Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51136 0.65341 0. C -2.2926 1.3539 -1.28387 C -2.29265 -0.04548 -1.28463 H -0.67799 0.65297 1.08514 H -2.61953 2.06876 -2.01461 H -2.62001 -0.75987 -2.01557 H 0.53428 0.65333 -0.33222 O -1.16575 1.81799 -0.57172 O -1.16621 -0.51051 -0.57265 C -3.51554 -0.051 1.12397 C -3.51504 1.35695 1.12463 C -3.905 2.01035 -0.03667 C -4.99572 1.42575 -0.90214 C -4.9963 -0.11681 -0.9028 C -3.90613 -0.70302 -0.03782 H -3.05395 -0.59697 1.94146 H -3.05318 1.90185 1.94266 H -3.75048 3.0838 -0.13801 H -5.96914 1.79161 -0.5103 H -5.97001 -0.48223 -0.51122 H -3.75202 -1.77637 -0.1405 H -4.93295 1.81186 -1.93633 H -4.93389 -0.50209 -1.93731 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 estimate D2E/DX2 ! ! R2 R(1,7) 1.0972 estimate D2E/DX2 ! ! R3 R(1,8) 1.453 estimate D2E/DX2 ! ! R4 R(1,9) 1.4531 estimate D2E/DX2 ! ! R5 R(2,3) 1.3994 estimate D2E/DX2 ! ! R6 R(2,5) 1.0733 estimate D2E/DX2 ! ! R7 R(2,8) 1.4115 estimate D2E/DX2 ! ! R8 R(2,12) 2.1416 estimate D2E/DX2 ! ! R9 R(3,6) 1.0732 estimate D2E/DX2 ! ! R10 R(3,9) 1.4114 estimate D2E/DX2 ! ! R11 R(3,15) 2.1425 estimate D2E/DX2 ! ! R12 R(10,11) 1.4079 estimate D2E/DX2 ! ! R13 R(10,15) 1.3883 estimate D2E/DX2 ! ! R14 R(10,16) 1.086 estimate D2E/DX2 ! ! R15 R(11,12) 1.3884 estimate D2E/DX2 ! ! R16 R(11,17) 1.086 estimate D2E/DX2 ! ! R17 R(12,13) 1.5101 estimate D2E/DX2 ! ! R18 R(12,18) 1.0892 estimate D2E/DX2 ! ! R19 R(13,14) 1.5426 estimate D2E/DX2 ! ! R20 R(13,19) 1.1113 estimate D2E/DX2 ! ! R21 R(13,22) 1.1057 estimate D2E/DX2 ! ! R22 R(14,15) 1.5101 estimate D2E/DX2 ! ! R23 R(14,20) 1.1113 estimate D2E/DX2 ! ! R24 R(14,23) 1.1057 estimate D2E/DX2 ! ! R25 R(15,21) 1.0892 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.3555 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.716 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.7118 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.0668 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.0662 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.4971 estimate D2E/DX2 ! ! A7 A(3,2,5) 131.7345 estimate D2E/DX2 ! ! A8 A(3,2,8) 109.2143 estimate D2E/DX2 ! ! A9 A(3,2,12) 107.8678 estimate D2E/DX2 ! ! A10 A(5,2,8) 111.574 estimate D2E/DX2 ! ! A11 A(5,2,12) 87.8795 estimate D2E/DX2 ! ! A12 A(8,2,12) 101.9152 estimate D2E/DX2 ! ! A13 A(2,3,6) 131.7623 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.219 estimate D2E/DX2 ! ! A15 A(2,3,15) 107.8555 estimate D2E/DX2 ! ! A16 A(6,3,9) 111.573 estimate D2E/DX2 ! ! A17 A(6,3,15) 87.8418 estimate D2E/DX2 ! ! A18 A(9,3,15) 101.9086 estimate D2E/DX2 ! ! A19 A(1,8,2) 107.1293 estimate D2E/DX2 ! ! A20 A(1,9,3) 107.1307 estimate D2E/DX2 ! ! A21 A(11,10,15) 118.0436 estimate D2E/DX2 ! ! A22 A(11,10,16) 120.147 estimate D2E/DX2 ! ! A23 A(15,10,16) 120.8896 estimate D2E/DX2 ! ! A24 A(10,11,12) 118.0425 estimate D2E/DX2 ! ! A25 A(10,11,17) 120.1494 estimate D2E/DX2 ! ! A26 A(12,11,17) 120.888 estimate D2E/DX2 ! ! A27 A(2,12,11) 97.5497 estimate D2E/DX2 ! ! A28 A(2,12,13) 95.2425 estimate D2E/DX2 ! ! A29 A(2,12,18) 98.1111 estimate D2E/DX2 ! ! A30 A(11,12,13) 120.0036 estimate D2E/DX2 ! ! A31 A(11,12,18) 120.1172 estimate D2E/DX2 ! ! A32 A(13,12,18) 115.5093 estimate D2E/DX2 ! ! A33 A(12,13,14) 112.808 estimate D2E/DX2 ! ! A34 A(12,13,19) 107.6463 estimate D2E/DX2 ! ! A35 A(12,13,22) 111.092 estimate D2E/DX2 ! ! A36 A(14,13,19) 109.2103 estimate D2E/DX2 ! ! A37 A(14,13,22) 110.4154 estimate D2E/DX2 ! ! A38 A(19,13,22) 105.3406 estimate D2E/DX2 ! ! A39 A(13,14,15) 112.8104 estimate D2E/DX2 ! ! A40 A(13,14,20) 109.2087 estimate D2E/DX2 ! ! A41 A(13,14,23) 110.4162 estimate D2E/DX2 ! ! A42 A(15,14,20) 107.6416 estimate D2E/DX2 ! ! A43 A(15,14,23) 111.0944 estimate D2E/DX2 ! ! A44 A(20,14,23) 105.341 estimate D2E/DX2 ! ! A45 A(3,15,10) 97.5262 estimate D2E/DX2 ! ! A46 A(3,15,14) 95.2322 estimate D2E/DX2 ! ! A47 A(3,15,21) 98.1069 estimate D2E/DX2 ! ! A48 A(10,15,14) 120.0087 estimate D2E/DX2 ! ! A49 A(10,15,21) 120.1257 estimate D2E/DX2 ! ! A50 A(14,15,21) 115.5115 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -108.2124 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 124.6629 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 8.7623 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 108.2277 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -124.6508 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -8.7498 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0416 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 146.3985 estimate D2E/DX2 ! ! D9 D(5,2,3,15) -103.6095 estimate D2E/DX2 ! ! D10 D(8,2,3,6) -146.4188 estimate D2E/DX2 ! ! D11 D(8,2,3,9) 0.0213 estimate D2E/DX2 ! ! D12 D(8,2,3,15) 110.0133 estimate D2E/DX2 ! ! D13 D(12,2,3,6) 103.5779 estimate D2E/DX2 ! ! D14 D(12,2,3,9) -109.982 estimate D2E/DX2 ! ! D15 D(12,2,3,15) 0.01 estimate D2E/DX2 ! ! D16 D(3,2,8,1) -5.5523 estimate D2E/DX2 ! ! D17 D(5,2,8,1) -159.1713 estimate D2E/DX2 ! ! D18 D(12,2,8,1) 108.3775 estimate D2E/DX2 ! ! D19 D(3,2,12,11) 57.2467 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -63.9988 estimate D2E/DX2 ! ! D21 D(3,2,12,18) 179.263 estimate D2E/DX2 ! ! D22 D(5,2,12,11) -169.2847 estimate D2E/DX2 ! ! D23 D(5,2,12,13) 69.4698 estimate D2E/DX2 ! ! D24 D(5,2,12,18) -47.2684 estimate D2E/DX2 ! ! D25 D(8,2,12,11) -57.6774 estimate D2E/DX2 ! ! D26 D(8,2,12,13) -178.9229 estimate D2E/DX2 ! ! D27 D(8,2,12,18) 64.3389 estimate D2E/DX2 ! ! D28 D(2,3,9,1) 5.5184 estimate D2E/DX2 ! ! D29 D(6,3,9,1) 159.1968 estimate D2E/DX2 ! ! D30 D(15,3,9,1) -108.3963 estimate D2E/DX2 ! ! D31 D(2,3,15,10) -57.2647 estimate D2E/DX2 ! ! D32 D(2,3,15,14) 63.9795 estimate D2E/DX2 ! ! D33 D(2,3,15,21) -179.283 estimate D2E/DX2 ! ! D34 D(6,3,15,10) 169.2551 estimate D2E/DX2 ! ! D35 D(6,3,15,14) -69.5007 estimate D2E/DX2 ! ! D36 D(6,3,15,21) 47.2368 estimate D2E/DX2 ! ! D37 D(9,3,15,10) 57.657 estimate D2E/DX2 ! ! D38 D(9,3,15,14) 178.9012 estimate D2E/DX2 ! ! D39 D(9,3,15,21) -64.3612 estimate D2E/DX2 ! ! D40 D(15,10,11,12) -0.0091 estimate D2E/DX2 ! ! D41 D(15,10,11,17) -169.1306 estimate D2E/DX2 ! ! D42 D(16,10,11,12) 169.1144 estimate D2E/DX2 ! ! D43 D(16,10,11,17) -0.0071 estimate D2E/DX2 ! ! D44 D(11,10,15,3) 65.0943 estimate D2E/DX2 ! ! D45 D(11,10,15,14) -35.4227 estimate D2E/DX2 ! ! D46 D(11,10,15,21) 169.0472 estimate D2E/DX2 ! ! D47 D(16,10,15,3) -103.9447 estimate D2E/DX2 ! ! D48 D(16,10,15,14) 155.5382 estimate D2E/DX2 ! ! D49 D(16,10,15,21) 0.0082 estimate D2E/DX2 ! ! D50 D(10,11,12,2) -65.1056 estimate D2E/DX2 ! ! D51 D(10,11,12,13) 35.4367 estimate D2E/DX2 ! ! D52 D(10,11,12,18) -169.076 estimate D2E/DX2 ! ! D53 D(17,11,12,2) 103.9319 estimate D2E/DX2 ! ! D54 D(17,11,12,13) -155.5258 estimate D2E/DX2 ! ! D55 D(17,11,12,18) -0.0386 estimate D2E/DX2 ! ! D56 D(2,12,13,14) 68.1318 estimate D2E/DX2 ! ! D57 D(2,12,13,19) -171.3145 estimate D2E/DX2 ! ! D58 D(2,12,13,22) -56.464 estimate D2E/DX2 ! ! D59 D(11,12,13,14) -33.7174 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 86.8362 estimate D2E/DX2 ! ! D61 D(11,12,13,22) -158.3133 estimate D2E/DX2 ! ! D62 D(18,12,13,14) 169.714 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -69.7324 estimate D2E/DX2 ! ! D64 D(18,12,13,22) 45.1181 estimate D2E/DX2 ! ! D65 D(12,13,14,15) 0.0027 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 119.6519 estimate D2E/DX2 ! ! D67 D(12,13,14,23) -124.9679 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -119.652 estimate D2E/DX2 ! ! D69 D(19,13,14,20) -0.0028 estimate D2E/DX2 ! ! D70 D(19,13,14,23) 115.3774 estimate D2E/DX2 ! ! D71 D(22,13,14,15) 124.9678 estimate D2E/DX2 ! ! D72 D(22,13,14,20) -115.383 estimate D2E/DX2 ! ! D73 D(22,13,14,23) -0.0028 estimate D2E/DX2 ! ! D74 D(13,14,15,3) -68.1057 estimate D2E/DX2 ! ! D75 D(13,14,15,10) 33.7107 estimate D2E/DX2 ! ! D76 D(13,14,15,21) -169.6783 estimate D2E/DX2 ! ! D77 D(20,14,15,3) 171.3444 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -86.8392 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 69.7718 estimate D2E/DX2 ! ! D80 D(23,14,15,3) 56.4949 estimate D2E/DX2 ! ! D81 D(23,14,15,10) 158.3113 estimate D2E/DX2 ! ! D82 D(23,14,15,21) -45.0777 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511364 0.653409 0.000000 2 6 0 -2.292598 1.353896 -1.283869 3 6 0 -2.292651 -0.045478 -1.284634 4 1 0 -0.677987 0.652971 1.085140 5 1 0 -2.619530 2.068755 -2.014608 6 1 0 -2.620012 -0.759874 -2.015570 7 1 0 0.534280 0.653333 -0.332219 8 8 0 -1.165748 1.817990 -0.571724 9 8 0 -1.166210 -0.510515 -0.572647 10 6 0 -3.515541 -0.050999 1.123966 11 6 0 -3.515040 1.356949 1.124629 12 6 0 -3.905005 2.010354 -0.036673 13 6 0 -4.995716 1.425752 -0.902143 14 6 0 -4.996305 -0.116806 -0.902800 15 6 0 -3.906130 -0.703021 -0.037815 16 1 0 -3.053954 -0.596968 1.941457 17 1 0 -3.053182 1.901853 1.942662 18 1 0 -3.750478 3.083803 -0.138012 19 1 0 -5.969141 1.791610 -0.510302 20 1 0 -5.970011 -0.482228 -0.511215 21 1 0 -3.752019 -1.776372 -0.140503 22 1 0 -4.932952 1.811861 -1.936329 23 1 0 -4.933887 -0.502095 -1.937310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304733 0.000000 3 C 2.304715 1.399374 0.000000 4 H 1.097858 2.951350 2.951406 0.000000 5 H 3.241329 1.073260 2.260463 3.922049 0.000000 6 H 3.241340 2.260666 1.073217 3.921989 2.828629 7 H 1.097151 3.063930 3.063816 1.865073 3.844525 8 O 1.453044 1.411497 2.291433 2.083357 2.063560 9 O 1.453089 2.291422 1.411402 2.083343 3.293027 10 C 3.283987 3.044173 2.701267 2.923832 3.891894 11 C 3.283569 2.700970 3.043942 2.923357 3.341170 12 C 3.655057 2.141563 2.895434 3.676221 2.359679 13 C 4.638943 2.730884 3.101190 4.815524 2.701350 14 C 4.639286 3.101324 2.731415 4.815842 3.414946 15 C 3.655922 2.896039 2.142483 3.677044 3.639477 16 H 3.434743 3.845551 3.360266 2.817951 4.790120 17 H 3.434150 3.359947 3.845250 2.817197 3.984457 18 H 4.051879 2.535938 3.637637 4.104296 2.414742 19 H 5.598503 3.782455 4.182232 5.642539 3.682342 20 H 5.598914 4.182309 3.783108 5.642920 4.471401 21 H 4.052829 3.638100 2.536688 4.105311 4.424907 22 H 4.964053 2.758062 3.293266 5.345749 2.328958 23 H 4.964581 3.293645 2.758734 5.346220 3.459985 6 7 8 9 10 6 H 0.000000 7 H 3.844526 0.000000 8 O 3.293168 2.074580 0.000000 9 O 2.063431 2.074612 2.328505 0.000000 10 C 3.340833 4.360918 3.448190 2.934111 0.000000 11 C 3.891383 4.360559 2.934169 3.447487 1.407948 12 C 3.638874 4.651463 2.797644 3.760724 2.397486 13 C 3.414769 5.612691 3.864153 4.303814 2.911499 14 C 2.701585 5.613025 4.304209 3.864406 2.510931 15 C 2.359840 4.652269 3.761682 2.798261 1.388318 16 H 3.984082 4.428124 3.964016 3.145119 1.086019 17 H 4.789575 4.427614 3.145088 3.963201 2.167411 18 H 4.424594 4.929914 2.910536 4.448199 3.387443 19 H 4.471305 6.604686 4.803858 5.326520 3.476520 20 H 3.682752 6.605100 5.326876 4.804277 2.980637 21 H 2.414660 4.930779 4.449066 2.911280 2.152142 22 H 3.459739 5.814291 4.006746 4.630486 3.852883 23 H 2.329505 5.814824 4.631036 4.007214 3.403910 11 12 13 14 15 11 C 0.000000 12 C 1.388392 0.000000 13 C 2.510964 1.510115 0.000000 14 C 2.911455 2.542818 1.542558 0.000000 15 C 2.397437 2.713375 2.542820 1.510076 0.000000 16 H 2.167395 3.381629 3.993482 3.477511 2.157538 17 H 1.086007 2.157578 3.477503 3.993415 3.381594 18 H 2.152143 1.089239 2.209898 3.518648 3.791346 19 H 2.980695 2.129045 1.111282 2.177732 3.271459 20 H 3.476412 3.271453 2.177720 1.111294 2.128958 21 H 3.387391 3.791237 3.518590 2.209865 1.089210 22 H 3.403951 2.169048 1.105694 2.189053 3.314114 23 H 3.852874 3.314124 2.189061 1.105692 2.169041 16 17 18 19 20 16 H 0.000000 17 H 2.498821 0.000000 18 H 4.284555 2.492475 0.000000 19 H 4.496081 3.812086 2.594384 0.000000 20 H 3.812106 4.495914 4.216893 2.273838 0.000000 21 H 2.492558 4.284541 4.860176 4.216975 2.594557 22 H 4.936630 4.311404 2.500005 1.762853 2.892972 23 H 4.311378 4.936618 4.182893 2.892954 1.762865 21 22 23 21 H 0.000000 22 H 4.182704 0.000000 23 H 2.499822 2.313956 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403717 -0.000381 0.328266 2 6 0 0.622483 0.700106 -0.955603 3 6 0 0.622430 -0.699268 -0.956368 4 1 0 2.237094 -0.000819 1.413406 5 1 0 0.295551 1.414965 -1.686342 6 1 0 0.295069 -1.413664 -1.687304 7 1 0 3.449361 -0.000457 -0.003953 8 8 0 1.749333 1.164200 -0.243458 9 8 0 1.748871 -1.164305 -0.244381 10 6 0 -0.600460 -0.704789 1.452232 11 6 0 -0.599959 0.703159 1.452895 12 6 0 -0.989924 1.356564 0.291593 13 6 0 -2.080635 0.771962 -0.573877 14 6 0 -2.081224 -0.770596 -0.574534 15 6 0 -0.991049 -1.356811 0.290451 16 1 0 -0.138873 -1.250758 2.269723 17 1 0 -0.138101 1.248063 2.270928 18 1 0 -0.835397 2.430013 0.190254 19 1 0 -3.054060 1.137820 -0.182036 20 1 0 -3.054930 -1.136018 -0.182949 21 1 0 -0.836938 -2.430162 0.187763 22 1 0 -2.017871 1.158071 -1.608063 23 1 0 -2.018806 -1.155885 -1.609044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532489 1.0815291 0.9943958 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6125974282 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= 225 RedAO= T EigKep= 9.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.502793137 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16433 -19.16431 -10.28707 -10.24316 -10.24263 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16938 Alpha occ. eigenvalues -- -10.16887 -1.08262 -0.99366 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52748 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42493 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36019 -0.35571 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00511 0.01799 0.07795 0.10057 0.10621 Alpha virt. eigenvalues -- 0.11318 0.12915 0.13646 0.14022 0.14520 Alpha virt. eigenvalues -- 0.16555 0.17081 0.17670 0.18570 0.19373 Alpha virt. eigenvalues -- 0.20106 0.20464 0.24239 0.24288 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32556 0.35942 0.43197 Alpha virt. eigenvalues -- 0.46480 0.47449 0.49328 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57233 Alpha virt. eigenvalues -- 0.58068 0.60218 0.63128 0.64815 0.65666 Alpha virt. eigenvalues -- 0.68539 0.69454 0.71991 0.73727 0.76395 Alpha virt. eigenvalues -- 0.76610 0.78927 0.80245 0.82114 0.82673 Alpha virt. eigenvalues -- 0.83230 0.83318 0.84295 0.84889 0.86851 Alpha virt. eigenvalues -- 0.86988 0.87584 0.87856 0.89257 0.92221 Alpha virt. eigenvalues -- 0.92836 0.92964 0.95235 0.96912 1.02316 Alpha virt. eigenvalues -- 1.04775 1.06968 1.10422 1.12720 1.13628 Alpha virt. eigenvalues -- 1.17162 1.20898 1.21402 1.23384 1.27713 Alpha virt. eigenvalues -- 1.30266 1.35073 1.37199 1.37801 1.40941 Alpha virt. eigenvalues -- 1.41757 1.44790 1.47902 1.55662 1.60156 Alpha virt. eigenvalues -- 1.60208 1.61099 1.65220 1.67926 1.69251 Alpha virt. eigenvalues -- 1.70465 1.71426 1.76484 1.81356 1.84069 Alpha virt. eigenvalues -- 1.84407 1.87430 1.89658 1.91118 1.91385 Alpha virt. eigenvalues -- 1.91685 1.93295 1.93758 1.95459 1.97497 Alpha virt. eigenvalues -- 1.98480 2.01525 2.02022 2.02236 2.04660 Alpha virt. eigenvalues -- 2.06390 2.08325 2.09823 2.15824 2.18576 Alpha virt. eigenvalues -- 2.19186 2.24730 2.25161 2.26401 2.29000 Alpha virt. eigenvalues -- 2.30835 2.32404 2.33482 2.36011 2.38981 Alpha virt. eigenvalues -- 2.39856 2.41653 2.41963 2.45533 2.45805 Alpha virt. eigenvalues -- 2.46404 2.47997 2.48732 2.51258 2.53066 Alpha virt. eigenvalues -- 2.55608 2.56896 2.57181 2.58733 2.59177 Alpha virt. eigenvalues -- 2.61364 2.62279 2.64054 2.69673 2.73213 Alpha virt. eigenvalues -- 2.73551 2.75780 2.76210 2.77372 2.77859 Alpha virt. eigenvalues -- 2.79960 2.84720 2.86186 2.89292 2.92137 Alpha virt. eigenvalues -- 2.96397 2.97689 3.06260 3.09970 3.11278 Alpha virt. eigenvalues -- 3.21657 3.25732 3.25764 3.28151 3.29238 Alpha virt. eigenvalues -- 3.32462 3.34407 3.38648 3.39553 3.47323 Alpha virt. eigenvalues -- 3.52775 3.68835 3.76761 4.06930 4.22726 Alpha virt. eigenvalues -- 4.26004 4.38125 4.42794 4.53426 4.54759 Alpha virt. eigenvalues -- 4.60414 4.70809 4.82270 5.07905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.552324 -0.051624 -0.051620 0.372103 0.005373 0.005376 2 C -0.051624 4.871956 0.469789 0.003618 0.380597 -0.040081 3 C -0.051620 0.469789 4.871789 0.003629 -0.040077 0.380616 4 H 0.372103 0.003618 0.003629 0.656620 -0.000342 -0.000342 5 H 0.005373 0.380597 -0.040077 -0.000342 0.592156 -0.001580 6 H 0.005376 -0.040081 0.380616 -0.000342 -0.001580 0.592104 7 H 0.366015 0.003995 0.003988 -0.061514 0.000056 0.000056 8 O 0.249505 0.222166 -0.036899 -0.044565 -0.033629 0.002067 9 O 0.249466 -0.036908 0.222205 -0.044567 0.002068 -0.033635 10 C -0.000295 -0.035804 -0.021793 -0.000762 0.001374 0.000156 11 C -0.000289 -0.021857 -0.035861 -0.000765 0.000166 0.001376 12 C 0.000280 0.160568 -0.014120 0.001390 -0.033446 0.002185 13 C -0.000023 -0.024645 -0.012420 -0.000039 -0.003415 0.000167 14 C -0.000023 -0.012403 -0.024565 -0.000039 0.000164 -0.003413 15 C 0.000282 -0.014087 0.160466 0.001387 0.002183 -0.033405 16 H -0.000266 0.000555 0.000472 0.001079 0.000013 -0.000177 17 H -0.000267 0.000470 0.000555 0.001080 -0.000177 0.000013 18 H -0.000111 -0.014282 0.001733 -0.000002 -0.001184 -0.000063 19 H 0.000001 0.002820 0.000512 0.000002 -0.000322 0.000024 20 H 0.000001 0.000513 0.002816 0.000002 0.000024 -0.000322 21 H -0.000111 0.001728 -0.014259 -0.000002 -0.000063 -0.001178 22 H -0.000011 -0.006933 0.000668 -0.000003 0.008104 -0.000561 23 H -0.000011 0.000667 -0.006926 -0.000003 -0.000560 0.008093 7 8 9 10 11 12 1 C 0.366015 0.249505 0.249466 -0.000295 -0.000289 0.000280 2 C 0.003995 0.222166 -0.036908 -0.035804 -0.021857 0.160568 3 C 0.003988 -0.036899 0.222205 -0.021793 -0.035861 -0.014120 4 H -0.061514 -0.044565 -0.044567 -0.000762 -0.000765 0.001390 5 H 0.000056 -0.033629 0.002068 0.001374 0.000166 -0.033446 6 H 0.000056 0.002067 -0.033635 0.000156 0.001376 0.002185 7 H 0.652120 -0.037266 -0.037258 0.000448 0.000449 -0.000129 8 O -0.037266 8.254229 -0.040782 0.002969 0.003012 -0.032880 9 O -0.037258 -0.040782 8.254143 0.003011 0.002985 -0.000133 10 C 