.99651 D54 -1.00166 0.00000 0.00000 0.00022 0.00022 -1.00145 D55 -3.04008 0.00000 0.00000 0.00021 0.00021 -3.03987 D56 -1.12722 0.00000 0.00000 0.00016 0.00016 -1.12706 D57 -3.12520 0.00000 0.00000 0.00018 0.00018 -3.12502 D58 1.11957 0.00000 0.00000 0.00018 0.00018 1.11975 D59 3.11048 0.00000 0.00000 0.00018 0.00018 3.11066 D60 1.11250 0.00000 0.00000 0.00020 0.00020 1.11270 D61 -0.92592 0.00000 0.00000 0.00020 0.00020 -0.92572 D62 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D63 1.91815 0.00000 0.00000 -0.00021 -0.00021 1.91794 D64 -1.77268 0.00000 0.00000 -0.00017 -0.00017 -1.77285 D65 -1.91786 0.00000 0.00000 -0.00008 -0.00008 -1.91794 D66 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D67 2.59245 0.00000 0.00000 -0.00006 -0.00006 2.59240 D68 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D69 -2.59241 0.00000 0.00000 0.00002 0.00002 -2.59239 D70 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D71 -2.16086 0.00000 0.00000 0.00020 0.00020 -2.16065 D72 -0.18733 0.00000 0.00000 0.00016 0.00016 -0.18717 D73 2.47170 0.00000 0.00000 0.00004 0.00004 2.47174 D74 2.16066 0.00000 0.00000 -0.00001 -0.00001 2.16065 D75 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D76 -2.47170 0.00000 0.00000 -0.00004 -0.00004 -2.47174 D77 -1.78309 0.00000 0.00000 -0.00016 -0.00016 -1.78325 D78 2.37617 0.00000 0.00000 -0.00014 -0.00014 2.37604 D79 0.30161 0.00000 0.00000 -0.00017 -0.00017 0.30144 D80 1.78315 0.00000 0.00000 0.00010 0.00010 1.78325 D81 -2.37614 0.00000 0.00000 0.00011 0.00011 -2.37604 D82 -0.30154 0.00000 0.00000 0.00010 0.00010 -0.30144 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-5.185484D-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(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,21) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0814 -DE/DX = 0.0 ! ! R22 R(17,18) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5407 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6713 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0016 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.317 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.948 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1857 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4775 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8253 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1638 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.0595 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9634 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.1842 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3228 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8253 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.963 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.1838 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1663 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.0563 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3244 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6656 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3207 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9494 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1931 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4786 -DE/DX = 0.0 ! ! A31 A(3,15,16) 107.0501 -DE/DX = 0.0 ! ! A32 A(3,15,20) 102.2698 -DE/DX = 0.0 ! ! A33 A(3,15,22) 88.5712 -DE/DX = 0.0 ! ! A34 A(16,15,20) 108.9499 -DE/DX = 0.0 ! ! A35 A(16,15,22) 127.2513 -DE/DX = 0.0 ! ! A36 A(20,15,22) 116.4625 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.0503 -DE/DX = 0.0 ! ! A38 A(6,16,21) 102.2637 -DE/DX = 0.0 ! ! A39 A(6,16,23) 88.5839 -DE/DX = 0.0 ! ! A40 A(15,16,21) 108.9522 -DE/DX = 0.0 ! ! A41 A(15,16,23) 127.2458 -DE/DX = 0.0 ! ! A42 A(21,16,23) 116.4612 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.5838 -DE/DX = 0.0 ! ! A44 A(18,17,20) 109.8905 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.8909 -DE/DX = 0.0 ! ! A46 A(19,17,20) 109.5625 -DE/DX = 0.0 ! ! A47 A(19,17,21) 109.5594 -DE/DX = 0.0 ! ! A48 A(20,17,21) 107.2918 -DE/DX = 0.0 ! ! A49 A(15,20,17) 105.8379 -DE/DX = 0.0 ! ! A50 A(16,21,17) 105.835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0034 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7596 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7536 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2919 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1565 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0241 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0052 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4537 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.284 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1512 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0222 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0138 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4491 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6799 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5221 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1375 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -89.2906 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2033 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5879 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 66.9839 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.54 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0754 -DE/DX = 0.0 ! ! D25 D(15,3,4,13) 169.6472 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.1052 -DE/DX = 0.0 ! ! D27 D(2,3,15,20) 57.3707 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 174.1623 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.568 -DE/DX = 0.0 ! ! D30 D(4,3,15,20) 179.0438 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -64.1646 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2373 -DE/DX = 0.0 ! ! D33 D(9,3,15,20) -63.7615 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) 53.0301 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0248 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2049 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.14 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1524 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0277 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6827 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.194 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6259 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0292 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5604 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1783 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5096 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.177 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5616 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -55.1071 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 89.2497 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -67.0116 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) -169.6803 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) 57.0847 -DE/DX = 0.0 ! ! D54 D(1,6,16,21) -57.3911 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -174.1837 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -64.5847 -DE/DX = 0.0 ! ! D57 D(5,6,16,21) -179.0605 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) 64.1469 -DE/DX = 0.0 ! ! D59 D(12,6,16,15) 178.2174 -DE/DX = 0.0 ! ! D60 D(12,6,16,21) 63.7416 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) -53.051 -DE/DX = 0.0 ! ! D62 D(3,15,16,6) 0.0115 -DE/DX = 0.0 ! ! D63 D(3,15,16,21) 109.9021 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) -101.5668 -DE/DX = 0.0 ! ! D65 D(20,15,16,6) -109.8851 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0055 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) 148.5366 -DE/DX = 0.0 ! ! D68 D(22,15,16,6) 101.575 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) -148.5343 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0032 -DE/DX = 0.0 ! ! D71 D(3,15,20,17) -123.8079 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) -10.7334 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) 141.6178 -DE/DX = 0.0 ! ! D74 D(6,16,21,17) 123.7968 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) 10.7239 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) -141.6179 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -102.1634 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 136.1447 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) 17.2808 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 102.1668 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -136.143 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) -17.277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RB3LYP|6-31G(d)|C9H12O2|LO915|14-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||TS endo B3LYP||0,1|C,0.7852498099,-0.7056769834,1.529193162 7|C,0.7854146526,0.7057633529,1.5291575508|C,1.1079800512,1.3663746717 ,0.3580093686|C,2.1155213095,0.7786995857,-0.6082176237|C,2.1156196791 ,-0.7789678173,-0.6079261858|C,1.1077337826,-1.3664081012,0.3580853628 |H,0.318457989,-1.245224511,2.3493957783|H,0.3187861433,1.2454652894,2 .3493516735|H,0.9706206564,2.445323666,0.3054358544|H,1.943960698,1.17 14488596,-1.6194687472|H,1.9445976913,-1.1721076837,-1.619112016|H,0.9 702061397,-2.4453380777,0.3055861651|H,3.1128797358,1.1398629488,-0.32 18080127|H,3.1128807052,-1.1398909449,-0.3208732029|C,-0.7166454987,0. 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SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 42 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 12:38:58 2018.