0.000448 0.002969 0.003011 4.837237 0.551288 -0.044801 11 C 0.000449 0.003012 0.002985 0.551288 4.837527 0.521512 12 C -0.000129 -0.032880 -0.000133 -0.044801 0.521512 5.004326 13 C 0.000005 0.000800 0.000273 -0.027816 -0.029300 0.365495 14 C 0.000005 0.000272 0.000797 -0.029308 -0.027823 -0.040407 15 C -0.000129 -0.000128 -0.032843 0.521608 -0.044834 -0.024670 16 H -0.000004 -0.000045 0.000169 0.378915 -0.048873 0.005781 17 H -0.000004 0.000172 -0.000045 -0.048864 0.378921 -0.048426 18 H 0.000001 0.001618 -0.000021 0.006851 -0.035723 0.372726 19 H 0.000000 -0.000044 -0.000001 0.002389 -0.006435 -0.033602 20 H 0.000000 -0.000001 -0.000044 -0.006440 0.002389 0.002223 21 H 0.000001 -0.000021 0.001616 -0.035725 0.006852 0.000251 22 H 0.000000 0.000193 -0.000006 0.000784 0.004202 -0.038671 23 H 0.000000 -0.000006 0.000192 0.004201 0.000785 0.002127 13 14 15 16 17 18 1 C -0.000023 -0.000023 0.000282 -0.000266 -0.000267 -0.000111 2 C -0.024645 -0.012403 -0.014087 0.000555 0.000470 -0.014282 3 C -0.012420 -0.024565 0.160466 0.000472 0.000555 0.001733 4 H -0.000039 -0.000039 0.001387 0.001079 0.001080 -0.000002 5 H -0.003415 0.000164 0.002183 0.000013 -0.000177 -0.001184 6 H 0.000167 -0.003413 -0.033405 -0.000177 0.000013 -0.000063 7 H 0.000005 0.000005 -0.000129 -0.000004 -0.000004 0.000001 8 O 0.000800 0.000272 -0.000128 -0.000045 0.000172 0.001618 9 O 0.000273 0.000797 -0.032843 0.000169 -0.000045 -0.000021 10 C -0.027816 -0.029308 0.521608 0.378915 -0.048864 0.006851 11 C -0.029300 -0.027823 -0.044834 -0.048873 0.378921 -0.035723 12 C 0.365495 -0.040407 -0.024670 0.005781 -0.048426 0.372726 13 C 4.977479 0.338318 -0.040425 -0.000072 0.004987 -0.049675 14 C 0.338318 4.977317 0.365570 0.004988 -0.000071 0.005548 15 C -0.040425 0.365570 5.004250 -0.048428 0.005781 0.000252 16 H -0.000072 0.004988 -0.048428 0.644217 -0.007764 -0.000147 17 H 0.004987 -0.000071 0.005781 -0.007764 0.644201 -0.007881 18 H -0.049675 0.005548 0.000252 -0.000147 -0.007881 0.638526 19 H 0.372272 -0.035473 0.002221 0.000005 -0.000014 -0.001201 20 H -0.035492 0.372293 -0.033633 -0.000014 0.000005 -0.000125 21 H 0.005548 -0.049688 0.372730 -0.007881 -0.000147 -0.000004 22 H 0.366958 -0.030958 0.002129 0.000016 -0.000184 -0.001870 23 H -0.030951 0.366968 -0.038655 -0.000184 0.000016 -0.000183 19 20 21 22 23 1 C 0.000001 0.000001 -0.000111 -0.000011 -0.000011 2 C 0.002820 0.000513 0.001728 -0.006933 0.000667 3 C 0.000512 0.002816 -0.014259 0.000668 -0.006926 4 H 0.000002 0.000002 -0.000002 -0.000003 -0.000003 5 H -0.000322 0.000024 -0.000063 0.008104 -0.000560 6 H 0.000024 -0.000322 -0.001178 -0.000561 0.008093 7 H 0.000000 0.000000 0.000001 0.000000 0.000000 8 O -0.000044 -0.000001 -0.000021 0.000193 -0.000006 9 O -0.000001 -0.000044 0.001616 -0.000006 0.000192 10 C 0.002389 -0.006440 -0.035725 0.000784 0.004201 11 C -0.006435 0.002389 0.006852 0.004202 0.000785 12 C -0.033602 0.002223 0.000251 -0.038671 0.002127 13 C 0.372272 -0.035492 0.005548 0.366958 -0.030951 14 C -0.035473 0.372293 -0.049688 -0.030958 0.366968 15 C 0.002221 -0.033633 0.372730 0.002129 -0.038655 16 H 0.000005 -0.000014 -0.007881 0.000016 -0.000184 17 H -0.000014 0.000005 -0.000147 -0.000184 0.000016 18 H -0.001201 -0.000125 -0.000004 -0.001870 -0.000183 19 H 0.644040 -0.012782 -0.000125 -0.042989 0.005076 20 H -0.012782 0.644068 -0.001196 0.005078 -0.042995 21 H -0.000125 -0.001196 0.638539 -0.000183 -0.001877 22 H -0.042989 0.005078 -0.000183 0.662865 -0.013835 23 H 0.005076 -0.042995 -0.001877 -0.013835 0.662844 Mulliken charges: 1 1 C 0.303927 2 C 0.139184 3 C 0.139302 4 H 0.112038 5 H 0.122515 6 H 0.122525 7 H 0.109165 8 O -0.510734 9 O -0.510680 10 C -0.059625 11 C -0.059701 12 C -0.127579 13 C -0.178030 14 C -0.178067 15 C -0.127620 16 H 0.077646 17 H 0.077644 18 H 0.085216 19 H 0.103625 20 H 0.103633 21 H 0.085193 22 H 0.085207 23 H 0.085218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.525130 2 C 0.261698 3 C 0.261827 8 O -0.510734 9 O -0.510680 10 C 0.018021 11 C 0.017942 12 C -0.042363 13 C 0.010802 14 C 0.010785 15 C -0.042427 Electronic spatial extent (au): = 1410.8208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4525 Y= 0.0001 Z= -0.6673 Tot= 0.8063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5662 YY= -66.3128 ZZ= -62.8111 XY= -0.0028 XZ= 3.8585 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0028 YY= -1.7494 ZZ= 1.7522 XY= -0.0028 XZ= 3.8585 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3049 YYY= 0.0030 ZZZ= -3.1612 XYY= -4.4015 XXY= -0.0069 XXZ= 2.2312 XZZ= 9.7457 YZZ= -0.0038 YYZ= -2.9908 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.4524 YYYY= -455.7525 ZZZZ= -375.0002 XXXY= -0.0308 XXXZ= 9.6097 YYYX= 0.0033 YYYZ= 0.0008 ZZZX= 10.4978 ZZZY= 0.0058 XXYY= -266.4994 XXZZ= -239.5170 YYZZ= -133.5071 XXYZ= -0.0007 YYXZ= 2.6764 ZZXY= 0.0012 N-N= 6.586125974282D+02 E-N=-2.482337628924D+03 KE= 4.958067754578D+02 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 -0.022382979 0.000011403 -0.021003990 2 6 0.004622573 0.014848354 0.019967686 3 6 0.004626022 -0.014875463 0.019973481 4 1 0.008362722 -0.000001232 -0.002544226 5 1 0.000025696 -0.004238175 -0.011445499 6 1 0.000018208 0.004249076 -0.011471385 7 1 0.000796272 -0.000002950 0.007561505 8 8 0.003886027 -0.018073681 -0.000506503 9 8 0.003908761 0.018072908 -0.000481761 10 6 -0.004677578 0.015133457 0.013842402 11 6 -0.004715585 -0.015124546 0.013819265 12 6 0.010723151 -0.001146566 -0.018173915 13 6 -0.014245403 0.008988050 -0.000333036 14 6 -0.014257258 -0.008973656 -0.000341385 15 6 0.010726623 0.001160877 -0.018193428 16 1 0.001193159 -0.000124483 -0.000528964 17 1 0.001196744 0.000124998 -0.000524092 18 1 -0.001741274 -0.000292960 0.003654176 19 1 0.006173207 -0.002663426 -0.003896981 20 1 0.006173709 0.002662694 -0.003903135 21 1 -0.001743055 0.000270846 0.003663325 22 1 0.000664208 0.000041864 0.005432975 23 1 0.000666052 -0.000047389 0.005433484 ------------------------------------------------------------------- Cartesian Forces: Max 0.022382979 RMS 0.009250723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015166568 RMS 0.003563102 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01045 0.01167 0.02006 0.02138 Eigenvalues --- 0.02225 0.02466 0.03111 0.03539 0.03617 Eigenvalues --- 0.03696 0.04010 0.04074 0.04490 0.04969 Eigenvalues --- 0.05040 0.05544 0.06891 0.06903 0.07077 Eigenvalues --- 0.07086 0.07593 0.07761 0.08286 0.08447 Eigenvalues --- 0.08627 0.08862 0.10096 0.10718 0.10771 Eigenvalues --- 0.11360 0.11389 0.11710 0.13007 0.13569 Eigenvalues --- 0.15283 0.15762 0.16092 0.20100 0.21087 Eigenvalues --- 0.25543 0.28789 0.30811 0.32463 0.32465 Eigenvalues --- 0.32873 0.33060 0.33060 0.33920 0.33999 Eigenvalues --- 0.34901 0.34904 0.35277 0.35278 0.36639 Eigenvalues --- 0.36821 0.36826 0.37616 0.41489 0.41552 Eigenvalues --- 0.42110 0.43694 0.46866 RFO step: Lambda=-1.22462647D-02 EMin= 5.59960781D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04866989 RMS(Int)= 0.00124240 Iteration 2 RMS(Cart)= 0.00133234 RMS(Int)= 0.00053232 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00053232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00378 0.00000 -0.01077 -0.01077 2.06388 R2 2.07332 -0.00153 0.00000 -0.00435 -0.00435 2.06897 R3 2.74585 -0.01516 0.00000 -0.03999 -0.04027 2.70558 R4 2.74594 -0.01517 0.00000 -0.04001 -0.04029 2.70565 R5 2.64443 0.00234 0.00000 0.00125 0.00133 2.64577 R6 2.02817 0.00496 0.00000 0.01304 0.01304 2.04121 R7 2.66734 -0.00869 0.00000 -0.01890 -0.01878 2.64856 R8 4.04697 0.00098 0.00000 0.00345 0.00337 4.05034 R9 2.02809 0.00498 0.00000 0.01309 0.01309 2.04117 R10 2.66716 -0.00868 0.00000 -0.01886 -0.01875 2.64842 R11 4.04871 0.00098 0.00000 0.00338 0.00330 4.05201 R12 2.66064 -0.01171 0.00000 -0.02706 -0.02676 2.63387 R13 2.62354 0.01170 0.00000 0.02338 0.02352 2.64706 R14 2.05228 0.00017 0.00000 0.00047 0.00047 2.05275 R15 2.62368 0.01169 0.00000 0.02333 0.02347 2.64715 R16 2.05226 0.00018 0.00000 0.00049 0.00049 2.05274 R17 2.85370 0.00341 0.00000 0.01397 0.01396 2.86766 R18 2.05836 -0.00088 0.00000 -0.00242 -0.00242 2.05594 R19 2.91501 0.00312 0.00000 0.02056 0.02052 2.93554 R20 2.10002 -0.00766 0.00000 -0.02273 -0.02273 2.07729 R21 2.08946 -0.00503 0.00000 -0.01467 -0.01467 2.07479 R22 2.85363 0.00341 0.00000 0.01400 0.01398 2.86761 R23 2.10004 -0.00766 0.00000 -0.02274 -0.02274 2.07730 R24 2.08945 -0.00503 0.00000 -0.01467 -0.01467 2.07478 R25 2.05831 -0.00086 0.00000 -0.00238 -0.00238 2.05593 A1 2.03079 -0.00760 0.00000 -0.06870 -0.06865 1.96214 A2 1.89745 0.00175 0.00000 0.01459 0.01450 1.91195 A3 1.89738 0.00175 0.00000 0.01458 0.01449 1.91187 A4 1.88612 0.00087 0.00000 0.01536 0.01493 1.90105 A5 1.88611 0.00086 0.00000 0.01536 0.01493 1.90104 A6 1.85872 0.00328 0.00000 0.01540 0.01492 1.87365 A7 2.29920 -0.00325 0.00000 -0.06099 -0.06139 2.23781 A8 1.90615 -0.00309 0.00000 -0.00549 -0.00590 1.90025 A9 1.88265 -0.00063 0.00000 -0.00496 -0.00513 1.87752 A10 1.94733 0.00316 0.00000 0.02348 0.02033 1.96766 A11 1.53379 0.00214 0.00000 0.03897 0.03905 1.57284 A12 1.77875 0.00562 0.00000 0.05430 0.05402 1.83277 A13 2.29969 -0.00325 0.00000 -0.06106 -0.06146 2.23823 A14 1.90623 -0.00308 0.00000 -0.00547 -0.00588 1.90035 A15 1.88243 -0.00064 0.00000 -0.00505 -0.00521 1.87722 A16 1.94732 0.00317 0.00000 0.02360 0.02044 1.96776 A17 1.53313 0.00215 0.00000 0.03908 0.03916 1.57229 A18 1.77864 0.00562 0.00000 0.05430 0.05402 1.83266 A19 1.86976 0.00140 0.00000 -0.00085 -0.00030 1.86946 A20 1.86978 0.00140 0.00000 -0.00087 -0.00033 1.86945 A21 2.06025 -0.00026 0.00000 -0.00648 -0.00679 2.05346 A22 2.09696 0.00014 0.00000 0.00165 0.00154 2.09850 A23 2.10992 -0.00013 0.00000 -0.00058 -0.00066 2.10927 A24 2.06023 -0.00027 0.00000 -0.00653 -0.00683 2.05340 A25 2.09700 0.00014 0.00000 0.00164 0.00154 2.09854 A26 2.10989 -0.00013 0.00000 -0.00055 -0.00063 2.10926 A27 1.70256 0.00246 0.00000 0.03985 0.04006 1.74262 A28 1.66229 0.00108 0.00000 0.01759 0.01796 1.68025 A29 1.71236 0.00003 0.00000 0.01254 0.01259 1.72496 A30 2.09446 0.00000 0.00000 -0.01254 -0.01385 2.08061 A31 2.09644 -0.00072 0.00000 -0.01596 -0.01678 2.07966 A32 2.01602 -0.00077 0.00000 -0.00061 -0.00138 2.01463 A33 1.96887 -0.00146 0.00000 -0.01266 -0.01281 1.95607 A34 1.87878 0.00161 0.00000 0.01538 0.01549 1.89427 A35 1.93892 -0.00144 0.00000 -0.01579 -0.01573 1.92320 A36 1.90608 0.00024 0.00000 0.00543 0.00533 1.91141 A37 1.92711 0.00168 0.00000 0.01164 0.01164 1.93875 A38 1.83854 -0.00054 0.00000 -0.00278 -0.00278 1.83576 A39 1.96891 -0.00147 0.00000 -0.01267 -0.01281 1.95610 A40 1.90605 0.00024 0.00000 0.00541 0.00531 1.91136 A41 1.92713 0.00169 0.00000 0.01165 0.01165 1.93878 A42 1.87870 0.00162 0.00000 0.01543 0.01553 1.89423 A43 1.93896 -0.00145 0.00000 -0.01581 -0.01574 1.92323 A44 1.83855 -0.00055 0.00000 -0.00281 -0.00281 1.83574 A45 1.70215 0.00246 0.00000 0.03985 0.04006 1.74221 A46 1.66211 0.00109 0.00000 0.01760 0.01797 1.68008 A47 1.71229 0.00002 0.00000 0.01257 0.01262 1.72491 A48 2.09455 -0.00001 0.00000 -0.01255 -0.01386 2.08069 A49 2.09659 -0.00072 0.00000 -0.01596 -0.01678 2.07981 A50 2.01606 -0.00077 0.00000 -0.00056 -0.00134 2.01471 D1 -1.88866 -0.00385 0.00000 -0.04639 -0.04647 -1.93514 D2 2.17578 0.00390 0.00000 0.01932 0.01960 2.19538 D3 0.15293 0.00081 0.00000 -0.01378 -0.01341 0.13953 D4 1.88893 0.00385 0.00000 0.04640 0.04648 1.93541 D5 -2.17557 -0.00389 0.00000 -0.01932 -0.01960 -2.19517 D6 -0.15271 -0.00081 0.00000 0.01378 0.01340 -0.13931 D7 -0.00073 0.00000 0.00000 0.00006 0.00006 -0.00067 D8 2.55514 -0.00545 0.00000 -0.07598 -0.07454 2.48059 D9 -1.80833 -0.00070 0.00000 -0.01811 -0.01719 -1.82552 D10 -2.55549 0.00545 0.00000 0.07604 0.07459 -2.48090 D11 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D12 1.92009 0.00476 0.00000 0.05787 0.05734 1.97743 D13 1.80778 0.00070 0.00000 0.01813 0.01721 1.82499 D14 -1.91955 -0.00475 0.00000 -0.05792 -0.05739 -1.97694 D15 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D16 -0.09691 -0.00019 0.00000 0.00986 0.00951 -0.08739 D17 -2.77806 0.00593 0.00000 0.09812 0.09970 -2.67836 D18 1.89154 0.00058 0.00000 0.02794 0.02756 1.91910 D19 0.99914 -0.00062 0.00000 -0.00955 -0.00955 0.98960 D20 -1.11699 -0.00131 0.00000 -0.00787 -0.00797 -1.12496 D21 3.12873 -0.00075 0.00000 -0.01306 -0.01284 3.11589 D22 -2.95458 -0.00342 0.00000 -0.06081 -0.06119 -3.01577 D23 1.21248 -0.00411 0.00000 -0.05913 -0.05961 1.15286 D24 -0.82499 -0.00355 0.00000 -0.06432 -0.06448 -0.88947 D25 -1.00666 0.00052 0.00000 -0.02614 -0.02599 -1.03265 D26 -3.12279 -0.00017 0.00000 -0.02446 -0.02442 3.13598 D27 1.12293 0.00039 0.00000 -0.02965 -0.02928 1.09364 D28 0.09631 0.00019 0.00000 -0.00985 -0.00950 0.08682 D29 2.77851 -0.00593 0.00000 -0.09814 -0.09973 2.67877 D30 -1.89187 -0.00057 0.00000 -0.02784 -0.02746 -1.91933 D31 -0.99946 0.00063 0.00000 0.00965 0.00965 -0.98981 D32 1.11665 0.00131 0.00000 0.00794 0.00804 1.12469 D33 -3.12908 0.00075 0.00000 0.01317 0.01295 -3.11613 D34 2.95406 0.00343 0.00000 0.06097 0.06135 3.01541 D35 -1.21302 0.00411 0.00000 0.05926 0.05974 -1.15328 D36 0.82444 0.00355 0.00000 0.06449 0.06465 0.88909 D37 1.00630 -0.00052 0.00000 0.02621 0.02607 1.03237 D38 3.12241 0.00017 0.00000 0.02450 0.02446 -3.13631 D39 -1.12332 -0.00039 0.00000 0.02973 0.02937 -1.09395 D40 -0.00016 0.00000 0.00000 -0.00007 -0.00007 -0.00023 D41 -2.95189 0.00149 0.00000 0.03180 0.03189 -2.92000 D42 2.95160 -0.00149 0.00000 -0.03182 -0.03190 2.91970 D43 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D44 1.13611 -0.00073 0.00000 -0.01722 -0.01717 1.11894 D45 -0.61824 -0.00351 0.00000 -0.05934 -0.05915 -0.67739 D46 2.95043 0.00065 0.00000 0.01840 0.01791 2.96834 D47 -1.81418 0.00074 0.00000 0.01452 0.01462 -1.79956 D48 2.71465 -0.00205 0.00000 -0.02760 -0.02736 2.68730 D49 0.00014 0.00212 0.00000 0.05014 0.04970 0.04984 D50 -1.13631 0.00073 0.00000 0.01736 0.01730 -1.11900 D51 0.61849 0.00352 0.00000 0.05947 0.05927 0.67776 D52 -2.95093 -0.00064 0.00000 -0.01822 -0.01773 -2.96867 D53 1.81395 -0.00074 0.00000 -0.01452 -0.01462 1.79933 D54 -2.71444 0.00204 0.00000 0.02759 0.02735 -2.68709 D55 -0.00067 -0.00211 0.00000 -0.05010 -0.04966 -0.05033 D56 1.18913 0.00057 0.00000 0.00032 0.00053 1.18965 D57 -2.99000 0.00106 0.00000 0.00968 0.00963 -2.98037 D58 -0.98548 0.00057 0.00000 0.00679 0.00668 -0.97881 D59 -0.58848 -0.00298 0.00000 -0.05451 -0.05415 -0.64263 D60 1.51558 -0.00249 0.00000 -0.04515 -0.04505 1.47053 D61 -2.76309 -0.00298 0.00000 -0.04804 -0.04800 -2.81109 D62 2.96207 0.00099 0.00000 0.02321 0.02358 2.98565 D63 -1.21706 0.00149 0.00000 0.03257 0.03268 -1.18438 D64 0.78746 0.00100 0.00000 0.02968 0.02973 0.81719 D65 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D66 2.08832 0.00127 0.00000 0.01502 0.01493 2.10325 D67 -2.18110 0.00170 0.00000 0.02131 0.02130 -2.15980 D68 -2.08832 -0.00127 0.00000 -0.01496 -0.01487 -2.10319 D69 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D70 2.01372 0.00043 0.00000 0.00634 0.00643 2.02014 D71 2.18110 -0.00170 0.00000 -0.02128 -0.02127 2.15983 D72 -2.01381 -0.00043 0.00000 -0.00626 -0.00635 -2.02016 D73 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D74 -1.18867 -0.00057 0.00000 -0.00040 -0.00061 -1.18927 D75 0.58836 0.00298 0.00000 0.05444 0.05408 0.64244 D76 -2.96145 -0.00100 0.00000 -0.02333 -0.02370 -2.98515 D77 2.99052 -0.00106 0.00000 -0.00976 -0.00972 2.98081 D78 -1.51563 0.00249 0.00000 0.04508 0.04497 -1.47066 D79 1.21775 -0.00149 0.00000 -0.03269 -0.03281 1.18494 D80 0.98602 -0.00057 0.00000 -0.00687 -0.00675 0.97927 D81 2.76305 0.00298 0.00000 0.04797 0.04793 2.81099 D82 -0.78675 -0.00100 0.00000 -0.02980 -0.02985 -0.81660 Item Value Threshold Converged? Maximum Force 0.015167 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.282546 0.001800 NO RMS Displacement 0.048259 0.001200 NO Predicted change in Energy=-7.037268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458529 0.653386 -0.066086 2 6 0 -2.274886 1.354211 -1.251321 3 6 0 -2.274920 -0.045869 -1.252131 4 1 0 -0.528470 0.652887 1.023832 5 1 0 -2.594549 2.022908 -2.037075 6 1 0 -2.595026 -0.713983 -2.038173 7 1 0 0.578215 0.653359 -0.418028 8 8 0 -1.126115 1.807235 -0.588406 9 8 0 -1.126514 -0.499833 -0.589387 10 6 0 -3.589388 -0.043871 1.167935 11 6 0 -3.588971 1.349914 1.168615 12 6 0 -3.912488 2.000691 -0.028925 13 6 0 -5.010500 1.431187 -0.908040 14 6 0 -5.011061 -0.122231 -0.908727 15 6 0 -3.913546 -0.693344 -0.030081 16 1 0 -3.151330 -0.591399 1.997571 17 1 0 -3.150651 1.896404 1.998791 18 1 0 -3.763516 3.075713 -0.104978 19 1 0 -5.978854 1.798596 -0.539722 20 1 0 -5.979706 -0.489222 -0.540729 21 1 0 -3.764985 -1.768328 -0.107406 22 1 0 -4.922255 1.826542 -1.928511 23 1 0 -4.923129 -0.516773 -1.929536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279274 0.000000 3 C 2.279240 1.400081 0.000000 4 H 1.092160 2.952651 2.952686 0.000000 5 H 3.212938 1.080162 2.235652 3.938882 0.000000 6 H 3.213012 2.235855 1.080141 3.938891 2.736891 7 H 1.094852 3.053810 3.053690 1.817611 3.816204 8 O 1.431732 1.401558 2.279097 2.070992 2.073996 9 O 1.431769 2.279122 1.401481 2.070964 3.258091 10 C 3.436750 3.087936 2.754006 3.142524 3.941240 11 C 3.436467 2.753712 3.087872 3.142209 3.423193 12 C 3.707620 2.143345 2.892451 3.791629 2.402108 13 C 4.694071 2.758142 3.127858 4.942314 2.731606 14 C 4.694377 3.127923 2.758664 4.942592 3.422619 15 C 3.708385 2.892942 2.144231 3.792336 3.625715 16 H 3.613772 3.887011 3.409731 3.061995 4.839729 17 H 3.613354 3.409423 3.886879 3.061488 4.075963 18 H 4.097818 2.548272 3.643646 4.196405 2.491562 19 H 5.657723 3.797793 4.198656 5.784811 3.707547 20 H 5.658112 4.198675 3.798433 5.785174 4.473157 21 H 4.098665 3.644061 2.549030 4.197262 4.412144 22 H 4.976923 2.773128 3.312370 5.422097 2.338495 23 H 4.977386 3.312664 2.773741 5.422501 3.447293 6 7 8 9 10 6 H 0.000000 7 H 3.816274 0.000000 8 O 3.258230 2.065236 0.000000 9 O 2.073975 2.065264 2.307069 0.000000 10 C 3.423001 4.513349 3.546694 3.059710 0.000000 11 C 3.940950 4.513099 3.059726 3.546242 1.393785 12 C 3.625223 4.704585 2.848565 3.785286 2.391046 13 C 3.422495 5.663820 3.915613 4.349222 2.916338 14 C 2.731857 5.664126 4.349512 3.915899 2.517900 15 C 2.402364 4.705319 3.786079 2.849178 1.400763 16 H 4.075749 4.614547 4.067213 3.286429 1.086267 17 H 4.839413 4.614175 3.286379 4.066663 2.155801 18 H 4.411848 4.981608 2.966247 4.469112 3.373786 19 H 4.473109 6.657442 4.852991 5.369399 3.467034 20 H 3.707953 6.657843 5.369668 4.853448 2.971783 21 H 2.491648 4.982412 4.469860 2.966970 2.151994 22 H 3.447069 5.823494 4.025783 4.648970 3.855250 23 H 2.338965 5.823972 4.649405 4.026236 3.405412 11 12 13 14 15 11 C 0.000000 12 C 1.400813 0.000000 13 C 2.517905 1.517501 0.000000 14 C 2.916316 2.547099 1.553419 0.000000 15 C 2.391051 2.694036 2.547107 1.517474 0.000000 16 H 2.155781 3.377126 3.998742 3.482138 2.168580 17 H 1.086264 2.168618 3.482116 3.998709 3.377148 18 H 2.151949 1.087956 2.214575 3.525511 3.772786 19 H 2.971746 2.138136 1.099253 2.182284 3.276431 20 H 3.466971 3.276431 2.182257 1.099262 2.138094 21 H 3.373817 3.772720 3.525510 2.214600 1.087951 22 H 3.405438 2.158328 1.097931 2.201264 3.312303 23 H 3.855261 3.312302 2.201281 1.097928 2.158324 16 17 18 19 20 16 H 0.000000 17 H 2.487803 0.000000 18 H 4.271205 2.488417 0.000000 19 H 4.488298 3.801625 2.593792 0.000000 20 H 3.801726 4.488199 4.220206 2.287818 0.000000 21 H 2.488505 4.271268 4.844041 4.220315 2.594007 22 H 4.939304 4.308963 2.495671 1.745256 2.899466 23 H 4.308945 4.939318 4.192812 2.899495 1.745250 21 22 23 21 H 0.000000 22 H 4.192706 0.000000 23 H 2.495565 2.343316 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448462 -0.000285 0.323867 2 6 0 0.663808 0.700343 -0.908699 3 6 0 0.663840 -0.699737 -0.909351 4 1 0 2.349947 -0.000663 1.411574 5 1 0 0.364852 1.368941 -1.702647 6 1 0 0.364490 -1.367950 -1.703445 7 1 0 3.494084 -0.000316 -0.000750 8 8 0 1.794776 1.153482 -0.215921 9 8 0 1.794475 -1.153586 -0.216649 10 6 0 -0.713676 -0.697510 1.475392 11 6 0 -0.713321 0.696275 1.475923 12 6 0 -1.005325 1.346905 0.270233 13 6 0 -2.079874 0.777264 -0.637325 14 6 0 -2.080367 -0.776155 -0.637850 15 6 0 -1.006267 -1.347130 0.269356 16 1 0 -0.297521 -1.244929 2.316299 17 1 0 -0.296952 1.242873 2.317253 18 1 0 -0.854442 2.421924 0.197993 19 1 0 -3.057570 1.144681 -0.294585 20 1 0 -3.058323 -1.143137 -0.295354 21 1 0 -0.855694 -2.422117 0.196079 22 1 0 -1.964895 1.172507 -1.655174 23 1 0 -1.965668 -1.170809 -1.655955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539431 1.0465633 0.9709266 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4063191886 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= 225 RedAO= T EigKep= 9.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000057 0.013139 -0.000015 Ang= 1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.511527254 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0094 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 -0.008707781 0.000004524 -0.008922427 2 6 -0.007464946 0.022333382 0.015222437 3 6 -0.007476133 -0.022361695 0.015217035 4 1 0.002780974 -0.000001230 0.002336858 5 1 0.001291944 -0.004180395 -0.006061954 6 1 0.001297821 0.004194468 -0.006071024 7 1 0.002686715 -0.000001379 0.002268183 8 8 0.000476765 -0.008074839 -0.001416826 9 8 0.000485450 0.008078766 -0.001416132 10 6 -0.001073456 0.007704226 0.007146055 11 6 -0.001079863 -0.007709882 0.007134595 12 6 0.011823586 -0.002374789 -0.015782023 13 6 -0.003584397 0.002038059 0.000776666 14 6 -0.003589883 -0.002037022 0.000778335 15 6 0.011829728 0.002393292 -0.015781771 16 1 0.000138228 -0.000566223 -0.000155467 17 1 0.000140174 0.000564315 -0.000154808 18 1 -0.001484417 0.000618870 0.002182691 19 1 0.000878453 -0.000788938 0.000054171 20 1 0.000879044 0.000786510 0.000051076 21 1 -0.001487297 -0.000620210 0.002189547 22 1 0.000618490 -0.000101954 0.000202759 23 1 0.000620799 0.000102144 0.000202023 ------------------------------------------------------------------- Cartesian Forces: Max 0.022361695 RMS 0.006668544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009930069 RMS 0.002080447 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-03 DEPred=-7.04D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D-01 1.1627D+00 Trust test= 1.24D+00 RLast= 3.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01045 0.01171 0.02033 0.02143 Eigenvalues --- 0.02146 0.02278 0.02487 0.03178 0.03706 Eigenvalues --- 0.03734 0.03791 0.04236 0.04485 0.04964 Eigenvalues --- 0.05060 0.05576 0.06759 0.06870 0.06896 Eigenvalues --- 0.07227 0.07354 0.08221 0.08294 0.08403 Eigenvalues --- 0.08463 0.09031 0.10337 0.10519 0.10853 Eigenvalues --- 0.11567 0.11745 0.11881 0.13127 0.13347 Eigenvalues --- 0.15196 0.15679 0.16415 0.20029 0.20653 Eigenvalues --- 0.25682 0.28743 0.30431 0.30979 0.32464 Eigenvalues --- 0.32624 0.33060 0.33207 0.33973 0.34580 Eigenvalues --- 0.34902 0.34964 0.35277 0.35279 0.36646 Eigenvalues --- 0.36725 0.36824 0.38225 0.41467 0.41958 Eigenvalues --- 0.42026 0.44538 0.45532 RFO step: Lambda=-9.89636198D-03 EMin= 5.68571916D-03 Quartic linear search produced a step of 0.78020. Iteration 1 RMS(Cart)= 0.04517865 RMS(Int)= 0.00333616 Iteration 2 RMS(Cart)= 0.00338969 RMS(Int)= 0.00199248 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00199247 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00199247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06388 0.00216 -0.00840 0.01016 0.00176 2.06564 R2 2.06897 0.00181 -0.00339 0.00850 0.00511 2.07408 R3 2.70558 -0.00390 -0.03142 -0.02099 -0.05368 2.65190 R4 2.70565 -0.00390 -0.03143 -0.02100 -0.05370 2.65195 R5 2.64577 0.00917 0.00104 0.03774 0.03942 2.68519 R6 2.04121 0.00144 0.01018 0.00613 0.01631 2.05752 R7 2.64856 -0.00429 -0.01465 -0.01389 -0.02806 2.62050 R8 4.05034 -0.00993 0.00263 -0.21041 -0.20807 3.84227 R9 2.04117 0.00144 0.01021 0.00613 0.01634 2.05751 R10 2.64842 -0.00429 -0.01463 -0.01388 -0.02803 2.62039 R11 4.05201 -0.00992 0.00258 -0.21062 -0.20832 3.84369 R12 2.63387 -0.00453 -0.02088 -0.01682 -0.03665 2.59722 R13 2.64706 0.00697 0.01835 0.02310 0.04193 2.68899 R14 2.05275 0.00022 0.00037 0.00100 0.00136 2.05411 R15 2.64715 0.00697 0.01831 0.02311 0.04189 2.68904 R16 2.05274 0.00022 0.00038 0.00099 0.00137 2.05411 R17 2.86766 0.00071 0.01089 0.00348 0.01432 2.88198 R18 2.05594 0.00026 -0.00189 0.00118 -0.00071 2.05523 R19 2.93554 0.00061 0.01601 0.00300 0.01888 2.95442 R20 2.07729 -0.00102 -0.01774 -0.00479 -0.02252 2.05477 R21 2.07479 -0.00017 -0.01145 -0.00072 -0.01217 2.06262 R22 2.86761 0.00071 0.01091 0.00348 0.01434 2.88195 R23 2.07730 -0.00102 -0.01774 -0.00479 -0.02253 2.05477 R24 2.07478 -0.00017 -0.01145 -0.00072 -0.01216 2.06262 R25 2.05593 0.00025 -0.00185 0.00117 -0.00068 2.05525 A1 1.96214 -0.00292 -0.05356 -0.03977 -0.09316 1.86898 A2 1.91195 0.00072 0.01131 0.01037 0.02157 1.93352 A3 1.91187 0.00072 0.01130 0.01037 0.02156 1.93343 A4 1.90105 0.00015 0.01165 0.00884 0.01956 1.92060 A5 1.90104 0.00015 0.01165 0.00884 0.01957 1.92061 A6 1.87365 0.00137 0.01164 0.00320 0.01338 1.88703 A7 2.23781 -0.00250 -0.04790 -0.06111 -0.11088 2.12693 A8 1.90025 -0.00209 -0.00460 -0.01147 -0.01748 1.88277 A9 1.87752 -0.00023 -0.00400 0.00868 0.00427 1.88178 A10 1.96766 0.00215 0.01586 0.01980 0.02303 1.99069 A11 1.57284 0.00202 0.03047 0.04744 0.07904 1.65187 A12 1.83277 0.00262 0.04214 0.03098 0.07189 1.90467 A13 2.23823 -0.00250 -0.04795 -0.06120 -0.11104 2.12719 A14 1.90035 -0.00209 -0.00459 -0.01146 -0.01745 1.88290 A15 1.87722 -0.00024 -0.00407 0.00866 0.00419 1.88141 A16 1.96776 0.00216 0.01595 0.01985 0.02312 1.99088 A17 1.57229 0.00202 0.03055 0.04758 0.07927 1.65156 A18 1.83266 0.00263 0.04215 0.03104 0.07195 1.90461 A19 1.86946 0.00135 -0.00024 0.00882 0.01058 1.88004 A20 1.86945 0.00135 -0.00026 0.00881 0.01055 1.88000 A21 2.05346 -0.00012 -0.00529 -0.00575 -0.01202 2.04144 A22 2.09850 0.00057 0.00120 0.00691 0.00805 2.10655 A23 2.10927 -0.00050 -0.00051 -0.00328 -0.00377 2.10550 A24 2.05340 -0.00012 -0.00533 -0.00575 -0.01206 2.04134 A25 2.09854 0.00057 0.00120 0.00689 0.00802 2.10656 A26 2.10926 -0.00050 -0.00049 -0.00326 -0.00373 2.10553 A27 1.74262 0.00089 0.03125 0.01546 0.04731 1.78993 A28 1.68025 0.00042 0.01401 0.01173 0.02699 1.70725 A29 1.72496 0.00050 0.00983 0.02480 0.03476 1.75972 A30 2.08061 -0.00065 -0.01081 -0.01241 -0.02683 2.05377 A31 2.07966 -0.00038 -0.01309 -0.01122 -0.02693 2.05273 A32 2.01463 0.00014 -0.00108 -0.00163 -0.00553 2.00911 A33 1.95607 0.00004 -0.00999 -0.00526 -0.01585 1.94022 A34 1.89427 0.00013 0.01208 0.00270 0.01508 1.90935 A35 1.92320 -0.00031 -0.01227 -0.00361 -0.01571 1.90749 A36 1.91141 -0.00021 0.00416 -0.00066 0.00329 1.91470 A37 1.93875 0.00006 0.00908 -0.00066 0.00858 1.94734 A38 1.83576 0.00031 -0.00217 0.00847 0.00626 1.84202 A39 1.95610 0.00004 -0.01000 -0.00526 -0.01586 1.94024 A40 1.91136 -0.00021 0.00414 -0.00065 0.00328 1.91465 A41 1.93878 0.00006 0.00909 -0.00067 0.00859 1.94737 A42 1.89423 0.00014 0.01212 0.00271 0.01513 1.90937 A43 1.92323 -0.00032 -0.01228 -0.00362 -0.01573 1.90750 A44 1.83574 0.00031 -0.00219 0.00846 0.00623 1.84198 A45 1.74221 0.00089 0.03126 0.01554 0.04739 1.78960 A46 1.68008 0.00042 0.01402 0.01175 0.02701 1.70709 A47 1.72491 0.00050 0.00985 0.02482 0.03480 1.75971 A48 2.08069 -0.00065 -0.01081 -0.01240 -0.02684 2.05385 A49 2.07981 -0.00038 -0.01309 -0.01126 -0.02698 2.05283 A50 2.01471 0.00014 -0.00105 -0.00161 -0.00549 2.00922 D1 -1.93514 -0.00131 -0.03626 -0.00683 -0.04324 -1.97837 D2 2.19538 0.00176 0.01529 0.03012 0.04601 2.24139 D3 0.13953 0.00074 -0.01046 0.01316 0.00375 0.14327 D4 1.93541 0.00131 0.03626 0.00677 0.04318 1.97859 D5 -2.19517 -0.00176 -0.01529 -0.03016 -0.04606 -2.24122 D6 -0.13931 -0.00074 0.01046 -0.01321 -0.00380 -0.14311 D7 -0.00067 0.00000 0.00005 0.00015 0.00018 -0.00048 D8 2.48059 -0.00316 -0.05816 -0.07568 -0.12739 2.35320 D9 -1.82552 -0.00125 -0.01341 -0.04073 -0.04985 -1.87537 D10 -2.48090 0.00316 0.05820 0.07573 0.12747 -2.35343 D11 0.00036 0.00000 -0.00001 -0.00009 -0.00010 0.00026 D12 1.97743 0.00191 0.04473 0.03486 0.07744 2.05487 D13 1.82499 0.00125 0.01343 0.04084 0.04996 1.87495 D14 -1.97694 -0.00191 -0.04477 -0.03499 -0.07761 -2.05455 D15 0.00013 0.00000 -0.00003 -0.00004 -0.00007 0.00006 D16 -0.08739 -0.00032 0.00742 -0.00760 -0.00093 -0.08833 D17 -2.67836 0.00394 0.07779 0.08666 0.16901 -2.50935 D18 1.91910 -0.00022 0.02150 0.01272 0.03256 1.95167 D19 0.98960 -0.00020 -0.00745 -0.00471 -0.01245 0.97714 D20 -1.12496 0.00015 -0.00622 0.00144 -0.00485 -1.12981 D21 3.11589 -0.00019 -0.01002 -0.00461 -0.01402 3.10187 D22 -3.01577 -0.00213 -0.04774 -0.04873 -0.09774 -3.11351 D23 1.15286 -0.00177 -0.04651 -0.04258 -0.09014 1.06272 D24 -0.88947 -0.00212 -0.05031 -0.04863 -0.09931 -0.98878 D25 -1.03265 0.00102 -0.02028 -0.01047 -0.03083 -1.06348 D26 3.13598 0.00138 -0.01905 -0.00431 -0.02322 3.11275 D27 1.09364 0.00104 -0.02285 -0.01036 -0.03239 1.06125 D28 0.08682 0.00032 -0.00741 0.00775 0.00109 0.08791 D29 2.67877 -0.00394 -0.07781 -0.08671 -0.16912 2.50965 D30 -1.91933 0.00023 -0.02142 -0.01259 -0.03235 -1.95168 D31 -0.98981 0.00020 0.00753 0.00478 0.01260 -0.97722 D32 1.12469 -0.00015 0.00627 -0.00136 0.00499 1.12968 D33 -3.11613 0.00019 0.01010 0.00470 0.01420 -3.10193 D34 3.01541 0.00213 0.04786 0.04888 0.09800 3.11341 D35 -1.15328 0.00178 0.04661 0.04274 0.09040 -1.06288 D36 0.88909 0.00212 0.05044 0.04880 0.09961 0.98869 D37 1.03237 -0.00102 0.02034 0.01055 0.03096 1.06333 D38 -3.13631 -0.00138 0.01908 0.00441 0.02335 -3.11297 D39 -1.09395 -0.00103 0.02291 0.01047 0.03256 -1.06139 D40 -0.00023 0.00000 -0.00006 0.00003 -0.00002 -0.00025 D41 -2.92000 0.00031 0.02488 0.01104 0.03620 -2.88379 D42 2.91970 -0.00031 -0.02489 -0.01097 -0.03614 2.88356 D43 -0.00006 0.00000 0.00005 0.00004 0.00009 0.00002 D44 1.11894 -0.00025 -0.01339 -0.01827 -0.03143 1.08751 D45 -0.67739 -0.00110 -0.04615 -0.03794 -0.08324 -0.76063 D46 2.96834 0.00078 0.01397 0.01733 0.02994 2.99828 D47 -1.79956 -0.00008 0.01141 -0.00856 0.00309 -1.79647 D48 2.68730 -0.00093 -0.02135 -0.02822 -0.04873 2.63857 D49 0.04984 0.00095 0.03878 0.02705 0.06446 0.11430 D50 -1.11900 0.00025 0.01350 0.01830 0.03156 -1.08745 D51 0.67776 0.00110 0.04625 0.03790 0.08330 0.76106 D52 -2.96867 -0.00078 -0.01384 -0.01725 -0.02973 -2.99839 D53 1.79933 0.00008 -0.01141 0.00857 -0.00308 1.79626 D54 -2.68709 0.00093 0.02134 0.02817 0.04866 -2.63842 D55 -0.05033 -0.00095 -0.03874 -0.02698 -0.06436 -0.11469 D56 1.18965 0.00004 0.00041 -0.01389 -0.01304 1.17661 D57 -2.98037 -0.00010 0.00752 -0.01624 -0.00897 -2.98934 D58 -0.97881 0.00017 0.00521 -0.00656 -0.00169 -0.98050 D59 -0.64263 -0.00108 -0.04225 -0.03593 -0.07705 -0.71967 D60 1.47053 -0.00123 -0.03514 -0.03829 -0.07297 1.39756 D61 -2.81109 -0.00096 -0.03745 -0.02861 -0.06569 -2.87678 D62 2.98565 0.00086 0.01840 0.01977 0.03901 3.02466 D63 -1.18438 0.00071 0.02550 0.01742 0.04308 -1.14129 D64 0.81719 0.00099 0.02319 0.02710 0.05036 0.86755 D65 0.00006 0.00000 0.00001 0.00002 0.00002 0.00008 D66 2.10325 0.00005 0.01165 -0.00043 0.01094 2.11419 D67 -2.15980 0.00034 0.01662 0.00910 0.02564 -2.13416 D68 -2.10319 -0.00005 -0.01160 0.00049 -0.01084 -2.11402 D69 0.00000 0.00000 0.00004 0.00004 0.00008 0.00009 D70 2.02014 0.00028 0.00501 0.00957 0.01478 2.03492 D71 2.15983 -0.00034 -0.01659 -0.00905 -0.02556 2.13427 D72 -2.02016 -0.00028 -0.00495 -0.00950 -0.01465 -2.03481 D73 -0.00003 0.00000 0.00002 0.00003 0.00005 0.00002 D74 -1.18927 -0.00005 -0.00047 0.01378 0.01287 -1.17640 D75 0.64244 0.00108 0.04219 0.03593 0.07698 0.71943 D76 -2.98515 -0.00086 -0.01849 -0.01991 -0.03924 -3.02438 D77 2.98081 0.00010 -0.00758 0.01611 0.00878 2.98958 D78 -1.47066 0.00123 0.03509 0.03826 0.07288 -1.39778 D79 1.18494 -0.00072 -0.02560 -0.01758 -0.04334 1.14160 D80 0.97927 -0.00017 -0.00527 0.00644 0.00151 0.98077 D81 2.81099 0.00096 0.03740 0.02859 0.06562 2.87660 D82 -0.81660 -0.00099 -0.02329 -0.02725 -0.05061 -0.86721 Item Value Threshold Converged? Maximum Force 0.009930 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.236763 0.001800 NO RMS Displacement 0.044590 0.001200 NO Predicted change in Energy=-7.650215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451447 0.653320 -0.122649 2 6 0 -2.310550 1.364573 -1.178403 3 6 0 -2.310592 -0.056367 -1.179266 4 1 0 -0.403180 0.652720 0.969373 5 1 0 -2.602020 1.939894 -2.055626 6 1 0 -2.602471 -0.630845 -2.056899 7 1 0 0.582413 0.653366 -0.491105 8 8 0 -1.128811 1.789813 -0.590506 9 8 0 -1.129131 -0.482550 -0.591632 10 6 0 -3.637899 -0.034094 1.199001 11 6 0 -3.637577 1.340297 1.199679 12 6 0 -3.879952 1.986102 -0.044935 13 6 0 -4.999908 1.436187 -0.921947 14 6 0 -5.000394 -0.127224 -0.922670 15 6 0 -3.880872 -0.678676 -0.046096 16 1 0 -3.231112 -0.589502 2.040185 17 1 0 -3.230512 1.894694 2.041399 18 1 0 -3.747931 3.064809 -0.087252 19 1 0 -5.956675 1.802926 -0.558082 20 1 0 -5.957441 -0.493654 -0.559218 21 1 0 -3.749271 -1.757401 -0.089538 22 1 0 -4.897563 1.837969 -1.931627 23 1 0 -4.898275 -0.528172 -1.932703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.253166 0.000000 3 C 2.253112 1.420940 0.000000 4 H 1.093088 2.959347 2.959337 0.000000 5 H 3.164907 1.088793 2.199544 3.955039 0.000000 6 H 3.165013 2.199697 1.088788 3.955091 2.570740 7 H 1.097555 3.057356 3.057248 1.761928 3.774056 8 O 1.403327 1.386708 2.269719 2.062217 2.083134 9 O 1.403353 2.269783 1.386649 2.062178 3.190755 10 C 3.517495 3.061074 2.723672 3.314792 3.944904 11 C 3.517373 2.723392 3.061199 3.314683 3.468272 12 C 3.679265 2.033241 2.814476 3.859361 2.382881 13 C 4.684042 2.702507 3.086479 5.031980 2.699780 14 C 4.684250 3.086441 2.702942 5.032148 3.362850 15 C 3.679814 2.814764 2.033991 3.859810 3.539856 16 H 3.734836 3.876229 3.390642 3.269091 4.854819 17 H 3.734610 3.390351 3.876283 3.268875 4.145197 18 H 4.084523 2.479410 3.605575 4.256992 2.540284 19 H 5.640809 3.724403 4.139657 5.873448 3.676290 20 H 5.641109 4.139591 3.724941 5.873719 4.406840 21 H 4.085133 3.605865 2.480085 4.257499 4.341852 22 H 4.944061 2.735706 3.293475 5.479060 2.301148 23 H 4.944340 3.293596 2.736124 5.479273 3.373314 6 7 8 9 10 6 H 0.000000 7 H 3.774175 0.000000 8 O 3.190857 2.056618 0.000000 9 O 2.083202 2.056646 2.272363 0.000000 10 C 3.468300 4.597835 3.581130 3.114706 0.000000 11 C 3.944889 4.597710 3.114600 3.581043 1.374391 12 C 3.539543 4.678456 2.811575 3.736326 2.384776 13 C 3.362802 5.653383 3.901320 4.332848 2.918084 14 C 2.700026 5.653610 4.332957 3.901605 2.523203 15 C 2.383259 4.679025 3.736798 2.812144 1.422951 16 H 4.145237 4.742902 4.123269 3.369899 1.086989 17 H 4.854773 4.742664 3.369728 4.123098 2.143786 18 H 4.341595 4.972929 2.956124 4.438047 3.357045 19 H 4.406855 6.639702 4.827991 5.341320 3.440742 20 H 3.676641 6.640029 5.341430 4.828432 2.946660 21 H 2.540627 4.973584 4.438525 2.956768 2.154651 22 H 3.373156 5.788655 4.000553 4.624011 3.859042 23 H 2.301452 5.788971 4.624220 4.000876 3.411778 11 12 13 14 15 11 C 0.000000 12 C 1.422981 0.000000 13 C 2.523181 1.525077 0.000000 14 C 2.918091 2.547932 1.563411 0.000000 15 C 2.384828 2.664778 2.547941 1.525061 0.000000 16 H 2.143779 3.376752 4.000785 3.481748 2.186940 17 H 1.086990 2.186988 3.481725 4.000792 3.376808 18 H 2.154602 1.087579 2.217335 3.529258 3.746071 19 H 2.946518 2.147010 1.087335 2.184691 3.275582 20 H 3.440766 3.275613 2.184657 1.087340 2.147013 21 H 3.357125 3.746048 3.529306 2.217408 1.087590 22 H 3.411792 2.148740 1.091493 2.211459 3.304904 23 H 3.859062 3.304879 2.211484 1.091492 2.148731 16 17 18 19 20 16 H 0.000000 17 H 2.484196 0.000000 18 H 4.259938 2.483554 0.000000 19 H 4.461322 3.767981 2.587002 0.000000 20 H 3.768149 4.461340 4.215133 2.296580 0.000000 21 H 2.483585 4.260023 4.822210 4.215221 2.587213 22 H 4.944185 4.308969 2.495699 1.734812 2.905738 23 H 4.308948 4.944209 4.199821 2.905823 1.734787 21 22 23 21 H 0.000000 22 H 4.199828 0.000000 23 H 2.495691 2.366142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460007 -0.000124 0.282093 2 6 0 0.638056 0.710575 -0.836907 3 6 0 0.638179 -0.710366 -0.837289 4 1 0 2.470874 -0.000352 1.375127 5 1 0 0.376722 1.285570 -1.723786 6 1 0 0.376561 -1.285170 -1.724201 7 1 0 3.505871 -0.000091 -0.050766 8 8 0 1.798943 1.136139 -0.209056 9 8 0 1.798879 -1.136224 -0.209422 10 6 0 -0.769742 -0.687437 1.494153 11 6 0 -0.769575 0.686954 1.494377 12 6 0 -0.969277 1.332315 0.241978 13 6 0 -2.058510 0.781986 -0.672662 14 6 0 -2.058821 -0.781425 -0.672871 15 6 0 -0.969901 -1.332463 0.241689 16 1 0 -0.391928 -1.242519 2.348954 17 1 0 -0.391608 1.241677 2.349346 18 1 0 -0.835988 2.411022 0.203838 19 1 0 -3.027204 1.148744 -0.341877 20 1 0 -3.027711 -1.147837 -0.342260 21 1 0 -0.836787 -2.411188 0.203143 22 1 0 -1.921710 1.183440 -1.678384 23 1 0 -1.922158 -1.182702 -1.678681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9785133 1.0513159 0.9783123 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6779694739 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000113 0.004540 -0.000029 Ang= 0.52 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=329173426. 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) = -500.525143434 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 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 0.014695914 -0.000005116 0.007313752 2 6 -0.032229081 0.032933618 0.014890494 3 6 -0.032261731 -0.032950968 0.014864326 4 1 -0.003882202 -0.000000390 0.004813665 5 1 0.004927436 -0.002138101 -0.001965292 6 1 0.004939835 0.002144822 -0.001961166 7 1 0.001288343 0.000001271 -0.004403795 8 8 0.000932829 0.008434666 -0.002431346 9 8 0.000924285 -0.008425353 -0.002457225 10 6 0.003712761 0.008055323 0.007844895 11 6 0.003726966 -0.008078364 0.007836023 12 6 0.022688219 -0.005924894 -0.025677891 13 6 0.003095694 -0.004564642 0.002895297 14 6 0.003099475 0.004555522 0.002902846 15 6 0.022693512 0.005947829 -0.025656841 16 1 -0.002394963 -0.000556889 0.000612768 17 1 -0.002395507 0.000556024 0.000609568 18 1 -0.001968904 0.001380066 0.001013265 19 1 -0.005155321 0.001422700 0.002959807 20 1 -0.005155764 -0.001425622 0.002960057 21 1 -0.001970995 -0.001367470 0.001013332 22 1 0.000343338 0.000071537 -0.003987358 23 1 0.000345861 -0.000065570 -0.003989183 ------------------------------------------------------------------- Cartesian Forces: Max 0.032950968 RMS 0.010869559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026326419 RMS 0.004137747 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.36D-02 DEPred=-7.65D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9745D+00 Trust test= 1.78D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.74348 0.00014 0.00580 0.01090 0.01180 Eigenvalues --- 0.02123 0.02156 0.02335 0.02518 0.03275 Eigenvalues --- 0.03855 0.03897 0.03916 0.04780 0.04846 Eigenvalues --- 0.04985 0.05132 0.05829 0.06467 0.06520 Eigenvalues --- 0.06853 0.06952 0.06968 0.08106 0.08158 Eigenvalues --- 0.08248 0.08251 0.08717 0.09753 0.10264 Eigenvalues --- 0.10864 0.11806 0.12108 0.12859 0.13015 Eigenvalues --- 0.15024 0.15529 0.16923 0.17822 0.19863 Eigenvalues --- 0.21655 0.25688 0.28677 0.30941 0.31446 Eigenvalues --- 0.32464 0.32888 0.33060 0.33605 0.33980 Eigenvalues --- 0.34687 0.34902 0.35013 0.35277 0.35280 Eigenvalues --- 0.36624 0.36699 0.36824 0.39019 0.41397 Eigenvalues --- 0.41655 0.42190 0.45283 RFO step: Lambda=-2.74421721D+00 EMin=-2.74348003D+00 I= 1 Eig= -2.74D+00 Dot1= 2.70D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.70D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.98D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04869159 RMS(Int)= 0.00555098 Iteration 2 RMS(Cart)= 0.00858914 RMS(Int)= 0.00027387 Iteration 3 RMS(Cart)= 0.00001162 RMS(Int)= 0.00027374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06564 0.00464 0.00000 0.03221 0.03221 2.09785 R2 2.07408 0.00269 0.00000 0.01051 0.01051 2.08459 R3 2.65190 0.01184 0.00000 0.21853 0.21930 2.87120 R4 2.65195 0.01185 0.00000 0.21859 0.21936 2.87131 R5 2.68519 0.02116 0.00000 0.16088 0.16009 2.84527 R6 2.05752 -0.00087 0.00000 -0.03170 -0.03170 2.02582 R7 2.62050 0.00625 0.00000 0.14505 0.14474 2.76524 R8 3.84227 -0.02633 0.00000 -0.24569 -0.24564 3.59663 R9 2.05751 -0.00087 0.00000 -0.03182 -0.03182 2.02569 R10 2.62039 0.00624 0.00000 0.14488 0.14457 2.76496 R11 3.84369 -0.02632 0.00000 -0.24572 -0.24567 3.59801 R12 2.59722 -0.00438 0.00000 0.00010 -0.00015 2.59708 R13 2.68899 0.00903 0.00000 0.02663 0.02652 2.71551 R14 2.05411 -0.00014 0.00000 -0.00519 -0.00519 2.04892 R15 2.68904 0.00905 0.00000 0.02678 0.02667 2.71572 R16 2.05411 -0.00014 0.00000 -0.00524 -0.00524 2.04887 R17 2.88198 0.00053 0.00000 -0.00266 -0.00262 2.87935 R18 2.05523 0.00109 0.00000 0.01130 0.01130 2.06653 R19 2.95442 -0.00212 0.00000 -0.04078 -0.04070 2.91372 R20 2.05477 0.00601 0.00000 0.09823 0.09823 2.15299 R21 2.06262 0.00375 0.00000 0.05413 0.05413 2.11675 R22 2.88195 0.00052 0.00000 -0.00274 -0.00271 2.87924 R23 2.05477 0.00601 0.00000 0.09826 0.09826 2.15303 R24 2.06262 0.00375 0.00000 0.05413 0.05413 2.11675 R25 2.05525 0.00108 0.00000 0.01115 0.01115 2.06640 A1 1.86898 0.00384 0.00000 0.10322 0.10337 1.97235 A2 1.93352 -0.00080 0.00000 -0.02248 -0.02344 1.91009 A3 1.93343 -0.00080 0.00000 -0.02246 -0.02341 1.91002 A4 1.92060 -0.00120 0.00000 -0.02012 -0.02103 1.89957 A5 1.92061 -0.00120 0.00000 -0.02013 -0.02104 1.89957 A6 1.88703 0.00013 0.00000 -0.01826 -0.01762 1.86941 A7 2.12693 -0.00137 0.00000 0.01943 0.01961 2.14653 A8 1.88277 -0.00112 0.00000 0.01520 0.01458 1.89735 A9 1.88178 -0.00030 0.00000 0.00073 0.00080 1.88259 A10 1.99069 -0.00013 0.00000 -0.02604 -0.02592 1.96478 A11 1.65187 0.00243 0.00000 0.00478 0.00442 1.65629 A12 1.90467 0.00136 0.00000 -0.01961 -0.01925 1.88541 A13 2.12719 -0.00137 0.00000 0.01950 0.01967 2.14686 A14 1.88290 -0.00113 0.00000 0.01512 0.01450 1.89741 A15 1.88141 -0.00030 0.00000 0.00092 0.00100 1.88240 A16 1.99088 -0.00013 0.00000 -0.02608 -0.02595 1.96493 A17 1.65156 0.00243 0.00000 0.00470 0.00433 1.65589 A18 1.90461 0.00136 0.00000 -0.01966 -0.01930 1.88531 A19 1.88004 0.00101 0.00000 -0.00605 -0.00576 1.87428 A20 1.88000 0.00101 0.00000 -0.00595 -0.00566 1.87434 A21 2.04144 -0.00020 0.00000 -0.00164 -0.00169 2.03975 A22 2.10655 0.00051 0.00000 -0.00115 -0.00128 2.10528 A23 2.10550 -0.00002 0.00000 0.00800 0.00793 2.11342 A24 2.04134 -0.00019 0.00000 -0.00156 -0.00160 2.03973 A25 2.10656 0.00051 0.00000 -0.00114 -0.00127 2.10530 A26 2.10553 -0.00002 0.00000 0.00793 0.00785 2.11338 A27 1.78993 0.00014 0.00000 -0.01238 -0.01232 1.77762 A28 1.70725 0.00136 0.00000 0.01337 0.01304 1.72029 A29 1.75972 0.00057 0.00000 0.00180 0.00196 1.76168 A30 2.05377 -0.00152 0.00000 -0.01013 -0.00996 2.04382 A31 2.05273 -0.00009 0.00000 0.00488 0.00473 2.05746 A32 2.00911 0.00040 0.00000 0.00387 0.00388 2.01299 A33 1.94022 0.00086 0.00000 0.01102 0.01091 1.95113 A34 1.90935 -0.00060 0.00000 -0.01036 -0.01030 1.89905 A35 1.90749 0.00065 0.00000 0.01470 0.01483 1.92232 A36 1.91470 -0.00024 0.00000 0.00050 0.00063 1.91533 A37 1.94734 -0.00129 0.00000 -0.02032 -0.02044 1.92689 A38 1.84202 0.00061 0.00000 0.00401 0.00398 1.84600 A39 1.94024 0.00086 0.00000 0.01107 0.01097 1.95121 A40 1.91465 -0.00024 0.00000 0.00054 0.00067 1.91532 A41 1.94737 -0.00130 0.00000 -0.02039 -0.02051 1.92687 A42 1.90937 -0.00061 0.00000 -0.01045 -0.01039 1.89897 A43 1.90750 0.00065 0.00000 0.01473 0.01486 1.92236 A44 1.84198 0.00062 0.00000 0.00404 0.00401 1.84598 A45 1.78960 0.00014 0.00000 -0.01236 -0.01229 1.77731 A46 1.70709 0.00135 0.00000 0.01330 0.01297 1.72006 A47 1.75971 0.00057 0.00000 0.00181 0.00197 1.76168 A48 2.05385 -0.00151 0.00000 -0.01006 -0.00988 2.04397 A49 2.05283 -0.00010 0.00000 0.00486 0.00471 2.05754 A50 2.00922 0.00040 0.00000 0.00383 0.00385 2.01307 D1 -1.97837 0.00205 0.00000 0.05164 0.05101 -1.92736 D2 2.24139 -0.00144 0.00000 -0.04936 -0.04874 2.19265 D3 0.14327 0.00065 0.00000 -0.00176 -0.00163 0.14164 D4 1.97859 -0.00206 0.00000 -0.05169 -0.05106 1.92754 D5 -2.24122 0.00144 0.00000 0.04932 0.04871 -2.19252 D6 -0.14311 -0.00066 0.00000 0.00173 0.00160 -0.14151 D7 -0.00048 0.00001 0.00000 0.00003 0.00003 -0.00046 D8 2.35320 -0.00302 0.00000 -0.00248 -0.00255 2.35065 D9 -1.87537 -0.00218 0.00000 -0.01710 -0.01708 -1.89245 D10 -2.35343 0.00302 0.00000 0.00248 0.00255 -2.35088 D11 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D12 2.05487 0.00084 0.00000 -0.01465 -0.01455 2.04031 D13 1.87495 0.00218 0.00000 0.01710 0.01707 1.89202 D14 -2.05455 -0.00084 0.00000 0.01459 0.01449 -2.04005 D15 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D16 -0.08833 -0.00036 0.00000 -0.00045 -0.00047 -0.08880 D17 -2.50935 0.00297 0.00000 -0.01912 -0.01868 -2.52803 D18 1.95167 -0.00061 0.00000 -0.00173 -0.00199 1.94968 D19 0.97714 0.00030 0.00000 0.00810 0.00801 0.98515 D20 -1.12981 0.00142 0.00000 0.01795 0.01785 -1.11196 D21 3.10187 0.00046 0.00000 0.00960 0.00943 3.11130 D22 -3.11351 -0.00020 0.00000 0.03190 0.03197 -3.08154 D23 1.06272 0.00091 0.00000 0.04175 0.04181 1.10453 D24 -0.98878 -0.00004 0.00000 0.03340 0.03339 -0.95539 D25 -1.06348 0.00107 0.00000 0.00018 0.00061 -1.06287 D26 3.11275 0.00219 0.00000 0.01003 0.01045 3.12320 D27 1.06125 0.00124 0.00000 0.00168 0.00203 1.06328 D28 0.08791 0.00036 0.00000 0.00050 0.00052 0.08844 D29 2.50965 -0.00297 0.00000 0.01916 0.01872 2.52837 D30 -1.95168 0.00061 0.00000 0.00162 0.00189 -1.94979 D31 -0.97722 -0.00030 0.00000 -0.00811 -0.00802 -0.98523 D32 1.12968 -0.00141 0.00000 -0.01790 -0.01780 1.11187 D33 -3.10193 -0.00046 0.00000 -0.00960 -0.00943 -3.11137 D34 3.11341 0.00020 0.00000 -0.03200 -0.03206 3.08135 D35 -1.06288 -0.00091 0.00000 -0.04179 -0.04185 -1.10473 D36 0.98869 0.00004 0.00000 -0.03349 -0.03348 0.95521 D37 1.06333 -0.00108 0.00000 -0.00020 -0.00063 1.06270 D38 -3.11297 -0.00219 0.00000 -0.01000 -0.01042 -3.12338 D39 -1.06139 -0.00124 0.00000 -0.00169 -0.00205 -1.06344 D40 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00023 D41 -2.88379 -0.00122 0.00000 -0.02340 -0.02325 -2.90704 D42 2.88356 0.00122 0.00000 0.02340 0.02325 2.90681 D43 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D44 1.08751 0.00038 0.00000 0.00831 0.00810 1.09561 D45 -0.76063 -0.00074 0.00000 0.00382 0.00380 -0.75684 D46 2.99828 0.00111 0.00000 0.00471 0.00463 3.00291 D47 -1.79647 -0.00093 0.00000 -0.01362 -0.01379 -1.81025 D48 2.63857 -0.00205 0.00000 -0.01812 -0.01809 2.62048 D49 0.11430 -0.00020 0.00000 -0.01722 -0.01726 0.09704 D50 -1.08745 -0.00038 0.00000 -0.00841 -0.00820 -1.09564 D51 0.76106 0.00074 0.00000 -0.00388 -0.00385 0.75721 D52 -2.99839 -0.00111 0.00000 -0.00479 -0.00471 -3.00310 D53 1.79626 0.00093 0.00000 0.01359 0.01376 1.81001 D54 -2.63842 0.00205 0.00000 0.01812 0.01810 -2.62032 D55 -0.11469 0.00020 0.00000 0.01721 0.01725 -0.09744 D56 1.17661 -0.00058 0.00000 -0.01069 -0.01087 1.16574 D57 -2.98934 -0.00073 0.00000 -0.00983 -0.00996 -2.99930 D58 -0.98050 0.00003 0.00000 -0.00262 -0.00278 -0.98327 D59 -0.71967 -0.00106 0.00000 -0.00090 -0.00095 -0.72063 D60 1.39756 -0.00121 0.00000 -0.00005 -0.00005 1.39752 D61 -2.87678 -0.00045 0.00000 0.00716 0.00714 -2.86964 D62 3.02466 0.00089 0.00000 -0.00053 -0.00058 3.02407 D63 -1.14129 0.00074 0.00000 0.00032 0.00032 -1.14097 D64 0.86755 0.00150 0.00000 0.00753 0.00751 0.87506 D65 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D66 2.11419 -0.00036 0.00000 -0.00550 -0.00542 2.10877 D67 -2.13416 -0.00053 0.00000 -0.01238 -0.01222 -2.14639 D68 -2.11402 0.00036 0.00000 0.00551 0.00543 -2.10859 D69 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00006 D70 2.03492 -0.00017 0.00000 -0.00691 -0.00682 2.02810 D71 2.13427 0.00053 0.00000 0.01242 0.01226 2.14653 D72 -2.03481 0.00017 0.00000 0.00689 0.00681 -2.02800 D73 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D74 -1.17640 0.00058 0.00000 0.01071 0.01089 -1.16551 D75 0.71943 0.00106 0.00000 0.00094 0.00099 0.72042 D76 -3.02438 -0.00089 0.00000 0.00059 0.00064 -3.02375 D77 2.98958 0.00073 0.00000 0.00983 0.00996 2.99954 D78 -1.39778 0.00121 0.00000 0.00006 0.00006 -1.39772 D79 1.14160 -0.00074 0.00000 -0.00029 -0.00029 1.14131 D80 0.98077 -0.00003 0.00000 0.00262 0.00278 0.98355 D81 2.87660 0.00045 0.00000 -0.00715 -0.00713 2.86947 D82 -0.86721 -0.00150 0.00000 -0.00750 -0.00748 -0.87469 Item Value Threshold Converged? Maximum Force 0.026326 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.202902 0.001800 NO RMS Displacement 0.054594 0.001200 NO Predicted change in Energy=-5.207697D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412038 0.653283 -0.033294 2 6 0 -2.391600 1.406981 -1.169896 3 6 0 -2.391748 -0.098673 -1.170763 4 1 0 -0.426640 0.652707 1.076744 5 1 0 -2.669806 1.991164 -2.024619 6 1 0 -2.670381 -0.682074 -2.025794 7 1 0 0.608915 0.653272 -0.451050 8 8 0 -1.152746 1.875905 -0.548119 9 8 0 -1.153277 -0.568583 -0.549319 10 6 0 -3.570165 -0.034103 1.157170 11 6 0 -3.569811 1.340211 1.157827 12 6 0 -3.848516 1.990355 -0.093123 13 6 0 -4.989656 1.425413 -0.929943 14 6 0 -4.990101 -0.116462 -0.930620 15 6 0 -3.849462 -0.682887 -0.094227 16 1 0 -3.161054 -0.586915 1.995388 17 1 0 -3.160435 1.892016 1.996546 18 1 0 -3.723119 3.075481 -0.144635 19 1 0 -5.977163 1.810325 -0.511958 20 1 0 -5.977877 -0.501166 -0.513027 21 1 0 -3.724492 -1.767934 -0.146916 22 1 0 -4.929681 1.816358 -1.977929 23 1 0 -4.930322 -0.506491 -1.978958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403870 0.000000 3 C 2.403856 1.505654 0.000000 4 H 1.110134 3.078537 3.078557 0.000000 5 H 3.294361 1.072017 2.274601 4.054839 0.000000 6 H 3.294442 2.274738 1.071947 4.054844 2.673239 7 H 1.103117 3.176147 3.176065 1.845679 3.875060 8 O 1.519373 1.463303 2.412834 2.159542 2.120097 9 O 1.519431 2.412760 1.463154 2.159544 3.320945 10 C 3.444338 2.980096 2.610001 3.218684 3.877646 11 C 3.444149 2.609776 2.980025 3.218503 3.370714 12 C 3.687915 1.903252 2.765415 3.855792 2.262749 13 C 4.728081 2.609178 3.021582 5.044302 2.626803 14 C 4.728251 3.021645 2.609487 5.044433 3.320044 15 C 3.688488 2.765859 1.903987 3.856255 3.502650 16 H 3.634656 3.819254 3.294651 3.139680 4.800862 17 H 3.634335 3.294347 3.819106 3.139356 4.052199 18 H 4.103985 2.368120 3.591760 4.269470 2.412374 19 H 5.704251 3.667674 4.115033 5.888324 3.641354 20 H 5.704512 4.115080 3.668097 5.888551 4.409077 21 H 4.104577 3.592099 2.368734 4.269974 4.332315 22 H 5.054052 2.694877 3.280238 5.564395 2.267107 23 H 5.054263 3.280406 2.695153 5.564549 3.369021 6 7 8 9 10 6 H 0.000000 7 H 3.875146 0.000000 8 O 3.321144 2.146556 0.000000 9 O 2.120016 2.146604 2.444488 0.000000 10 C 3.370569 4.530294 3.521371 3.006513 0.000000 11 C 3.877377 4.530135 3.006563 3.521005 1.374314 12 C 3.502156 4.667397 2.736293 3.744408 2.395651 13 C 3.319854 5.671820 3.882088 4.340357 2.915679 14 C 2.626866 5.671989 4.340636 3.882141 2.526236 15 C 2.263004 4.667952 3.745092 2.736712 1.436984 16 H 4.052125 4.662166 4.070406 3.241456 1.084243 17 H 4.800554 4.661889 3.241357 4.069970 2.140646 18 H 4.332001 4.972676 2.865065 4.477394 3.374552 19 H 4.408919 6.687220 4.824998 5.378706 3.461436 20 H 3.641527 6.687481 5.378995 4.825208 2.967286 21 H 2.412556 4.973244 4.477991 2.865575 2.175001 22 H 3.368811 5.861755 4.038953 4.689360 3.886043 23 H 2.267235 5.861971 4.689690 4.039034 3.450866 11 12 13 14 15 11 C 0.000000 12 C 1.437095 0.000000 13 C 2.526263 1.523689 0.000000 14 C 2.915601 2.538365 1.541876 0.000000 15 C 2.395573 2.673243 2.538384 1.523629 0.000000 16 H 2.140655 3.387743 3.993847 3.482565 2.202182 17 H 1.084218 2.202236 3.482543 3.993740 3.387657 18 H 2.175103 1.093561 2.223409 3.522998 3.760829 19 H 2.967243 2.176918 1.139315 2.205012 3.304197 20 H 3.461387 3.304266 2.205019 1.139334 2.176825 21 H 3.374440 3.760720 3.522959 2.223357 1.093490 22 H 3.450931 2.179836 1.120138 2.199159 3.310805 23 H 3.885964 3.310728 2.199138 1.120138 2.179813 16 17 18 19 20 16 H 0.000000 17 H 2.478931 0.000000 18 H 4.278873 2.510350 0.000000 19 H 4.468110 3.772694 2.610797 0.000000 20 H 3.772796 4.468026 4.244061 2.311492 0.000000 21 H 2.510326 4.278764 4.843416 4.244022 2.610839 22 H 4.969005 4.351138 2.530247 1.801757 2.935229 23 H 4.351115 4.968900 4.201500 2.935235 1.801764 21 22 23 21 H 0.000000 22 H 4.201457 0.000000 23 H 2.530147 2.322849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510036 -0.000246 0.246044 2 6 0 0.512856 0.753047 -0.859583 3 6 0 0.512812 -0.752607 -0.860109 4 1 0 2.512822 -0.000572 1.356175 5 1 0 0.221251 1.337016 -1.709976 6 1 0 0.220867 -1.336223 -1.710540 7 1 0 3.524321 -0.000275 -0.187652 8 8 0 1.761260 1.222204 -0.257392 9 8 0 1.760902 -1.222284 -0.258033 10 6 0 -0.629004 -0.687598 1.485981 11 6 0 -0.628747 0.686715 1.486323 12 6 0 -0.927062 1.336556 0.239745 13 6 0 -2.081125 0.771339 -0.578972 14 6 0 -2.081459 -0.770536 -0.579295 15 6 0 -0.927816 -1.336687 0.239258 16 1 0 -0.206771 -1.240190 2.317813 17 1 0 -0.206328 1.238741 2.318403 18 1 0 -0.802572 2.421679 0.186031 19 1 0 -3.061994 1.156272 -0.145657 20 1 0 -3.062544 -1.155220 -0.146195 21 1 0 -0.803601 -2.421736 0.184862 22 1 0 -2.037602 1.162051 -1.627857 23 1 0 -2.038077 -1.160798 -1.628352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390908 1.0758489 0.9780661 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.6971533485 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.000056 -0.022631 0.000016 Ang= -2.59 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=329173426. 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) = -500.522155437 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0109 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 -0.044713062 0.000023289 -0.026365750 2 6 -0.003927306 0.004044080 0.051770008 3 6 -0.003922677 -0.004080440 0.051821515 4 1 -0.000766049 0.000005120 -0.012221002 5 1 0.008491424 -0.000086523 -0.016726032 6 1 0.008484774 0.000084103 -0.016770028 7 1 -0.007065895 -0.000001181 0.002114465 8 8 -0.001681655 -0.051188660 -0.002208415 9 8 -0.001626619 0.051172257 -0.002155782 10 6 -0.000153450 0.021686796 0.013168924 11 6 -0.000163855 -0.021673333 0.013110141 12 6 0.038180007 -0.010590961 -0.037278025 13 6 -0.026914662 0.018507538 0.000946016 14 6 -0.026947822 -0.018493635 0.000920899 15 6 0.038193377 0.010640713 -0.037299225 16 1 -0.002475011 -0.001737861 0.001643478 17 1 -0.002466563 0.001744532 0.001656426 18 1 -0.004429696 -0.002345214 0.003148991 19 1 0.019964178 -0.007772536 -0.009752541 20 1 0.019967508 0.007774081 -0.009751934 21 1 -0.004418363 0.002303692 0.003143184 22 1 -0.000805950 -0.003067409 0.013539952 23 1 -0.000802634 0.003051552 0.013544738 ------------------------------------------------------------------- Cartesian Forces: Max 0.051821515 RMS 0.019118525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047734930 RMS 0.009078717 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57451. Iteration 1 RMS(Cart)= 0.03141467 RMS(Int)= 0.00023777 Iteration 2 RMS(Cart)= 0.00023707 RMS(Int)= 0.00006601 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09785 -0.01221 -0.01851 0.00000 -0.01851 2.07934 R2 2.08459 -0.00734 -0.00604 0.00000 -0.00604 2.07855 R3 2.87120 -0.04773 -0.12599 0.00000 -0.12618 2.74502 R4 2.87131 -0.04773 -0.12602 0.00000 -0.12621 2.74510 R5 2.84527 -0.01763 -0.09197 0.00000 -0.09177 2.75350 R6 2.02582 0.01108 0.01821 0.00000 0.01821 2.04403 R7 2.76524 -0.03729 -0.08316 0.00000 -0.08308 2.68216 R8 3.59663 -0.02804 0.14112 0.00000 0.14111 3.73774 R9 2.02569 0.01113 0.01828 0.00000 0.01828 2.04397 R10 2.76496 -0.03726 -0.08306 0.00000 -0.08298 2.68198 R11 3.59801 -0.02805 0.14114 0.00000 0.14113 3.73914 R12 2.59708 -0.01988 0.00008 0.00000 0.00014 2.59722 R13 2.71551 0.01241 -0.01524 0.00000 -0.01521 2.70030 R14 2.04892 0.00122 0.00298 0.00000 0.00298 2.05190 R15 2.71572 0.01238 -0.01532 0.00000 -0.01530 2.70042 R16 2.04887 0.00124 0.00301 0.00000 0.00301 2.05188 R17 2.87935 0.00067 0.00151 0.00000 0.00150 2.88085 R18 2.06653 -0.00298 -0.00649 0.00000 -0.00649 2.06004 R19 2.91372 0.00081 0.02338 0.00000 0.02336 2.93708 R20 2.15299 -0.02351 -0.05643 0.00000 -0.05643 2.09656 R21 2.11675 -0.01378 -0.03110 0.00000 -0.03110 2.08566 R22 2.87924 0.00068 0.00155 0.00000 0.00155 2.88079 R23 2.15303 -0.02351 -0.05645 0.00000 -0.05645 2.09658 R24 2.11675 -0.01378 -0.03110 0.00000 -0.03110 2.08565 R25 2.06640 -0.00294 -0.00640 0.00000 -0.00640 2.05999 A1 1.97235 0.00095 -0.05939 0.00000 -0.05943 1.91292 A2 1.91009 -0.00104 0.01346 0.00000 0.01369 1.92378 A3 1.91002 -0.00105 0.01345 0.00000 0.01368 1.92370 A4 1.89957 -0.00355 0.01208 0.00000 0.01230 1.91187 A5 1.89957 -0.00355 0.01209 0.00000 0.01231 1.91188 A6 1.86941 0.00870 0.01012 0.00000 0.00998 1.87939 A7 2.14653 -0.00340 -0.01126 0.00000 -0.01131 2.13523 A8 1.89735 -0.00390 -0.00838 0.00000 -0.00823 1.88912 A9 1.88259 0.00285 -0.00046 0.00000 -0.00048 1.88211 A10 1.96478 0.00014 0.01489 0.00000 0.01486 1.97964 A11 1.65629 0.00494 -0.00254 0.00000 -0.00245 1.65384 A12 1.88541 0.00178 0.01106 0.00000 0.01098 1.89639 A13 2.14686 -0.00340 -0.01130 0.00000 -0.01134 2.13552 A14 1.89741 -0.00389 -0.00833 0.00000 -0.00819 1.88922 A15 1.88240 0.00283 -0.00057 0.00000 -0.00059 1.88181 A16 1.96493 0.00014 0.01491 0.00000 0.01488 1.97981 A17 1.65589 0.00495 -0.00249 0.00000 -0.00240 1.65350 A18 1.88531 0.00179 0.01109 0.00000 0.01101 1.89631 A19 1.87428 -0.00067 0.00331 0.00000 0.00323 1.87751 A20 1.87434 -0.00068 0.00325 0.00000 0.00318 1.87752 A21 2.03975 -0.00139 0.00097 0.00000 0.00098 2.04074 A22 2.10528 0.00101 0.00073 0.00000 0.00076 2.10604 A23 2.11342 0.00015 -0.00455 0.00000 -0.00454 2.10889 A24 2.03973 -0.00139 0.00092 0.00000 0.00093 2.04066 A25 2.10530 0.00101 0.00073 0.00000 0.00076 2.10605 A26 2.11338 0.00016 -0.00451 0.00000 -0.00449 2.10889 A27 1.77762 0.00045 0.00708 0.00000 0.00706 1.78468 A28 1.72029 0.00203 -0.00749 0.00000 -0.00741 1.71288 A29 1.76168 0.00289 -0.00112 0.00000 -0.00116 1.76051 A30 2.04382 0.00082 0.00572 0.00000 0.00568 2.04949 A31 2.05746 -0.00161 -0.00272 0.00000 -0.00268 2.05478 A32 2.01299 -0.00242 -0.00223 0.00000 -0.00223 2.01075 A33 1.95113 -0.00312 -0.00627 0.00000 -0.00624 1.94489 A34 1.89905 0.00164 0.00592 0.00000 0.00591 1.90495 A35 1.92232 -0.00018 -0.00852 0.00000 -0.00855 1.91377 A36 1.91533 0.00232 -0.00036 0.00000 -0.00039 1.91494 A37 1.92689 0.00058 0.01174 0.00000 0.01177 1.93867 A38 1.84600 -0.00107 -0.00229 0.00000 -0.00228 1.84372 A39 1.95121 -0.00313 -0.00630 0.00000 -0.00627 1.94494 A40 1.91532 0.00232 -0.00038 0.00000 -0.00042 1.91490 A41 1.92687 0.00059 0.01178 0.00000 0.01181 1.93868 A42 1.89897 0.00165 0.00597 0.00000 0.00596 1.90493 A43 1.92236 -0.00018 -0.00854 0.00000 -0.00857 1.91379 A44 1.84598 -0.00107 -0.00230 0.00000 -0.00229 1.84369 A45 1.77731 0.00045 0.00706 0.00000 0.00705 1.78436 A46 1.72006 0.00204 -0.00745 0.00000 -0.00737 1.71269 A47 1.76168 0.00288 -0.00113 0.00000 -0.00117 1.76051 A48 2.04397 0.00081 0.00568 0.00000 0.00564 2.04960 A49 2.05754 -0.00160 -0.00270 0.00000 -0.00267 2.05487 A50 2.01307 -0.00242 -0.00221 0.00000 -0.00222 2.01086 D1 -1.92736 -0.00005 -0.02931 0.00000 -0.02916 -1.95652 D2 2.19265 0.00178 0.02800 0.00000 0.02786 2.22051 D3 0.14164 0.00309 0.00094 0.00000 0.00090 0.14255 D4 1.92754 0.00005 0.02933 0.00000 0.02918 1.95672 D5 -2.19252 -0.00178 -0.02798 0.00000 -0.02784 -2.22035 D6 -0.14151 -0.00309 -0.00092 0.00000 -0.00088 -0.14240 D7 -0.00046 0.00000 -0.00002 0.00000 -0.00002 -0.00047 D8 2.35065 -0.00844 0.00147 0.00000 0.00148 2.35214 D9 -1.89245 -0.00686 0.00981 0.00000 0.00981 -1.88264 D10 -2.35088 0.00844 -0.00147 0.00000 -0.00148 -2.35236 D11 0.00023 0.00000 0.00002 0.00000 0.00002 0.00025 D12 2.04031 0.00158 0.00836 0.00000 0.00834 2.04865 D13 1.89202 0.00687 -0.00981 0.00000 -0.00980 1.88222 D14 -2.04005 -0.00157 -0.00833 0.00000 -0.00830 -2.04836 D15 0.00003 0.00001 0.00002 0.00000 0.00002 0.00005 D16 -0.08880 -0.00129 0.00027 0.00000 0.00028 -0.08852 D17 -2.52803 0.00769 0.01073 0.00000 0.01063 -2.51740 D18 1.94968 0.00096 0.00114 0.00000 0.00121 1.95088 D19 0.98515 0.00004 -0.00460 0.00000 -0.00458 0.98057 D20 -1.11196 -0.00163 -0.01026 0.00000 -0.01024 -1.12219 D21 3.11130 -0.00048 -0.00542 0.00000 -0.00538 3.10592 D22 -3.08154 -0.00042 -0.01836 0.00000 -0.01838 -3.09992 D23 1.10453 -0.00209 -0.02402 0.00000 -0.02404 1.08050 D24 -0.95539 -0.00094 -0.01918 0.00000 -0.01918 -0.97457 D25 -1.06287 0.00218 -0.00035 0.00000 -0.00045 -1.06332 D26 3.12320 0.00050 -0.00601 0.00000 -0.00611 3.11710 D27 1.06328 0.00166 -0.00117 0.00000 -0.00125 1.06203 D28 0.08844 0.00128 -0.00030 0.00000 -0.00031 0.08813 D29 2.52837 -0.00769 -0.01075 0.00000 -0.01065 2.51772 D30 -1.94979 -0.00095 -0.00109 0.00000 -0.00115 -1.95094 D31 -0.98523 -0.00004 0.00461 0.00000 0.00459 -0.98065 D32 1.11187 0.00163 0.01023 0.00000 0.01021 1.12208 D33 -3.11137 0.00048 0.00542 0.00000 0.00538 -3.10599 D34 3.08135 0.00043 0.01842 0.00000 0.01844 3.09978 D35 -1.10473 0.00209 0.02404 0.00000 0.02406 -1.08067 D36 0.95521 0.00094 0.01923 0.00000 0.01923 0.97445 D37 1.06270 -0.00217 0.00036 0.00000 0.00047 1.06316 D38 -3.12338 -0.00050 0.00599 0.00000 0.00609 -3.11730 D39 -1.06344 -0.00165 0.00118 0.00000 0.00126 -1.06218 D40 -0.00023 0.00000 -0.00002 0.00000 -0.00002 -0.00024 D41 -2.90704 0.00105 0.01336 0.00000 0.01332 -2.89372 D42 2.90681 -0.00104 -0.01335 0.00000 -0.01332 2.89349 D43 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D44 1.09561 -0.00309 -0.00465 0.00000 -0.00460 1.09101 D45 -0.75684 -0.00607 -0.00218 0.00000 -0.00218 -0.75901 D46 3.00291 0.00001 -0.00266 0.00000 -0.00264 3.00027 D47 -1.81025 -0.00216 0.00792 0.00000 0.00796 -1.80229 D48 2.62048 -0.00514 0.01039 0.00000 0.01039 2.63087 D49 0.09704 0.00094 0.00992 0.00000 0.00992 0.10697 D50 -1.09564 0.00310 0.00471 0.00000 0.00466 -1.09099 D51 0.75721 0.00606 0.00221 0.00000 0.00221 0.75941 D52 -3.00310 -0.00001 0.00270 0.00000 0.00268 -3.00042 D53 1.81001 0.00217 -0.00790 0.00000 -0.00794 1.80207 D54 -2.62032 0.00514 -0.01040 0.00000 -0.01039 -2.63072 D55 -0.09744 -0.00094 -0.00991 0.00000 -0.00992 -0.10736 D56 1.16574 -0.00317 0.00625 0.00000 0.00629 1.17203 D57 -2.99930 -0.00115 0.00572 0.00000 0.00576 -2.99355 D58 -0.98327 -0.00160 0.00160 0.00000 0.00163 -0.98164 D59 -0.72063 -0.00516 0.00055 0.00000 0.00056 -0.72007 D60 1.39752 -0.00314 0.00003 0.00000 0.00003 1.39754 D61 -2.86964 -0.00359 -0.00410 0.00000 -0.00410 -2.87374 D62 3.02407 0.00052 0.00034 0.00000 0.00035 3.02442 D63 -1.14097 0.00253 -0.00019 0.00000 -0.00019 -1.14116 D64 0.87506 0.00208 -0.00431 0.00000 -0.00431 0.87075 D65 0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00009 D66 2.10877 0.00160 0.00311 0.00000 0.00309 2.11186 D67 -2.14639 0.00201 0.00702 0.00000 0.00698 -2.13940 D68 -2.10859 -0.00160 -0.00312 0.00000 -0.00310 -2.11169 D69 0.00006 0.00000 0.00001 0.00000 0.00001 0.00008 D70 2.02810 0.00041 0.00392 0.00000 0.00390 2.03200 D71 2.14653 -0.00201 -0.00704 0.00000 -0.00700 2.13952 D72 -2.02800 -0.00041 -0.00391 0.00000 -0.00389 -2.03189 D73 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D74 -1.16551 0.00316 -0.00626 0.00000 -0.00630 -1.17181 D75 0.72042 0.00516 -0.00057 0.00000 -0.00058 0.71984 D76 -3.02375 -0.00052 -0.00037 0.00000 -0.00038 -3.02413 D77 2.99954 0.00115 -0.00572 0.00000 -0.00576 2.99379 D78 -1.39772 0.00314 -0.00003 0.00000 -0.00003 -1.39775 D79 1.14131 -0.00253 0.00017 0.00000 0.00017 1.14147 D80 0.98355 0.00160 -0.00159 0.00000 -0.00163 0.98192 D81 2.86947 0.00359 0.00409 0.00000 0.00409 2.87356 D82 -0.87469 -0.00208 0.00430 0.00000 0.00429 -0.87040 Item Value Threshold Converged? Maximum Force 0.047735 0.000450 NO RMS Force 0.009079 0.000300 NO Maximum Displacement 0.116190 0.001800 NO RMS Displacement 0.031387 0.001200 NO Predicted change in Energy=-4.118642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434775 0.653305 -0.084867 2 6 0 -2.345106 1.382670 -1.174921 3 6 0 -2.345193 -0.074420 -1.175786 4 1 0 -0.413026 0.652714 1.015259 5 1 0 -2.630889 1.961819 -2.042615 6 1 0 -2.631393 -0.652753 -2.043846 7 1 0 0.593903 0.653326 -0.474288 8 8 0 -1.138977 1.826460 -0.572574 9 8 0 -1.139386 -0.519173 -0.573732 10 6 0 -3.609022 -0.034113 1.181455 11 6 0 -3.608687 1.340276 1.182124 12 6 0 -3.866484 1.987953 -0.065312 13 6 0 -4.995662 1.431597 -0.925235 14 6 0 -4.996131 -0.122640 -0.925938 15 6 0 -3.867414 -0.680510 -0.066448 16 1 0 -3.201266 -0.588445 2.021369 17 1 0 -3.200657 1.893598 2.022559 18 1 0 -3.737252 3.069401 -0.111595 19 1 0 -5.965825 1.806029 -0.538622 20 1 0 -5.966569 -0.496804 -0.539729 21 1 0 -3.738606 -1.761934 -0.113878 22 1 0 -4.911038 1.828953 -1.951422 23 1 0 -4.911719 -0.519127 -1.952477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317230 0.000000 3 C 2.317194 1.457090 0.000000 4 H 1.100341 3.010425 3.010427 0.000000 5 H 3.219923 1.081655 2.231431 3.997908 0.000000 6 H 3.220018 2.231577 1.081622 3.997939 2.614572 7 H 1.099921 3.108152 3.108054 1.797959 3.817210 8 O 1.452602 1.419338 2.330701 2.103783 2.098843 9 O 1.452642 2.330707 1.419241 2.103761 3.246154 10 C 3.485966 3.026097 2.674972 3.273186 3.916007 11 C 3.485816 2.674714 3.026140 3.273047 3.426564 12 C 3.682159 1.977926 2.793003 3.857055 2.331760 13 C 4.702516 2.662740 3.058734 5.037136 2.668674 14 C 4.702708 3.058738 2.663122 5.037288 3.344592 15 C 3.682719 2.793358 1.978670 3.857509 3.523653 16 H 3.692106 3.851568 3.349461 3.213568 4.831681 17 H 3.691840 3.349164 3.851536 3.213307 4.105475 18 H 4.092016 2.431830 3.599159 4.261533 2.485883 19 H 5.668084 3.700502 4.129291 5.880328 3.661702 20 H 5.668369 4.129272 3.700992 5.880580 4.407976 21 H 4.092618 3.599471 2.432479 4.262037 4.337441 22 H 4.990301 2.717743 3.287552 5.515147 2.285836 23 H 4.990551 3.287693 2.718101 5.515334 3.371261 6 7 8 9 10 6 H 0.000000 7 H 3.817314 0.000000 8 O 3.246297 2.094941 0.000000 9 O 2.098848 2.094978 2.345633 0.000000 10 C 3.426520 4.569315 3.555204 3.068398 0.000000 11 C 3.915884 4.569175 3.068356 3.555000 1.374389 12 C 3.523262 4.673708 2.778973 3.739149 2.389449 13 C 3.344484 5.661476 3.892854 4.335888 2.917057 14 C 2.668843 5.661677 4.336069 3.893041 2.524482 15 C 2.332085 4.674271 3.739711 2.779480 1.428936 16 H 4.105468 4.708886 4.100409 3.315222 1.085820 17 H 4.831523 4.708632 3.315080 4.100126 2.142496 18 H 4.337159 4.972713 2.916923 4.454250 3.364553 19 H 4.407918 6.660548 4.827011 5.357454 3.449537 20 H 3.661979 6.660847 5.357638 4.827355 2.955433 21 H 2.486158 4.973330 4.454778 2.917511 2.163341 22 H 3.371081 5.819656 4.016176 4.651568 3.870553 23 H 2.286065 5.819929 4.651827 4.016396 3.428380 11 12 13 14 15 11 C 0.000000 12 C 1.429000 0.000000 13 C 2.524481 1.524482 0.000000 14 C 2.917027 2.543891 1.554237 0.000000 15 C 2.389445 2.668464 2.543906 1.524448 0.000000 16 H 2.142496 3.381506 3.997863 3.482117 2.193448 17 H 1.085811 2.193498 3.482094 3.997821 3.381501 18 H 2.163356 1.090124 2.219911 3.526620 3.752441 19 H 2.955333 2.159711 1.109452 2.193190 3.287727 20 H 3.449529 3.287773 2.193173 1.109463 2.159674 21 H 3.364552 3.752381 3.526632 2.219931 1.090100 22 H 3.428416 2.161894 1.103681 2.206257 3.307519 23 H 3.870529 3.307471 2.206263 1.103680 2.161879 16 17 18 19 20 16 H 0.000000 17 H 2.482044 0.000000 18 H 4.268097 2.495007 0.000000 19 H 4.464286 3.770075 2.597113 0.000000 20 H 3.770216 4.464260 4.227407 2.302834 0.000000 21 H 2.495014 4.268099 4.831335 4.227442 2.597252 22 H 4.954816 4.326905 2.510268 1.763266 2.918248 23 H 4.326883 4.954785 4.200684 2.918300 1.763254 21 22 23 21 H 0.000000 22 H 4.200670 0.000000 23 H 2.510221 2.348080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480869 -0.000176 0.267245 2 6 0 0.584900 0.728703 -0.847920 3 6 0 0.584954 -0.728387 -0.848373 4 1 0 2.488220 -0.000455 1.367561 5 1 0 0.310443 1.307580 -1.719444 6 1 0 0.310189 -1.306992 -1.719939 7 1 0 3.514554 -0.000171 -0.108682 8 8 0 1.783004 1.172776 -0.229969 9 8 0 1.782819 -1.172857 -0.230465 10 6 0 -0.709616 -0.687531 1.492117 11 6 0 -0.709412 0.686859 1.492401 12 6 0 -0.950921 1.334159 0.241514 13 6 0 -2.068701 0.777456 -0.632953 14 6 0 -2.069022 -0.776781 -0.633221 15 6 0 -0.951600 -1.334304 0.241123 16 1 0 -0.312836 -1.241587 2.337453 17 1 0 -0.312464 1.240457 2.337946 18 1 0 -0.821192 2.415606 0.196619 19 1 0 -3.043873 1.151907 -0.259174 20 1 0 -3.044398 -1.150927 -0.259637 21 1 0 -0.822086 -2.415729 0.195690 22 1 0 -1.970691 1.174529 -1.658058 23 1 0 -1.971150 -1.173551 -1.658455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9611773 1.0618934 0.9787725 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3675476465 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000027 -0.009623 0.000007 Ang= -1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000029 0.013012 -0.000009 Ang= 1.49 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.530655324 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0100 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 -0.015353800 0.000007194 -0.010142266 2 6 -0.018290893 0.018868873 0.032355809 3 6 -0.018308749 -0.018893174 0.032361964 4 1 -0.002757386 0.000002249 -0.002941265 5 1 0.006461075 -0.001426054 -0.008080453 6 1 0.006465180 0.001429914 -0.008095634 7 1 -0.002701514 0.000000030 -0.001577807 8 8 0.000062333 -0.022085639 -0.001908962 9 8 0.000085653 0.022082953 -0.001892799 10 6 0.002192516 0.014299826 0.010172354 11 6 0.002195822 -0.014306927 0.010141637 12 6 0.029748188 -0.008023798 -0.031242169 13 6 -0.010571456 0.005699145 0.002004461 14 6 -0.010583703 -0.005697583 0.001997297 15 6 0.029754715 0.008056708 -0.031237558 16 1 -0.002470484 -0.001062884 0.001065945 17 1 -0.002467277 0.001065179 0.001069530 18 1 -0.002981582 -0.000258743 0.001867097 19 1 0.006605653 -0.002847585 -0.002667389 20 1 0.006607951 0.002845869 -0.002666688 21 1 -0.002977927 0.000247773 0.001864912 22 1 -0.000358621 -0.001471222 0.003775371 23 1 -0.000355694 0.001467895 0.003776611 ------------------------------------------------------------------- Cartesian Forces: Max 0.032361964 RMS 0.012043658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027776492 RMS 0.004827810 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00577 0.01118 0.01180 0.02112 Eigenvalues --- 0.02154 0.02324 0.02516 0.03266 0.03869 Eigenvalues --- 0.03904 0.03908 0.04616 0.04743 0.04989 Eigenvalues --- 0.05135 0.05731 0.06457 0.06498 0.06883 Eigenvalues --- 0.06981 0.07083 0.08087 0.08139 0.08270 Eigenvalues --- 0.08286 0.08471 0.09637 0.09815 0.10234 Eigenvalues --- 0.10928 0.11683 0.11995 0.12810 0.13015 Eigenvalues --- 0.15065 0.15593 0.16847 0.19834 0.20302 Eigenvalues --- 0.25428 0.28670 0.30935 0.31168 0.32464 Eigenvalues --- 0.32737 0.33060 0.33197 0.33961 0.34673 Eigenvalues --- 0.34902 0.35002 0.35277 0.35279 0.36644 Eigenvalues --- 0.36701 0.36824 0.37555 0.41472 0.41641 Eigenvalues --- 0.41912 0.44635 0.48938 RFO step: Lambda=-3.74913612D-02 EMin= 1.23451212D-04 Quartic linear search produced a step of -0.00164. Iteration 1 RMS(Cart)= 0.04110173 RMS(Int)= 0.02938692 Iteration 2 RMS(Cart)= 0.03783564 RMS(Int)= 0.00646122 Iteration 3 RMS(Cart)= 0.01007587 RMS(Int)= 0.00198834 Iteration 4 RMS(Cart)= 0.00001507 RMS(Int)= 0.00198829 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07934 -0.00299 -0.00002 0.01379 0.01377 2.09311 R2 2.07855 -0.00197 -0.00001 0.00934 0.00933 2.08788 R3 2.74502 -0.01847 -0.00015 -0.00059 -0.00227 2.74275 R4 2.74510 -0.01847 -0.00015 -0.00060 -0.00228 2.74282 R5 2.75350 0.00147 -0.00011 0.15012 0.15103 2.90453 R6 2.04403 0.00401 0.00002 0.01386 0.01389 2.05792 R7 2.68216 -0.01536 -0.00010 0.01297 0.01341 2.69557 R8 3.73774 -0.02778 0.00017 -0.46058 -0.46067 3.27707 R9 2.04397 0.00402 0.00002 0.01386 0.01388 2.05785 R10 2.68198 -0.01536 -0.00010 0.01296 0.01339 2.69537 R11 3.73914 -0.02777 0.00017 -0.46077 -0.46087 3.27828 R12 2.59722 -0.01159 0.00000 -0.06663 -0.06563 2.53159 R13 2.70030 0.01050 -0.00002 0.08987 0.09029 2.79059 R14 2.05190 0.00044 0.00000 0.00016 0.00016 2.05207 R15 2.70042 0.01049 -0.00002 0.08990 0.09031 2.79073 R16 2.05188 0.00044 0.00000 0.00016 0.00016 2.05205 R17 2.88085 0.00055 0.00000 0.01682 0.01678 2.89763 R18 2.06004 -0.00069 -0.00001 0.00352 0.00351 2.06355 R19 2.93708 -0.00109 0.00003 -0.00392 -0.00403 2.93305 R20 2.09656 -0.00767 -0.00007 0.00253 0.00246 2.09902 R21 2.08566 -0.00407 -0.00004 0.00242 0.00239 2.08804 R22 2.88079 0.00055 0.00000 0.01683 0.01678 2.89757 R23 2.09658 -0.00767 -0.00007 0.00253 0.00246 2.09904 R24 2.08565 -0.00407 -0.00004 0.00243 0.00239 2.08805 R25 2.05999 -0.00068 -0.00001 0.00350 0.00350 2.06349 A1 1.91292 0.00261 -0.00007 -0.05971 -0.05974 1.85318 A2 1.92378 -0.00109 0.00002 0.01891 0.01882 1.94260 A3 1.92370 -0.00109 0.00002 0.01891 0.01882 1.94252 A4 1.91187 -0.00252 0.00001 0.00525 0.00548 1.91736 A5 1.91188 -0.00252 0.00001 0.00526 0.00549 1.91736 A6 1.87939 0.00458 0.00001 0.01286 0.01143 1.89082 A7 2.13523 -0.00215 -0.00001 -0.11913 -0.12187 2.01336 A8 1.88912 -0.00280 -0.00001 -0.02716 -0.02813 1.86099 A9 1.88211 0.00136 0.00000 0.00818 0.00813 1.89023 A10 1.97964 0.00017 0.00002 0.00749 -0.00599 1.97365 A11 1.65384 0.00331 0.00000 0.10600 0.10769 1.76154 A12 1.89639 0.00174 0.00001 0.06905 0.06783 1.96422 A13 2.13552 -0.00215 -0.00001 -0.11928 -0.12203 2.01348 A14 1.88922 -0.00280 -0.00001 -0.02716 -0.02813 1.86109 A15 1.88181 0.00136 0.00000 0.00813 0.00808 1.88989 A16 1.97981 0.00017 0.00002 0.00757 -0.00594 1.97387 A17 1.65350 0.00331 0.00000 0.10620 0.10791 1.76140 A18 1.89631 0.00174 0.00001 0.06911 0.06790 1.96421 A19 1.87751 0.00038 0.00000 0.01837 0.01984 1.89735 A20 1.87752 0.00038 0.00000 0.01837 0.01984 1.89736 A21 2.04074 -0.00078 0.00000 -0.01843 -0.01935 2.02138 A22 2.10604 0.00071 0.00000 0.01411 0.01452 2.12056 A23 2.10889 0.00011 -0.00001 0.00018 0.00055 2.10944 A24 2.04066 -0.00078 0.00000 -0.01842 -0.01934 2.02132 A25 2.10605 0.00071 0.00000 0.01407 0.01448 2.12053 A26 2.10889 0.00011 -0.00001 0.00020 0.00057 2.10945 A27 1.78468 0.00009 0.00001 0.04188 0.04259 1.82727 A28 1.71288 0.00153 -0.00001 0.04342 0.04465 1.75752 A29 1.76051 0.00175 0.00000 0.03762 0.03791 1.79843 A30 2.04949 -0.00034 0.00001 -0.03389 -0.03731 2.01218 A31 2.05478 -0.00084 0.00000 -0.02404 -0.02645 2.02832 A32 2.01075 -0.00082 0.00000 -0.01568 -0.01870 1.99205 A33 1.94489 -0.00096 -0.00001 -0.01536 -0.01643 1.92846 A34 1.90495 0.00041 0.00001 0.01535 0.01574 1.92069 A35 1.91377 0.00035 -0.00001 -0.01180 -0.01165 1.90212 A36 1.91494 0.00098 0.00000 0.00828 0.00847 1.92341 A37 1.93867 -0.00058 0.00001 -0.00102 -0.00082 1.93785 A38 1.84372 -0.00014 0.00000 0.00614 0.00603 1.84975 A39 1.94494 -0.00096 -0.00001 -0.01534 -0.01641 1.92853 A40 1.91490 0.00098 0.00000 0.00827 0.00846 1.92336 A41 1.93868 -0.00058 0.00001 -0.00102 -0.00082 1.93786 A42 1.90493 0.00042 0.00001 0.01537 0.01576 1.92069 A43 1.91379 0.00035 -0.00001 -0.01181 -0.01166 1.90212 A44 1.84369 -0.00014 0.00000 0.00612 0.00601 1.84970 A45 1.78436 0.00010 0.00001 0.04197 0.04268 1.82703 A46 1.71269 0.00154 -0.00001 0.04344 0.04467 1.75736 A47 1.76051 0.00174 0.00000 0.03762 0.03791 1.79842 A48 2.04960 -0.00034 0.00001 -0.03389 -0.03731 2.01229 A49 2.05487 -0.00084 0.00000 -0.02407 -0.02649 2.02838 A50 2.01086 -0.00082 0.00000 -0.01566 -0.01869 1.99217 D1 -1.95652 0.00103 -0.00004 -0.01219 -0.01230 -1.96882 D2 2.22051 0.00009 0.00003 0.04647 0.04641 2.26691 D3 0.14255 0.00187 0.00000 0.02970 0.02980 0.17235 D4 1.95672 -0.00103 0.00004 0.01215 0.01226 1.96897 D5 -2.22035 -0.00009 -0.00003 -0.04651 -0.04645 -2.26681 D6 -0.14240 -0.00187 0.00000 -0.02975 -0.02985 -0.17224 D7 -0.00047 0.00000 0.00000 0.00018 0.00017 -0.00030 D8 2.35214 -0.00548 0.00000 -0.15118 -0.14479 2.20735 D9 -1.88264 -0.00418 0.00001 -0.07972 -0.07548 -1.95812 D10 -2.35236 0.00548 0.00000 0.15128 0.14487 -2.20749 D11 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00016 D12 2.04865 0.00130 0.00001 0.07137 0.06922 2.11787 D13 1.88222 0.00419 -0.00001 0.07987 0.07562 1.95784 D14 -2.04836 -0.00130 -0.00001 -0.07149 -0.06934 -2.11770 D15 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D16 -0.08852 -0.00079 0.00000 -0.01671 -0.01655 -0.10507 D17 -2.51740 0.00514 0.00001 0.18074 0.18156 -2.33584 D18 1.95088 0.00024 0.00000 0.01548 0.01413 1.96501 D19 0.98057 0.00020 -0.00001 -0.00494 -0.00513 0.97544 D20 -1.12219 0.00002 -0.00001 0.00425 0.00440 -1.11779 D21 3.10592 -0.00002 -0.00001 -0.00183 -0.00166 3.10426 D22 -3.09992 -0.00019 -0.00002 -0.08493 -0.08634 3.09692 D23 1.08050 -0.00037 -0.00003 -0.07574 -0.07681 1.00369 D24 -0.97457 -0.00041 -0.00002 -0.08182 -0.08287 -1.05744 D25 -1.06332 0.00185 0.00000 -0.01414 -0.01410 -1.07742 D26 3.11710 0.00167 -0.00001 -0.00496 -0.00456 3.11253 D27 1.06203 0.00162 0.00000 -0.01104 -0.01063 1.05140 D28 0.08813 0.00080 0.00000 0.01685 0.01668 0.10481 D29 2.51772 -0.00514 -0.00001 -0.18090 -0.18174 2.33598 D30 -1.95094 -0.00023 0.00000 -0.01532 -0.01397 -1.96491 D31 -0.98065 -0.00020 0.00001 0.00498 0.00517 -0.97548 D32 1.12208 -0.00002 0.00001 -0.00420 -0.00435 1.11773 D33 -3.10599 0.00002 0.00001 0.00190 0.00173 -3.10426 D34 3.09978 0.00019 0.00002 0.08510 0.08651 -3.09689 D35 -1.08067 0.00037 0.00003 0.07592 0.07699 -1.00369 D36 0.97445 0.00042 0.00002 0.08202 0.08307 1.05751 D37 1.06316 -0.00184 0.00000 0.01418 0.01412 1.07728 D38 -3.11730 -0.00166 0.00001 0.00500 0.00460 -3.11270 D39 -1.06218 -0.00162 0.00000 0.01110 0.01068 -1.05150 D40 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D41 -2.89372 -0.00016 0.00002 0.01845 0.01841 -2.87531 D42 2.89349 0.00016 -0.00002 -0.01838 -0.01834 2.87515 D43 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D44 1.09101 -0.00134 -0.00001 -0.02937 -0.02910 1.06191 D45 -0.75901 -0.00310 0.00000 -0.09353 -0.09243 -0.85145 D46 3.00027 0.00047 0.00000 0.03252 0.03204 3.03231 D47 -1.80229 -0.00159 0.00001 -0.01303 -0.01299 -1.81528 D48 2.63087 -0.00334 0.00001 -0.07719 -0.07632 2.55454 D49 0.10697 0.00022 0.00001 0.04886 0.04815 0.15512 D50 -1.09099 0.00134 0.00001 0.02943 0.02916 -1.06182 D51 0.75941 0.00309 0.00000 0.09350 0.09241 0.85182 D52 -3.00042 -0.00047 0.00000 -0.03241 -0.03193 -3.03235 D53 1.80207 0.00159 -0.00001 0.01306 0.01302 1.81509 D54 -2.63072 0.00334 -0.00001 0.07712 0.07626 -2.55445 D55 -0.10736 -0.00022 -0.00001 -0.04879 -0.04808 -0.15544 D56 1.17203 -0.00196 0.00001 -0.02539 -0.02537 1.14666 D57 -2.99355 -0.00108 0.00001 -0.01462 -0.01495 -3.00850 D58 -0.98164 -0.00082 0.00000 -0.00521 -0.00547 -0.98711 D59 -0.72007 -0.00288 0.00000 -0.08933 -0.08823 -0.80830 D60 1.39754 -0.00199 0.00000 -0.07856 -0.07781 1.31973 D61 -2.87374 -0.00173 0.00000 -0.06915 -0.06833 -2.94207 D62 3.02442 0.00061 0.00000 0.03615 0.03604 3.06046 D63 -1.14116 0.00150 0.00000 0.04692 0.04646 -1.09470 D64 0.87075 0.00176 -0.00001 0.05633 0.05594 0.92669 D65 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D66 2.11186 0.00055 0.00000 0.01487 0.01467 2.12654 D67 -2.13940 0.00064 0.00001 0.02680 0.02677 -2.11264 D68 -2.11169 -0.00055 0.00000 -0.01484 -0.01464 -2.12633 D69 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D70 2.03200 0.00009 0.00000 0.01196 0.01212 2.04412 D71 2.13952 -0.00064 -0.00001 -0.02679 -0.02676 2.11276 D72 -2.03189 -0.00009 0.00000 -0.01192 -0.01209 -2.04398 D73 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D74 -1.17181 0.00196 -0.00001 0.02529 0.02527 -1.14654 D75 0.71984 0.00288 0.00000 0.08936 0.08825 0.80809 D76 -3.02413 -0.00061 0.00000 -0.03628 -0.03617 -3.06029 D77 2.99379 0.00108 -0.00001 0.01451 0.01484 3.00862 D78 -1.39775 0.00199 0.00000 0.07857 0.07782 -1.31993 D79 1.14147 -0.00150 0.00000 -0.04706 -0.04660 1.09487 D80 0.98192 0.00081 0.00000 0.00511 0.00537 0.98729 D81 2.87356 0.00173 0.00000 0.06918 0.06836 2.94192 D82 -0.87040 -0.00176 0.00001 -0.05645 -0.05606 -0.92646 Item Value Threshold Converged? Maximum Force 0.027776 0.000450 NO RMS Force 0.004828 0.000300 NO Maximum Displacement 0.197440 0.001800 NO RMS Displacement 0.050029 0.001200 NO Predicted change in Energy=-3.412621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476763 0.653268 -0.089944 2 6 0 -2.449570 1.422562 -1.082784 3 6 0 -2.449673 -0.114448 -1.083694 4 1 0 -0.368473 0.652620 1.012377 5 1 0 -2.678946 1.889516 -2.039481 6 1 0 -2.679378 -0.580348 -2.040785 7 1 0 0.549153 0.653333 -0.500075 8 8 0 -1.191237 1.830323 -0.548893 9 8 0 -1.191610 -0.523118 -0.550141 10 6 0 -3.590897 -0.016721 1.191557 11 6 0 -3.590609 1.322937 1.192202 12 6 0 -3.787004 1.966661 -0.122317 13 6 0 -4.964849 1.430540 -0.944780 14 6 0 -4.965266 -0.121563 -0.945480 15 6 0 -3.787840 -0.659145 -0.123430 16 1 0 -3.217859 -0.584577 2.038656 17 1 0 -3.217275 1.889790 2.039827 18 1 0 -3.682639 3.053352 -0.147662 19 1 0 -5.922554 1.814208 -0.533227 20 1 0 -5.923246 -0.505046 -0.534368 21 1 0 -3.683921 -1.745818 -0.149846 22 1 0 -4.895060 1.827508 -1.973588 23 1 0 -4.895657 -0.517651 -1.974642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338699 0.000000 3 C 2.338654 1.537011 0.000000 4 H 1.107627 3.051799 3.051770 0.000000 5 H 3.190394 1.089003 2.232032 4.022690 0.000000 6 H 3.190471 2.232091 1.088968 4.022722 2.469865 7 H 1.104858 3.150176 3.150089 1.769053 3.783985 8 O 1.451401 1.426433 2.377354 2.121671 2.106807 9 O 1.451438 2.377361 1.426329 2.121645 3.201735 10 C 3.433505 2.923489 2.547294 3.296079 3.860699 11 C 3.433423 2.547049 2.923612 3.296032 3.405278 12 C 3.561425 1.734148 2.654000 3.834135 2.215686 13 C 4.634416 2.519074 2.955062 5.055917 2.575729 14 C 4.634541 2.954979 2.519396 5.055994 3.235512 15 C 3.561851 2.654211 1.734789 3.834431 3.375881 16 H 3.684672 3.789758 3.249646 3.271530 4.800288 17 H 3.684470 3.249365 3.789797 3.271378 4.114675 18 H 4.005169 2.248196 3.525807 4.253575 2.437395 19 H 5.585779 3.537940 4.010440 5.880986 3.577075 20 H 5.585999 4.010344 3.538366 5.881167 4.304042 21 H 4.005629 3.525994 2.248734 4.253877 4.218572 22 H 4.944523 2.633996 3.247002 5.548544 2.217961 23 H 4.944671 3.247027 2.634236 5.548623 3.272991 6 7 8 9 10 6 H 0.000000 7 H 3.784069 0.000000 8 O 3.201819 2.101582 0.000000 9 O 2.106834 2.101619 2.353441 0.000000 10 C 3.405375 4.522234 3.492721 3.007744 0.000000 11 C 3.860705 4.522146 3.007630 3.492689 1.339658 12 C 3.375591 4.546404 2.634115 3.621892 2.387159 13 C 3.235471 5.586236 3.815324 4.267300 2.923396 14 C 2.575939 5.586383 4.267369 3.815497 2.542992 15 C 2.216111 4.546865 3.622267 2.634578 1.476715 16 H 4.114830 4.708286 4.078523 3.288059 1.085908 17 H 4.800241 4.708068 3.287831 4.078404 2.119891 18 H 4.218320 4.877740 2.804259 4.377025 3.350712 19 H 4.304047 6.575084 4.731371 5.276856 3.429841 20 H 3.577379 6.575331 5.276938 4.731697 2.942301 21 H 2.437842 4.878269 4.377385 2.804790 2.190387 22 H 3.272848 5.761023 3.968384 4.611636 3.888466 23 H 2.218152 5.761208 4.611776 3.968526 3.460946 11 12 13 14 15 11 C 0.000000 12 C 1.476791 0.000000 13 C 2.542991 1.533359 0.000000 14 C 2.923345 2.535070 1.552103 0.000000 15 C 2.387140 2.625807 2.535103 1.533327 0.000000 16 H 2.119914 3.391541 4.001695 3.488966 2.237198 17 H 1.085896 2.237267 3.488954 4.001634 3.391504 18 H 2.190443 1.091984 2.216523 3.515925 3.714066 19 H 2.942180 2.180061 1.110755 2.198536 3.292782 20 H 3.429834 3.292819 2.198512 1.110765 2.180040 21 H 3.350680 3.714013 3.515956 2.216548 1.091950 22 H 3.460984 2.162026 1.104944 2.204725 3.291271 23 H 3.888421 3.291205 2.204734 1.104946 2.162005 16 17 18 19 20 16 H 0.000000 17 H 2.474368 0.000000 18 H 4.269723 2.521021 0.000000 19 H 4.436680 3.734281 2.588698 0.000000 20 H 3.734421 4.436666 4.222802 2.319254 0.000000 21 H 2.520960 4.269669 4.799171 4.222824 2.588813 22 H 4.972853 4.350442 2.511307 1.769339 2.927341 23 H 4.350408 4.972796 4.190624 2.927415 1.769318 21 22 23 21 H 0.000000 22 H 4.190651 0.000000 23 H 2.511290 2.345160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453739 -0.000085 0.186647 2 6 0 0.466391 0.768570 -0.777267 3 6 0 0.466491 -0.768441 -0.777603 4 1 0 2.578279 -0.000305 1.287251 5 1 0 0.222860 1.235134 -1.730650 6 1 0 0.222758 -1.234730 -1.731029 7 1 0 3.473493 -0.000033 -0.238574 8 8 0 1.732406 1.176702 -0.262149 9 8 0 1.732347 -1.176740 -0.262516 10 6 0 -0.641056 -0.670017 1.514199 11 6 0 -0.640949 0.669640 1.514341 12 6 0 -0.856805 1.312846 0.202624 13 6 0 -2.046579 0.776257 -0.602174 14 6 0 -2.046787 -0.775846 -0.602291 15 6 0 -0.857287 -1.312961 0.202500 16 1 0 -0.255482 -1.237506 2.355914 17 1 0 -0.255231 1.236862 2.356156 18 1 0 -0.752980 2.399541 0.175337 19 1 0 -2.998164 1.159949 -0.176681 20 1 0 -2.998544 -1.159305 -0.176949 21 1 0 -0.753614 -2.399629 0.174957 22 1 0 -1.992032 1.172850 -1.632048 23 1 0 -1.992313 -1.172310 -1.632220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869654 1.1132903 1.0184564 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.4957222482 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= 225 RedAO= T EigKep= 9.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000047 -0.012765 -0.000020 Ang= 1.46 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=329173426. 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) = -500.571636431 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0101 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 -0.009484596 0.000005504 -0.007559825 2 6 -0.024719953 0.003384346 0.030554020 3 6 -0.024809073 -0.003408357 0.030622123 4 1 -0.008986657 0.000005261 -0.005000206 5 1 0.010667243 0.000263069 -0.006252123 6 1 0.010667599 -0.000271773 -0.006266710 7 1 -0.006555626 0.000001939 -0.004754596 8 8 0.001188988 -0.021485264 0.000028996 9 8 0.001213429 0.021477713 0.000045540 10 6 0.003145071 -0.004493630 0.004433653 11 6 0.003166380 0.004491056 0.004414064 12 6 0.040453665 -0.010865728 -0.030513586 13 6 -0.014691645 0.007507393 0.003421712 14 6 -0.014709765 -0.007509766 0.003409725 15 6 0.040519701 0.010912461 -0.030556451 16 1 -0.005226846 -0.001849676 0.001460133 17 1 -0.005224078 0.001857256 0.001464913 18 1 -0.005593528 0.000127801 0.003876161 19 1 0.008203465 -0.003322721 -0.003196994 20 1 0.008207171 0.003320196 -0.003193530 21 1 -0.005588555 -0.000144586 0.003867987 22 1 -0.000923098 -0.001908343 0.004846232 23 1 -0.000919293 0.001905848 0.004848762 ------------------------------------------------------------------- Cartesian Forces: Max 0.040519701 RMS 0.012689520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029545274 RMS 0.005313823 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.10D-02 DEPred=-3.41D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 1.4270D+00 2.7280D+00 Trust test= 1.20D+00 RLast= 9.09D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00587 0.00696 0.01225 0.01337 Eigenvalues --- 0.02159 0.02176 0.02427 0.02539 0.03325 Eigenvalues --- 0.03993 0.04130 0.04877 0.04992 0.05272 Eigenvalues --- 0.05275 0.05745 0.06029 0.06451 0.06608 Eigenvalues --- 0.06913 0.07173 0.07308 0.08035 0.08047 Eigenvalues --- 0.08063 0.08088 0.09211 0.09784 0.10715 Eigenvalues --- 0.11757 0.11845 0.12144 0.12667 0.13395 Eigenvalues --- 0.14930 0.15455 0.17226 0.18307 0.19591 Eigenvalues --- 0.23500 0.25752 0.28573 0.30989 0.32464 Eigenvalues --- 0.32627 0.33060 0.33131 0.33962 0.34602 Eigenvalues --- 0.34902 0.34963 0.35265 0.35278 0.36049 Eigenvalues --- 0.36708 0.36824 0.37423 0.40862 0.41051 Eigenvalues --- 0.41498 0.43970 1.19830 RFO step: Lambda=-2.91404648D-02 EMin= 8.19558069D-05 Quartic linear search produced a step of 0.84096. Iteration 1 RMS(Cart)= 0.06694698 RMS(Int)= 0.05025846 Iteration 2 RMS(Cart)= 0.03912395 RMS(Int)= 0.02653792 Iteration 3 RMS(Cart)= 0.03768593 RMS(Int)= 0.00408874 Iteration 4 RMS(Cart)= 0.00558633 RMS(Int)= 0.00219305 Iteration 5 RMS(Cart)= 0.00000749 RMS(Int)= 0.00219304 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09311 -0.00586 0.01158 -0.02089 -0.00931 2.08380 R2 2.08788 -0.00432 0.00785 -0.01128 -0.00344 2.08444 R3 2.74275 -0.02132 -0.00191 -0.18219 -0.18380 2.55895 R4 2.74282 -0.02132 -0.00191 -0.18224 -0.18387 2.55895 R5 2.90453 -0.00639 0.12701 0.05809 0.18788 3.09241 R6 2.05792 0.00336 0.01168 0.03838 0.05006 2.10797 R7 2.69557 -0.01498 0.01128 -0.11598 -0.10478 2.59078 R8 3.27707 -0.02948 -0.38741 -0.26317 -0.64952 2.62754 R9 2.05785 0.00337 0.01167 0.03846 0.05014 2.10799 R10 2.69537 -0.01496 0.01126 -0.11588 -0.10469 2.59068 R11 3.27828 -0.02955 -0.38757 -0.26259 -0.64912 2.62916 R12 2.53159 0.00194 -0.05520 -0.08792 -0.14472 2.38687 R13 2.79059 0.00306 0.07593 0.09442 0.16968 2.96026 R14 2.05207 0.00031 0.00014 0.00461 0.00474 2.05681 R15 2.79073 0.00304 0.07595 0.09437 0.16966 2.96039 R16 2.05205 0.00032 0.00014 0.00464 0.00478 2.05682 R17 2.89763 0.00211 0.01411 -0.00274 0.01085 2.90848 R18 2.06355 -0.00050 0.00296 -0.00610 -0.00314 2.06041 R19 2.93305 -0.00018 -0.00339 -0.03042 -0.03534 2.89771 R20 2.09902 -0.00940 0.00207 -0.07749 -0.07542 2.02361 R21 2.08804 -0.00526 0.00201 -0.03970 -0.03769 2.05035 R22 2.89757 0.00212 0.01411 -0.00269 0.01090 2.90847 R23 2.09904 -0.00941 0.00207 -0.07750 -0.07543 2.02361 R24 2.08805 -0.00526 0.00201 -0.03969 -0.03768 2.05036 R25 2.06349 -0.00048 0.00294 -0.00600 -0.00306 2.06042 A1 1.85318 0.00769 -0.05024 0.07026 0.02024 1.87342 A2 1.94260 -0.00296 0.01583 -0.00393 0.01080 1.95340 A3 1.94252 -0.00296 0.01583 -0.00395 0.01079 1.95331 A4 1.91736 -0.00384 0.00461 -0.04659 -0.04248 1.87488 A5 1.91736 -0.00384 0.00462 -0.04662 -0.04250 1.87486 A6 1.89082 0.00566 0.00961 0.02849 0.03876 1.92958 A7 2.01336 -0.00214 -0.10249 0.09740 -0.01169 2.00167 A8 1.86099 -0.00204 -0.02366 -0.04679 -0.07358 1.78742 A9 1.89023 0.00317 0.00683 0.01462 0.02341 1.91364 A10 1.97365 -0.00212 -0.00503 -0.01800 -0.03642 1.93723 A11 1.76154 0.00421 0.09057 -0.00242 0.08785 1.84939 A12 1.96422 -0.00057 0.05705 -0.04215 0.01415 1.97838 A13 2.01348 -0.00214 -0.10263 0.09757 -0.01165 2.00184 A14 1.86109 -0.00204 -0.02365 -0.04669 -0.07348 1.78761 A15 1.88989 0.00319 0.00680 0.01446 0.02323 1.91312 A16 1.97387 -0.00212 -0.00500 -0.01806 -0.03647 1.93739 A17 1.76140 0.00421 0.09074 -0.00257 0.08788 1.84928 A18 1.96421 -0.00058 0.05710 -0.04207 0.01428 1.97849 A19 1.89735 -0.00095 0.01668 0.02865 0.04698 1.94433 A20 1.89736 -0.00095 0.01669 0.02856 0.04689 1.94425 A21 2.02138 -0.00193 -0.01627 -0.00217 -0.01999 2.00139 A22 2.12056 0.00160 0.01221 0.01150 0.02391 2.14447 A23 2.10944 0.00047 0.00046 0.00322 0.00411 2.11355 A24 2.02132 -0.00193 -0.01627 -0.00210 -0.01992 2.00140 A25 2.12053 0.00161 0.01218 0.01149 0.02386 2.14440 A26 2.10945 0.00047 0.00048 0.00325 0.00414 2.11360 A27 1.82727 -0.00043 0.03581 -0.05443 -0.01822 1.80905 A28 1.75752 0.00267 0.03755 0.00111 0.03839 1.79592 A29 1.79843 0.00397 0.03188 -0.02431 0.00959 1.80802 A30 2.01218 -0.00112 -0.03138 0.03331 0.00062 2.01280 A31 2.02832 -0.00197 -0.02225 0.03735 0.01169 2.04001 A32 1.99205 -0.00132 -0.01573 -0.01503 -0.03377 1.95828 A33 1.92846 -0.00118 -0.01381 0.00294 -0.01392 1.91454 A34 1.92069 0.00002 0.01324 -0.00069 0.01348 1.93417 A35 1.90212 0.00087 -0.00980 0.01198 0.00274 1.90485 A36 1.92341 0.00216 0.00712 0.01337 0.02184 1.94525 A37 1.93785 -0.00158 -0.00069 -0.01412 -0.01463 1.92322 A38 1.84975 -0.00025 0.00507 -0.01409 -0.00936 1.84039 A39 1.92853 -0.00118 -0.01380 0.00291 -0.01393 1.91460 A40 1.92336 0.00216 0.00711 0.01333 0.02180 1.94516 A41 1.93786 -0.00157 -0.00069 -0.01407 -0.01458 1.92327 A42 1.92069 0.00002 0.01325 -0.00069 0.01350 1.93419 A43 1.90212 0.00087 -0.00981 0.01197 0.00271 1.90484 A44 1.84970 -0.00025 0.00506 -0.01407 -0.00934 1.84036 A45 1.82703 -0.00042 0.03589 -0.05451 -0.01822 1.80881 A46 1.75736 0.00268 0.03757 0.00114 0.03844 1.79580 A47 1.79842 0.00396 0.03188 -0.02446 0.00945 1.80788 A48 2.01229 -0.00112 -0.03138 0.03327 0.00058 2.01287 A49 2.02838 -0.00196 -0.02228 0.03750 0.01180 2.04018 A50 1.99217 -0.00132 -0.01572 -0.01502 -0.03376 1.95841 D1 -1.96882 0.00380 -0.01035 0.03116 0.02017 -1.94865 D2 2.26691 -0.00149 0.03903 -0.02398 0.01545 2.28237 D3 0.17235 0.00202 0.02506 0.04295 0.06929 0.24164 D4 1.96897 -0.00380 0.01031 -0.03110 -0.02014 1.94883 D5 -2.26681 0.00148 -0.03906 0.02402 -0.01544 -2.28225 D6 -0.17224 -0.00202 -0.02510 -0.04289 -0.06927 -0.24151 D7 -0.00030 0.00000 0.00014 -0.00011 0.00003 -0.00027 D8 2.20735 -0.00599 -0.12176 0.00865 -0.10710 2.10025 D9 -1.95812 -0.00608 -0.06348 -0.05994 -0.11941 -2.07753 D10 -2.20749 0.00599 0.12183 -0.00870 0.10712 -2.10037 D11 0.00016 0.00000 -0.00007 0.00006 -0.00001 0.00014 D12 2.11787 -0.00009 0.05821 -0.06853 -0.01232 2.10555 D13 1.95784 0.00609 0.06359 0.05998 0.11957 2.07741 D14 -2.11770 0.00009 -0.05831 0.06874 0.01243 -2.10526 D15 0.00002 0.00000 -0.00003 0.00015 0.00013 0.00014 D16 -0.10507 -0.00074 -0.01391 -0.02248 -0.03504 -0.14011 D17 -2.33584 0.00511 0.15269 -0.10002 0.05149 -2.28435 D18 1.96501 0.00152 0.01188 -0.05824 -0.04510 1.91991 D19 0.97544 0.00081 -0.00431 0.02599 0.02171 0.99715 D20 -1.11779 0.00110 0.00370 0.00905 0.01222 -1.10557 D21 3.10426 0.00021 -0.00140 0.03310 0.03111 3.13537 D22 3.09692 0.00187 -0.07261 0.14184 0.06947 -3.11679 D23 1.00369 0.00216 -0.06459 0.12490 0.05998 1.06367 D24 -1.05744 0.00127 -0.06969 0.14895 0.07886 -0.97858 D25 -1.07742 0.00162 -0.01185 0.09921 0.08933 -0.98809 D26 3.11253 0.00191 -0.00384 0.08227 0.07984 -3.09081 D27 1.05140 0.00103 -0.00894 0.10632 0.09872 1.15012 D28 0.10481 0.00075 0.01403 0.02238 0.03505 0.13986 D29 2.33598 -0.00511 -0.15284 0.10018 -0.05148 2.28450 D30 -1.96491 -0.00153 -0.01175 0.05820 0.04519 -1.91972 D31 -0.97548 -0.00081 0.00435 -0.02619 -0.02188 -0.99735 D32 1.11773 -0.00110 -0.00366 -0.00930 -0.01242 1.10531 D33 -3.10426 -0.00021 0.00145 -0.03338 -0.03133 -3.13559 D34 -3.09689 -0.00187 0.07275 -0.14205 -0.06953 3.11677 D35 -1.00369 -0.00216 0.06474 -0.12517 -0.06007 -1.06376 D36 1.05751 -0.00128 0.06986 -0.14925 -0.07898 0.97853 D37 1.07728 -0.00162 0.01187 -0.09930 -0.08941 0.98787 D38 -3.11270 -0.00191 0.00387 -0.08242 -0.07995 3.09053 D39 -1.05150 -0.00102 0.00898 -0.10650 -0.09886 -1.15036 D40 -0.00022 0.00000 0.00002 0.00012 0.00013 -0.00009 D41 -2.87531 -0.00064 0.01549 -0.05193 -0.03568 -2.91098 D42 2.87515 0.00064 -0.01543 0.05192 0.03572 2.91087 D43 0.00006 0.00000 0.00004 -0.00013 -0.00009 -0.00003 D44 1.06191 -0.00258 -0.02447 0.02109 -0.00543 1.05648 D45 -0.85145 -0.00502 -0.07773 0.03732 -0.04062 -0.89207 D46 3.03231 0.00101 0.02695 -0.02542 -0.00001 3.03230 D47 -1.81528 -0.00340 -0.01093 -0.03172 -0.04367 -1.85896 D48 2.55454 -0.00584 -0.06419 -0.01550 -0.07887 2.47568 D49 0.15512 0.00019 0.04049 -0.07823 -0.03825 0.11686 D50 -1.06182 0.00258 0.02453 -0.02131 0.00526 -1.05656 D51 0.85182 0.00501 0.07771 -0.03749 0.04042 0.89224 D52 -3.03235 -0.00102 -0.02685 0.02504 -0.00028 -3.03262 D53 1.81509 0.00341 0.01095 0.03175 0.04372 1.85881 D54 -2.55445 0.00584 0.06413 0.01556 0.07888 -2.47557 D55 -0.15544 -0.00019 -0.04043 0.07810 0.03818 -0.11725 D56 1.14666 -0.00449 -0.02134 -0.01803 -0.04028 1.10638 D57 -3.00850 -0.00255 -0.01257 0.00026 -0.01306 -3.02155 D58 -0.98711 -0.00234 -0.00460 -0.01022 -0.01516 -1.00228 D59 -0.80830 -0.00511 -0.07420 0.03209 -0.04184 -0.85013 D60 1.31973 -0.00317 -0.06544 0.05038 -0.01462 1.30511 D61 -2.94207 -0.00296 -0.05747 0.03990 -0.01672 -2.95879 D62 3.06046 0.00107 0.03031 -0.05089 -0.02159 3.03887 D63 -1.09470 0.00301 0.03907 -0.03261 0.00563 -1.08907 D64 0.92669 0.00322 0.04704 -0.04309 0.00352 0.93021 D65 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D66 2.12654 0.00068 0.01234 0.00997 0.02228 2.14881 D67 -2.11264 0.00075 0.02251 -0.00769 0.01515 -2.09749 D68 -2.12633 -0.00069 -0.01231 -0.01004 -0.02231 -2.14865 D69 0.00011 0.00000 0.00003 -0.00005 -0.00002 0.00009 D70 2.04412 0.00007 0.01020 -0.01771 -0.00715 2.03697 D71 2.11276 -0.00075 -0.02250 0.00766 -0.01516 2.09760 D72 -2.04398 -0.00007 -0.01016 0.01765 0.00712 -2.03686 D73 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 D74 -1.14654 0.00448 0.02125 0.01820 0.04036 -1.10618 D75 0.80809 0.00511 0.07422 -0.03202 0.04192 0.85001 D76 -3.06029 -0.00107 -0.03042 0.05121 0.02180 -3.03849 D77 3.00862 0.00254 0.01248 -0.00003 0.01319 3.02181 D78 -1.31993 0.00317 0.06544 -0.05025 0.01475 -1.30518 D79 1.09487 -0.00301 -0.03919 0.03298 -0.00537 1.08950 D80 0.98729 0.00233 0.00452 0.01042 0.01529 1.00258 D81 2.94192 0.00296 0.05749 -0.03979 0.01685 2.95877 D82 -0.92646 -0.00322 -0.04715 0.04344 -0.00328 -0.92973 Item Value Threshold Converged? Maximum Force 0.029545 0.000450 NO RMS Force 0.005314 0.000300 NO Maximum Displacement 0.545394 0.001800 NO RMS Displacement 0.127808 0.001200 NO Predicted change in Energy=-5.751552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750368 0.653336 -0.020733 2 6 0 -2.606880 1.472239 -0.995893 3 6 0 -2.606856 -0.164191 -0.996849 4 1 0 -0.657083 0.652695 1.078015 5 1 0 -2.737770 1.938727 -2.000670 6 1 0 -2.737990 -0.629679 -2.002068 7 1 0 0.270961 0.653478 -0.437364 8 8 0 -1.373537 1.766618 -0.474547 9 8 0 -1.373682 -0.459394 -0.475713 10 6 0 -3.403993 0.021506 1.182010 11 6 0 -3.403598 1.284582 1.182554 12 6 0 -3.660074 1.939185 -0.217396 13 6 0 -4.899093 1.421213 -0.969306 14 6 0 -4.899585 -0.112188 -0.969969 15 6 0 -3.660989 -0.631690 -0.218427 16 1 0 -3.038080 -0.569677 2.019425 17 1 0 -3.037324 1.874752 2.020532 18 1 0 -3.563731 3.023449 -0.279761 19 1 0 -5.797479 1.812991 -0.537882 20 1 0 -5.798290 -0.503677 -0.538946 21 1 0 -3.565069 -1.715929 -0.281999 22 1 0 -4.879979 1.796158 -1.987281 23 1 0 -4.880684 -0.486325 -1.988252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.251262 0.000000 3 C 2.251155 1.636431 0.000000 4 H 1.102701 2.962171 2.962090 0.000000 5 H 3.085798 1.115491 2.333894 3.932103 0.000000 6 H 3.085848 2.334017 1.115500 3.932120 2.568406 7 H 1.103038 3.043730 3.043589 1.776974 3.626052 8 O 1.354136 1.370984 2.349873 2.040730 2.054216 9 O 1.354140 2.350016 1.370929 2.040668 3.152335 10 C 2.981196 2.735558 2.327518 2.820414 3.774790 11 C 2.980940 2.327145 2.735606 2.820205 3.317249 12 C 3.187237 1.390436 2.478106 3.514414 2.007663 13 C 4.324506 2.292935 2.787224 4.772504 2.450071 14 C 4.324705 2.787037 2.293476 4.772641 3.153100 15 C 3.187803 2.478329 1.391291 3.514806 3.261252 16 H 3.300247 3.667083 3.073806 2.837181 4.747993 17 H 3.299816 3.073453 3.667040 2.836778 4.032851 18 H 3.687756 1.958229 3.404538 3.989064 2.195532 19 H 5.204380 3.241266 3.781531 5.511903 3.393726 20 H 5.204684 3.781287 3.241940 5.512147 4.179564 21 H 3.688389 3.404730 1.958845 3.989536 4.122471 22 H 4.714557 2.500950 3.160857 5.341947 2.146990 23 H 4.714814 3.160843 2.501388 5.342113 3.236219 6 7 8 9 10 6 H 0.000000 7 H 3.626096 0.000000 8 O 3.152347 1.986161 0.000000 9 O 2.054287 1.986153 2.226013 0.000000 10 C 3.317522 4.065347 3.148389 2.664859 0.000000 11 C 3.774817 4.065072 2.664487 3.148311 1.263077 12 C 3.261036 4.141795 2.307414 3.323779 2.387763 13 C 3.153272 5.253745 3.576820 4.026021 2.970297 14 C 2.450616 5.253994 4.025962 3.577266 2.624058 15 C 2.008309 4.142441 3.324141 2.308171 1.566504 16 H 4.033121 4.299031 3.801168 3.001349 1.088418 17 H 4.747956 4.298547 3.000883 3.800945 2.066903 18 H 4.122321 4.510705 2.532689 4.118848 3.342747 19 H 4.179826 6.179040 4.424638 4.973689 3.449090 20 H 3.394413 6.179411 4.973613 4.425281 2.995023 21 H 2.196050 4.511469 4.119226 2.533492 2.277706 22 H 3.236205 5.499104 3.818950 4.434690 3.920756 23 H 2.147529 5.499441 4.434765 3.819367 3.533988 11 12 13 14 15 11 C 0.000000 12 C 1.566571 0.000000 13 C 2.624056 1.539101 0.000000 14 C 2.970235 2.512147 1.533401 0.000000 15 C 2.387697 2.570876 2.512197 1.539096 0.000000 16 H 2.066939 3.418280 4.044691 3.551193 2.323757 17 H 1.088423 2.323853 3.551199 4.044631 3.418208 18 H 2.277644 1.090321 2.196776 3.477515 3.656947 19 H 2.994959 2.164979 1.070847 2.167769 3.262377 20 H 3.449055 3.262351 2.167710 1.070848 2.164988 21 H 3.342761 3.656919 3.477596 2.196866 1.090329 22 H 3.534015 2.154325 1.084998 2.162658 3.241793 23 H 3.920702 3.241746 2.162705 1.085006 2.154314 16 17 18 19 20 16 H 0.000000 17 H 2.444429 0.000000 18 H 4.298037 2.624491 0.000000 19 H 4.453224 3.764007 2.553716 0.000000 20 H 3.764090 4.453177 4.183425 2.316668 0.000000 21 H 2.624531 4.298040 4.739379 4.183587 2.553987 22 H 5.004344 4.411815 2.480802 1.715472 2.868833 23 H 4.411759 5.004299 4.119687 2.868961 1.715456 21 22 23 21 H 0.000000 22 H 4.119676 0.000000 23 H 2.480740 2.282483 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215570 -0.000015 0.008991 2 6 0 0.253450 0.818328 -0.731670 3 6 0 0.253662 -0.818102 -0.732190 4 1 0 2.442720 -0.000327 1.088042 5 1 0 0.000400 1.284510 -1.712976 6 1 0 0.000488 -1.283896 -1.713658 7 1 0 3.178183 0.000164 -0.529590 8 8 0 1.541305 1.113044 -0.365379 9 8 0 1.541432 -1.112969 -0.365931 10 6 0 -0.270657 -0.631906 1.527845 11 6 0 -0.270433 0.631171 1.528002 12 6 0 -0.696557 1.285336 0.169830 13 6 0 -2.018241 0.766961 -0.424534 14 6 0 -2.018525 -0.766440 -0.424727 15 6 0 -0.697112 -1.285539 0.169598 16 1 0 0.195173 -1.222794 2.314298 17 1 0 0.195605 1.221636 2.314657 18 1 0 -0.608778 2.369597 0.095849 19 1 0 -2.857098 1.158725 0.113567 20 1 0 -2.857602 -1.157943 0.113222 21 1 0 -0.609499 -2.369782 0.095045 22 1 0 -2.124016 1.141618 -1.437286 23 1 0 -2.124409 -1.140865 -1.437560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0855551 1.2938168 1.1689942 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 697.7445301862 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= 225 RedAO= T EigKep= 6.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998579 -0.000045 -0.053292 -0.000009 Ang= -6.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.529637511 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0065 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 0.060300459 -0.000004759 0.016193498 2 6 0.044403789 -0.053972283 -0.077928901 3 6 0.043732341 0.053759359 -0.077421322 4 1 -0.003708347 0.000003725 0.002541827 5 1 0.012431329 -0.011336849 0.000966677 6 1 0.012427558 0.011330916 0.000999057 7 1 0.004316545 -0.000000841 0.003746849 8 8 0.013624146 0.042260703 -0.004747930 9 8 0.013552881 -0.042262062 -0.004801957 10 6 -0.012599916 -0.108977364 -0.010949173 11 6 -0.012530831 0.108984407 -0.010833521 12 6 -0.053342474 0.022081542 0.055816499 13 6 -0.006273001 0.002610276 0.009689843 14 6 -0.006254216 -0.002630508 0.009685070 15 6 -0.052711683 -0.021867410 0.055333822 16 1 -0.005854265 -0.002911691 -0.001216346 17 1 -0.005853026 0.002922502 -0.001223579 18 1 -0.011321095 0.005689985 0.014856348 19 1 -0.013589286 0.004304210 0.008261799 20 1 -0.013591352 -0.004309715 0.008257925 21 1 -0.011322552 -0.005685287 0.014847991 22 1 0.002081493 0.004034815 -0.006036222 23 1 0.002081502 -0.004023670 -0.006038253 ------------------------------------------------------------------- Cartesian Forces: Max 0.108984407 RMS 0.031650643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129611322 RMS 0.018873403 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.20D-02 DEPred=-5.75D-02 R=-7.30D-01 Trust test=-7.30D-01 RLast= 1.14D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60193. Iteration 1 RMS(Cart)= 0.04896273 RMS(Int)= 0.02113803 Iteration 2 RMS(Cart)= 0.03444091 RMS(Int)= 0.00036016 Iteration 3 RMS(Cart)= 0.00024073 RMS(Int)= 0.00028147 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08380 0.00222 0.00560 0.00000 0.00560 2.08941 R2 2.08444 0.00258 0.00207 0.00000 0.00207 2.08651 R3 2.55895 0.04086 0.11064 0.00000 0.11028 2.66923 R4 2.55895 0.04088 0.11067 0.00000 0.11032 2.66927 R5 3.09241 -0.00990 -0.11309 0.00000 -0.11357 2.97884 R6 2.10797 -0.00707 -0.03013 0.00000 -0.03013 2.07784 R7 2.59078 0.04514 0.06307 0.00000 0.06319 2.65397 R8 2.62754 0.12961 0.39097 0.00000 0.39067 3.01822 R9 2.10799 -0.00709 -0.03018 0.00000 -0.03018 2.07781 R10 2.59068 0.04512 0.06302 0.00000 0.06313 2.65381 R11 2.62916 0.12895 0.39072 0.00000 0.39043 3.01959 R12 2.38687 0.09439 0.08711 0.00000 0.08770 2.47457 R13 2.96026 -0.02114 -0.10213 0.00000 -0.10188 2.85838 R14 2.05681 -0.00132 -0.00286 0.00000 -0.00286 2.05396 R15 2.96039 -0.02116 -0.10212 0.00000 -0.10187 2.85852 R16 2.05682 -0.00133 -0.00287 0.00000 -0.00287 2.05395 R17 2.90848 0.00985 -0.00653 0.00000 -0.00642 2.90206 R18 2.06041 0.00381 0.00189 0.00000 0.00189 2.06230 R19 2.89771 0.01501 0.02127 0.00000 0.02160 2.91931 R20 2.02361 0.01630 0.04539 0.00000 0.04539 2.06900 R21 2.05035 0.00710 0.02269 0.00000 0.02269 2.07304 R22 2.90847 0.00986 -0.00656 0.00000 -0.00645 2.90202 R23 2.02361 0.01631 0.04541 0.00000 0.04541 2.06901 R24 2.05036 0.00709 0.02268 0.00000 0.02268 2.07305 R25 2.06042 0.00379 0.00184 0.00000 0.00184 2.06227 A1 1.87342 -0.00097 -0.01218 0.00000 -0.01222 1.86120 A2 1.95340 0.00182 -0.00650 0.00000 -0.00630 1.94710 A3 1.95331 0.00182 -0.00649 0.00000 -0.00629 1.94701 A4 1.87488 0.00814 0.02557 0.00000 0.02577 1.90065 A5 1.87486 0.00816 0.02558 0.00000 0.02578 1.90064 A6 1.92958 -0.01773 -0.02333 0.00000 -0.02375 1.90583 A7 2.00167 -0.00662 0.00703 0.00000 0.00819 2.00986 A8 1.78742 0.00633 0.04429 0.00000 0.04488 1.83230 A9 1.91364 -0.00451 -0.01409 0.00000 -0.01461 1.89903 A10 1.93723 -0.00729 0.02192 0.00000 0.02244 1.95968 A11 1.84939 0.00763 -0.05288 0.00000 -0.05256 1.79684 A12 1.97838 0.00403 -0.00852 0.00000 -0.00862 1.96976 A13 2.00184 -0.00664 0.00701 0.00000 0.00817 2.01000 A14 1.78761 0.00625 0.04423 0.00000 0.04483 1.83244 A15 1.91312 -0.00431 -0.01398 0.00000 -0.01451 1.89861 A16 1.93739 -0.00726 0.02195 0.00000 0.02248 1.95987 A17 1.84928 0.00755 -0.05290 0.00000 -0.05257 1.79671 A18 1.97849 0.00399 -0.00859 0.00000 -0.00869 1.96980 A19 1.94433 0.00287 -0.02828 0.00000 -0.02842 1.91591 A20 1.94425 0.00293 -0.02822 0.00000 -0.02836 1.91588 A21 2.00139 -0.00400 0.01203 0.00000 0.01221 2.01361 A22 2.14447 0.00581 -0.01439 0.00000 -0.01435 2.13012 A23 2.11355 -0.00125 -0.00247 0.00000 -0.00250 2.11105 A24 2.00140 -0.00403 0.01199 0.00000 0.01217 2.01357 A25 2.14440 0.00582 -0.01436 0.00000 -0.01432 2.13008 A26 2.11360 -0.00124 -0.00249 0.00000 -0.00252 2.11108 A27 1.80905 0.00925 0.01097 0.00000 0.01104 1.82009 A28 1.79592 0.00664 -0.02311 0.00000 -0.02277 1.77315 A29 1.80802 0.00253 -0.00577 0.00000 -0.00622 1.80180 A30 2.01280 -0.01213 -0.00037 0.00000 -0.00077 2.01203 A31 2.04001 -0.00352 -0.00703 0.00000 -0.00671 2.03329 A32 1.95828 0.00190 0.02033 0.00000 0.02043 1.97871 A33 1.91454 0.00610 0.00838 0.00000 0.00890 1.92343 A34 1.93417 -0.00158 -0.00811 0.00000 -0.00826 1.92591 A35 1.90485 -0.00351 -0.00165 0.00000 -0.00175 1.90311 A36 1.94525 -0.00155 -0.01315 0.00000 -0.01344 1.93181 A37 1.92322 -0.00160 0.00880 0.00000 0.00881 1.93203 A38 1.84039 0.00180 0.00563 0.00000 0.00569 1.84608 A39 1.91460 0.00613 0.00839 0.00000 0.00890 1.92350 A40 1.94516 -0.00158 -0.01312 0.00000 -0.01342 1.93175 A41 1.92327 -0.00159 0.00878 0.00000 0.00878 1.93206 A42 1.93419 -0.00157 -0.00812 0.00000 -0.00827 1.92592 A43 1.90484 -0.00355 -0.00163 0.00000 -0.00173 1.90310 A44 1.84036 0.00181 0.00562 0.00000 0.00568 1.84604 A45 1.80881 0.00933 0.01097 0.00000 0.01105 1.81986 A46 1.79580 0.00668 -0.02314 0.00000 -0.02280 1.77301 A47 1.80788 0.00244 -0.00569 0.00000 -0.00613 1.80174 A48 2.01287 -0.01217 -0.00035 0.00000 -0.00074 2.01213 A49 2.04018 -0.00351 -0.00710 0.00000 -0.00678 2.03340 A50 1.95841 0.00191 0.02032 0.00000 0.02042 1.97883 D1 -1.94865 0.00565 -0.01214 0.00000 -0.01202 -1.96067 D2 2.28237 0.00076 -0.00930 0.00000 -0.00943 2.27293 D3 0.24164 -0.00411 -0.04171 0.00000 -0.04210 0.19954 D4 1.94883 -0.00567 0.01212 0.00000 0.01200 1.96083 D5 -2.28225 -0.00078 0.00930 0.00000 0.00943 -2.27282 D6 -0.24151 0.00408 0.04169 0.00000 0.04209 -0.19943 D7 -0.00027 0.00001 -0.00002 0.00000 -0.00002 -0.00029 D8 2.10025 -0.00818 0.06447 0.00000 0.06427 2.16452 D9 -2.07753 -0.00216 0.07187 0.00000 0.07170 -2.00584 D10 -2.10037 0.00818 -0.06448 0.00000 -0.06428 -2.16465 D11 0.00014 -0.00002 0.00001 0.00000 0.00001 0.00015 D12 2.10555 0.00600 0.00742 0.00000 0.00743 2.11299 D13 2.07741 0.00216 -0.07197 0.00000 -0.07180 2.00561 D14 -2.10526 -0.00604 -0.00748 0.00000 -0.00750 -2.11277 D15 0.00014 -0.00002 -0.00008 0.00000 -0.00008 0.00006 D16 -0.14011 0.00036 0.02109 0.00000 0.02086 -0.11925 D17 -2.28435 0.00814 -0.03099 0.00000 -0.03085 -2.31521 D18 1.91991 0.00076 0.02715 0.00000 0.02658 1.94649 D19 0.99715 0.00164 -0.01307 0.00000 -0.01311 0.98404 D20 -1.10557 0.00853 -0.00736 0.00000 -0.00720 -1.11277 D21 3.13537 0.00290 -0.01873 0.00000 -0.01855 3.11682 D22 -3.11679 -0.00427 -0.04181 0.00000 -0.04218 3.12421 D23 1.06367 0.00261 -0.03610 0.00000 -0.03627 1.02740 D24 -0.97858 -0.00301 -0.04747 0.00000 -0.04762 -1.02619 D25 -0.98809 -0.00567 -0.05377 0.00000 -0.05422 -1.04231 D26 -3.09081 0.00122 -0.04806 0.00000 -0.04830 -3.13912 D27 1.15012 -0.00441 -0.05942 0.00000 -0.05965 1.09047 D28 0.13986 -0.00033 -0.02110 0.00000 -0.02087 0.11899 D29 2.28450 -0.00817 0.03099 0.00000 0.03085 2.31534 D30 -1.91972 -0.00090 -0.02720 0.00000 -0.02664 -1.94636 D31 -0.99735 -0.00163 0.01317 0.00000 0.01321 -0.98414 D32 1.10531 -0.00851 0.00748 0.00000 0.00732 1.11262 D33 -3.13559 -0.00289 0.01886 0.00000 0.01868 -3.11691 D34 3.11677 0.00425 0.04185 0.00000 0.04221 -3.12421 D35 -1.06376 -0.00263 0.03616 0.00000 0.03632 -1.02744 D36 0.97853 0.00299 0.04754 0.00000 0.04769 1.02621 D37 0.98787 0.00569 0.05382 0.00000 0.05427 1.04214 D38 3.09053 -0.00119 0.04813 0.00000 0.04837 3.13891 D39 -1.15036 0.00443 0.05951 0.00000 0.05974 -1.09062 D40 -0.00009 0.00002 -0.00008 0.00000 -0.00008 -0.00017 D41 -2.91098 -0.00236 0.02147 0.00000 0.02126 -2.88972 D42 2.91087 0.00239 -0.02150 0.00000 -0.02129 2.88958 D43 -0.00003 0.00002 0.00006 0.00000 0.00006 0.00002 D44 1.05648 0.00143 0.00327 0.00000 0.00385 1.06034 D45 -0.89207 -0.00674 0.02445 0.00000 0.02474 -0.86733 D46 3.03230 0.00883 0.00001 0.00000 0.00029 3.03260 D47 -1.85896 -0.00194 0.02629 0.00000 0.02656 -1.83240 D48 2.47568 -0.01011 0.04747 0.00000 0.04745 2.52312 D49 0.11686 0.00546 0.02303 0.00000 0.02300 0.13986 D50 -1.05656 -0.00135 -0.00317 0.00000 -0.00375 -1.06031 D51 0.89224 0.00673 -0.02433 0.00000 -0.02462 0.86762 D52 -3.03262 -0.00881 0.00017 0.00000 -0.00012 -3.03275 D53 1.85881 0.00201 -0.02632 0.00000 -0.02659 1.83223 D54 -2.47557 0.01009 -0.04748 0.00000 -0.04745 -2.52303 D55 -0.11725 -0.00544 -0.02298 0.00000 -0.02296 -0.14021 D56 1.10638 -0.00108 0.02424 0.00000 0.02450 1.13088 D57 -3.02155 0.00010 0.00786 0.00000 0.00799 -3.01356 D58 -1.00228 -0.00068 0.00913 0.00000 0.00918 -0.99310 D59 -0.85013 -0.01077 0.02518 0.00000 0.02535 -0.82478 D60 1.30511 -0.00959 0.00880 0.00000 0.00884 1.31396 D61 -2.95879 -0.01037 0.01007 0.00000 0.01003 -2.94876 D62 3.03887 0.00606 0.01300 0.00000 0.01321 3.05208 D63 -1.08907 0.00724 -0.00339 0.00000 -0.00329 -1.09236 D64 0.93021 0.00646 -0.00212 0.00000 -0.00211 0.92810 D65 0.00008 -0.00002 0.00001 0.00000 0.00001 0.00009 D66 2.14881 0.00120 -0.01341 0.00000 -0.01344 2.13537 D67 -2.09749 0.00148 -0.00912 0.00000 -0.00920 -2.10670 D68 -2.14865 -0.00123 0.01343 0.00000 0.01347 -2.13518 D69 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D70 2.03697 0.00028 0.00431 0.00000 0.00425 2.04122 D71 2.09760 -0.00151 0.00913 0.00000 0.00922 2.10681 D72 -2.03686 -0.00029 -0.00429 0.00000 -0.00424 -2.04109 D73 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 D74 -1.10618 0.00099 -0.02430 0.00000 -0.02455 -1.13073 D75 0.85001 0.01078 -0.02524 0.00000 -0.02541 0.82461 D76 -3.03849 -0.00608 -0.01312 0.00000 -0.01334 -3.05183 D77 3.02181 -0.00018 -0.00794 0.00000 -0.00807 3.01374 D78 -1.30518 0.00961 -0.00888 0.00000 -0.00893 -1.31410 D79 1.08950 -0.00725 0.00323 0.00000 0.00314 1.09264 D80 1.00258 0.00061 -0.00920 0.00000 -0.00925 0.99332 D81 2.95877 0.01040 -0.01014 0.00000 -0.01011 2.94866 D82 -0.92973 -0.00646 0.00197 0.00000 0.00196 -0.92778 Item Value Threshold Converged? Maximum Force 0.129611 0.000450 NO RMS Force 0.018873 0.000300 NO Maximum Displacement 0.326284 0.001800 NO RMS Displacement 0.076878 0.001200 NO Predicted change in Energy=-3.724047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585761 0.653297 -0.060636 2 6 0 -2.512231 1.442210 -1.048596 3 6 0 -2.512282 -0.134124 -1.049524 4 1 0 -0.484421 0.652652 1.040376 5 1 0 -2.702733 1.910203 -2.025169 6 1 0 -2.703080 -0.601085 -2.026513 7 1 0 0.438711 0.653394 -0.472424 8 8 0 -1.263144 1.804949 -0.518879 9 8 0 -1.263422 -0.497736 -0.520095 10 6 0 -3.517035 -0.001660 1.187814 11 6 0 -3.516703 1.307826 1.188420 12 6 0 -3.735905 1.956602 -0.160352 13 6 0 -4.938398 1.426913 -0.955229 14 6 0 -4.938846 -0.117918 -0.955917 15 6 0 -3.736775 -0.649094 -0.161437 16 1 0 -3.147242 -0.578867 2.031290 17 1 0 -3.146591 1.884024 2.032439 18 1 0 -3.634760 3.042483 -0.200567 19 1 0 -5.872588 1.813725 -0.535225 20 1 0 -5.873328 -0.504503 -0.536338 21 1 0 -3.636063 -1.734955 -0.202776 22 1 0 -4.888967 1.815063 -1.980078 23 1 0 -4.889608 -0.505216 -1.981101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304286 0.000000 3 C 2.304216 1.576334 0.000000 4 H 1.105666 3.016491 3.016441 0.000000 5 H 3.149726 1.099547 2.273198 3.987469 0.000000 6 H 3.149791 2.273279 1.099530 3.987494 2.511289 7 H 1.104134 3.108418 3.108309 1.772212 3.722802 8 O 1.412493 1.404421 2.366840 2.089372 2.086241 9 O 1.412517 2.366903 1.404336 2.089331 3.183557 10 C 3.252685 2.845333 2.456166 3.105899 3.826430 11 C 3.252534 2.455863 2.845430 3.105786 3.369357 12 C 3.410566 1.597171 2.580507 3.703267 2.132402 13 C 4.510458 2.428011 2.886480 4.941643 2.525181 14 C 4.510615 2.886355 2.428423 4.941747 3.202621 15 C 3.411052 2.580719 1.597897 3.703607 3.330577 16 H 3.529245 3.738139 3.176851 3.096638 4.779949 17 H 3.528952 3.176537 3.738149 3.096387 4.081896 18 H 3.876105 2.130751 3.474409 4.144378 2.340920 19 H 5.433449 3.419587 3.917943 5.732622 3.503887 20 H 5.433706 3.917789 3.420113 5.732832 4.254421 21 H 3.876635 3.474592 2.131320 4.144749 4.180838 22 H 4.852993 2.579835 3.211525 5.465744 2.188768 23 H 4.853189 3.211535 2.580160 5.465863 3.258622 6 7 8 9 10 6 H 0.000000 7 H 3.722869 0.000000 8 O 3.183610 2.055371 0.000000 9 O 2.086286 2.055390 2.302686 0.000000 10 C 3.369530 4.339747 3.355094 2.870856 0.000000 11 C 3.826450 4.339584 2.870633 3.355049 1.309486 12 C 3.330323 4.384423 2.503215 3.502337 2.387519 13 C 3.202667 5.453873 3.720323 4.171219 2.941722 14 C 2.525525 5.454063 4.171235 3.720611 2.575004 15 C 2.132918 4.384959 3.502705 2.503801 1.512592 16 H 4.082100 4.543799 3.966833 3.172526 1.086907 17 H 4.779912 4.543476 3.172199 3.966678 2.099149 18 H 4.180634 4.730203 2.693952 4.272996 3.347875 19 H 4.254531 6.417383 4.609481 5.156306 3.437021 20 H 3.504344 6.417682 5.156323 4.609940 2.962714 21 H 2.341396 4.730825 4.273358 2.694592 2.225358 22 H 3.258532 5.657441 3.909193 4.541494 3.901053 23 H 2.189100 5.657691 4.541607 3.909453 3.489921 11 12 13 14 15 11 C 0.000000 12 C 1.512663 0.000000 13 C 2.575001 1.535705 0.000000 14 C 2.941669 2.526584 1.544831 0.000000 15 C 2.387484 2.605697 2.526621 1.535683 0.000000 16 H 2.099176 3.402708 4.018792 3.513648 2.271680 17 H 1.086902 2.271760 3.513643 4.018734 3.402660 18 H 2.225367 1.091322 2.208858 3.501332 3.693194 19 H 2.962614 2.174019 1.094869 2.186344 3.281294 20 H 3.437006 3.281308 2.186306 1.094875 2.174010 21 H 3.347863 3.693151 3.501382 2.208908 1.091305 22 H 3.489954 2.158931 1.097004 2.188106 3.272166 23 H 3.901007 3.272111 2.188131 1.097008 2.158913 16 17 18 19 20 16 H 0.000000 17 H 2.462891 0.000000 18 H 4.281709 2.562548 0.000000 19 H 4.442860 3.745518 2.574824 0.000000 20 H 3.745636 4.442834 4.207736 2.318228 0.000000 21 H 2.562525 4.281679 4.777439 4.207814 2.575002 22 H 4.985537 4.375033 2.499250 1.747888 2.904090 23 H 4.374991 4.985487 4.163066 2.904186 1.747869 21 22 23 21 H 0.000000 22 H 4.163076 0.000000 23 H 2.499215 2.320280 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359747 -0.000063 0.120071 2 6 0 0.382578 0.788249 -0.762597 3 6 0 0.382723 -0.788084 -0.762998 4 1 0 2.520440 -0.000320 1.213998 5 1 0 0.139507 1.255885 -1.727603 6 1 0 0.139480 -1.255404 -1.728094 7 1 0 3.360468 0.000036 -0.346479 8 8 0 1.658410 1.151341 -0.301277 9 8 0 1.658426 -1.151345 -0.301713 10 6 0 -0.499673 -0.655000 1.525324 11 6 0 -0.499514 0.654486 1.525478 12 6 0 -0.791386 1.302775 0.190308 13 6 0 -2.034996 0.772650 -0.538248 14 6 0 -2.035239 -0.772182 -0.538398 15 6 0 -0.791906 -1.302922 0.190135 16 1 0 -0.084747 -1.231870 2.347775 17 1 0 -0.084419 1.231022 2.348071 18 1 0 -0.692732 2.388655 0.144326 19 1 0 -2.945183 1.159475 -0.068500 20 1 0 -2.945620 -1.158753 -0.068804 21 1 0 -0.693406 -2.388783 0.143774 22 1 0 -2.041081 1.160459 -1.564398 23 1 0 -2.041415 -1.159821 -1.564617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0216454 1.1816636 1.0768007 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8809122318 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= 225 RedAO= T EigKep= 8.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.000017 -0.019214 -0.000002 Ang= -2.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999418 0.000028 0.034099 0.000007 Ang= 3.91 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.585038457 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0091 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 0.013792727 -0.000000217 -0.000744550 2 6 -0.020569933 -0.009475449 0.005759531 3 6 -0.020784883 0.009420466 0.005905588 4 1 -0.007054333 0.000004608 -0.002241671 5 1 0.012012946 -0.004623783 -0.003018705 6 1 0.012013859 0.004616560 -0.003014625 7 1 -0.002776797 0.000000633 -0.001546852 8 8 0.005312953 0.000394370 -0.000686101 9 8 0.005307868 -0.000395956 -0.000693881 10 6 -0.002346265 -0.040227768 -0.003405404 11 6 -0.002311768 0.040229861 -0.003375219 12 6 0.028404410 -0.009574224 -0.012766601 13 6 -0.011830816 0.005868628 0.006527022 14 6 -0.011836766 -0.005877597 0.006517967 15 6 0.028583253 0.009640336 -0.012885435 16 1 -0.005693789 -0.002239675 0.000503747 17 1 -0.005691640 0.002248361 0.000503720 18 1 -0.007605118 0.001862406 0.007886945 19 1 -0.000044307 -0.000661848 0.000746462 20 1 -0.000042400 0.000657730 0.000747308 21 1 -0.007602846 -0.001870401 0.007879898 22 1 0.000380501 0.000416053 0.000700066 23 1 0.000383144 -0.000413094 0.000700788 ------------------------------------------------------------------- Cartesian Forces: Max 0.040229861 RMS 0.010722211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030778004 RMS 0.004094790 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00588 0.01111 0.01290 0.02154 Eigenvalues --- 0.02181 0.02402 0.02526 0.03301 0.03811 Eigenvalues --- 0.04051 0.04170 0.04888 0.04977 0.05236 Eigenvalues --- 0.05295 0.06005 0.06125 0.06429 0.06713 Eigenvalues --- 0.06910 0.07161 0.07968 0.07990 0.08045 Eigenvalues --- 0.08070 0.09040 0.09569 0.10497 0.10864 Eigenvalues --- 0.11801 0.11895 0.12217 0.12546 0.12662 Eigenvalues --- 0.15007 0.15449 0.17172 0.19353 0.19526 Eigenvalues --- 0.23927 0.25767 0.28521 0.31014 0.32464 Eigenvalues --- 0.32624 0.33060 0.33118 0.33961 0.34565 Eigenvalues --- 0.34902 0.34964 0.35246 0.35278 0.35608 Eigenvalues --- 0.36648 0.36824 0.37240 0.40762 0.41380 Eigenvalues --- 0.42011 0.43912 1.12966 RFO step: Lambda=-2.09631408D-02 EMin= 2.41641802D-04 Quartic linear search produced a step of -0.01607. Iteration 1 RMS(Cart)= 0.06988317 RMS(Int)= 0.00678284 Iteration 2 RMS(Cart)= 0.00760848 RMS(Int)= 0.00282003 Iteration 3 RMS(Cart)= 0.00004093 RMS(Int)= 0.00281986 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00281986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08941 -0.00288 0.00006 0.02429 0.02435 2.11376 R2 2.08651 -0.00200 0.00002 0.01630 0.01632 2.10284 R3 2.66923 -0.00040 0.00118 0.08885 0.08887 2.75810 R4 2.66927 -0.00039 0.00118 0.08888 0.08890 2.75817 R5 2.97884 -0.00688 -0.00119 0.11009 0.10735 3.08619 R6 2.07784 -0.00137 -0.00032 -0.00779 -0.00811 2.06974 R7 2.65397 0.00566 0.00067 0.08044 0.08147 2.73544 R8 3.01822 0.00106 0.00416 -0.23632 -0.23310 2.78511 R9 2.07781 -0.00137 -0.00032 -0.00784 -0.00816 2.06965 R10 2.65381 0.00567 0.00067 0.08036 0.08139 2.73520 R11 3.01959 0.00088 0.00416 -0.23753 -0.23432 2.78527 R12 2.47457 0.03078 0.00092 0.01991 0.02344 2.49801 R13 2.85838 -0.00874 -0.00109 0.03707 0.03705 2.89543 R14 2.05396 -0.00036 -0.00003 -0.00255 -0.00258 2.05138 R15 2.85852 -0.00876 -0.00109 0.03711 0.03707 2.89559 R16 2.05395 -0.00035 -0.00003 -0.00257 -0.00260 2.05135 R17 2.90206 0.00415 -0.00007 0.02018 0.02023 2.92229 R18 2.06230 0.00086 0.00002 0.00752 0.00754 2.06984 R19 2.91931 0.00354 0.00022 0.01317 0.01376 2.93306 R20 2.06900 0.00009 0.00048 0.04553 0.04601 2.11501 R21 2.07304 -0.00049 0.00024 0.02390 0.02415 2.09718 R22 2.90202 0.00415 -0.00007 0.02016 0.02022 2.92224 R23 2.06901 0.00009 0.00048 0.04553 0.04602 2.11503 R24 2.07305 -0.00049 0.00024 0.02391 0.02415 2.09719 R25 2.06227 0.00086 0.00002 0.00745 0.00747 2.06974 A1 1.86120 0.00455 -0.00013 -0.08867 -0.08861 1.77259 A2 1.94710 -0.00126 -0.00007 0.01920 0.01882 1.96592 A3 1.94701 -0.00126 -0.00007 0.01921 0.01884 1.96585 A4 1.90065 -0.00002 0.00027 0.03686 0.03788 1.93852 A5 1.90064 -0.00001 0.00027 0.03688 0.03790 1.93854 A6 1.90583 -0.00180 -0.00024 -0.02267 -0.02359 1.88224 A7 2.00986 -0.00428 0.00006 -0.16785 -0.16772 1.84214 A8 1.83230 0.00011 0.00046 -0.00812 -0.00799 1.82431 A9 1.89903 0.00230 -0.00014 -0.00459 -0.00610 1.89292 A10 1.95968 -0.00320 0.00022 -0.02591 -0.04120 1.91848 A11 1.79684 0.00522 -0.00057 0.12857 0.12732 1.92416 A12 1.96976 -0.00007 -0.00009 0.08072 0.07834 2.04811 A13 2.01000 -0.00428 0.00006 -0.16811 -0.16799 1.84201 A14 1.83244 0.00009 0.00046 -0.00821 -0.00810 1.82434 A15 1.89861 0.00236 -0.00014 -0.00439 -0.00590 1.89271 A16 1.95987 -0.00319 0.00022 -0.02588 -0.04123 1.91864 A17 1.79671 0.00520 -0.00057 0.12875 0.12753 1.92424 A18 1.96980 -0.00008 -0.00009 0.08071 0.07833 2.04813 A19 1.91591 0.00070 -0.00030 0.01719 0.01765 1.93356 A20 1.91588 0.00071 -0.00030 0.01727 0.01774 1.93362 A21 2.01361 -0.00314 0.00012 -0.02320 -0.02470 1.98890 A22 2.13012 0.00315 -0.00015 0.02053 0.02134 2.15146 A23 2.11105 0.00012 -0.00003 0.00010 0.00081 2.11186 A24 2.01357 -0.00314 0.00012 -0.02323 -0.02474 1.98883 A25 2.13008 0.00315 -0.00015 0.02052 0.02134 2.15141 A26 2.11108 0.00012 -0.00003 0.00011 0.00083 2.11191 A27 1.82009 0.00186 0.00012 0.07333 0.07587 1.89596 A28 1.77315 0.00407 -0.00025 0.06711 0.07048 1.84363 A29 1.80180 0.00449 -0.00005 0.05684 0.05723 1.85904 A30 2.01203 -0.00365 0.00000 -0.07207 -0.08035 1.93168 A31 2.03329 -0.00304 -0.00008 -0.04647 -0.05297 1.98033 A32 1.97871 -0.00085 0.00021 -0.02519 -0.03286 1.94585 A33 1.92343 0.00012 0.00008 -0.01753 -0.01868 1.90475 A34 1.92591 -0.00004 -0.00008 0.01878 0.01916 1.94507 A35 1.90311 -0.00041 -0.00002 -0.02143 -0.02116 1.88195 A36 1.93181 0.00177 -0.00013 0.00031 -0.00006 1.93175 A37 1.93203 -0.00174 0.00009 0.00763 0.00831 1.94033 A38 1.84608 0.00028 0.00006 0.01336 0.01331 1.85939 A39 1.92350 0.00012 0.00008 -0.01747 -0.01862 1.90488 A40 1.93175 0.00176 -0.00013 0.00028 -0.00009 1.93165 A41 1.93206 -0.00174 0.00009 0.00764 0.00832 1.94037 A42 1.92592 -0.00004 -0.00008 0.01879 0.01917 1.94508 A43 1.90310 -0.00042 -0.00002 -0.02145 -0.02118 1.88193 A44 1.84604 0.00028 0.00006 0.01333 0.01328 1.85932 A45 1.81986 0.00188 0.00012 0.07357 0.07610 1.89596 A46 1.77301 0.00409 -0.00025 0.06721 0.07059 1.84359 A47 1.80174 0.00447 -0.00005 0.05675 0.05715 1.85890 A48 2.01213 -0.00366 0.00000 -0.07209 -0.08038 1.93175 A49 2.03340 -0.00303 -0.00008 -0.04655 -0.05307 1.98033 A50 1.97883 -0.00085 0.00021 -0.02520 -0.03288 1.94594 D1 -1.96067 0.00450 -0.00013 -0.00211 -0.00249 -1.96316 D2 2.27293 -0.00033 -0.00010 0.07237 0.07198 2.34491 D3 0.19954 0.00075 -0.00044 0.01942 0.01744 0.21697 D4 1.96083 -0.00450 0.00013 0.00202 0.00240 1.96323 D5 -2.27282 0.00032 0.00010 -0.07244 -0.07205 -2.34487 D6 -0.19943 -0.00075 0.00044 -0.01951 -0.01752 -0.21695 D7 -0.00029 0.00001 0.00000 0.00022 0.00019 -0.00010 D8 2.16452 -0.00674 0.00069 -0.14664 -0.14095 2.02357 D9 -2.00584 -0.00557 0.00077 -0.05856 -0.05600 -2.06183 D10 -2.16465 0.00674 -0.00069 0.14674 0.14104 -2.02361 D11 0.00015 -0.00001 0.00000 -0.00011 -0.00010 0.00005 D12 2.11299 0.00117 0.00008 0.08797 0.08485 2.19784 D13 2.00561 0.00557 -0.00077 0.05869 0.05611 2.06172 D14 -2.11277 -0.00118 -0.00008 -0.08816 -0.08503 -2.19780 D15 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D16 -0.11925 -0.00059 0.00023 -0.01308 -0.01212 -0.13137 D17 -2.31521 0.00667 -0.00033 0.21842 0.21415 -2.10106 D18 1.94649 0.00222 0.00030 0.01923 0.01906 1.96555 D19 0.98404 0.00140 -0.00014 -0.01257 -0.01266 0.97137 D20 -1.11277 0.00302 -0.00008 0.01082 0.01124 -1.10153 D21 3.11682 0.00083 -0.00020 -0.00701 -0.00630 3.11051 D22 3.12421 0.00042 -0.00044 -0.13945 -0.14388 2.98033 D23 1.02740 0.00204 -0.00038 -0.11606 -0.11998 0.90743 D24 -1.02619 -0.00014 -0.00050 -0.13389 -0.13752 -1.16371 D25 -1.04231 -0.00016 -0.00056 -0.04692 -0.04673 -1.08904 D26 -3.13912 0.00146 -0.00051 -0.02354 -0.02283 3.12124 D27 1.09047 -0.00073 -0.00063 -0.04136 -0.04037 1.05010 D28 0.11899 0.00061 -0.00023 0.01326 0.01229 0.13128 D29 2.31534 -0.00668 0.00033 -0.21870 -0.21444 2.10091 D30 -1.94636 -0.00226 -0.00030 -0.01923 -0.01905 -1.96541 D31 -0.98414 -0.00139 0.00014 0.01263 0.01271 -0.97143 D32 1.11262 -0.00301 0.00008 -0.01068 -0.01109 1.10154 D33 -3.11691 -0.00083 0.00020 0.00713 0.00642 -3.11049 D34 -3.12421 -0.00043 0.00044 0.13964 0.14405 -2.98015 D35 -1.02744 -0.00205 0.00038 0.11633 0.12025 -0.90718 D36 1.02621 0.00014 0.00050 0.13414 0.13776 1.16398 D37 1.04214 0.00017 0.00056 0.04696 0.04675 1.08889 D38 3.13891 -0.00145 0.00051 0.02364 0.02295 -3.12133 D39 -1.09062 0.00073 0.00063 0.04145 0.04045 -1.05017 D40 -0.00017 0.00001 0.00000 0.00002 0.00002 -0.00015 D41 -2.88972 -0.00049 0.00023 0.01171 0.01137 -2.87835 D42 2.88958 0.00051 -0.00023 -0.01156 -0.01123 2.87835 D43 0.00002 0.00000 0.00000 0.00012 0.00012 0.00015 D44 1.06034 -0.00241 0.00003 -0.03176 -0.03068 1.02965 D45 -0.86733 -0.00677 0.00026 -0.12376 -0.11961 -0.98694 D46 3.03260 0.00279 0.00000 0.06252 0.06079 3.09338 D47 -1.83240 -0.00339 0.00027 -0.02357 -0.02306 -1.85546 D48 2.52312 -0.00775 0.00050 -0.11557 -0.11198 2.41114 D49 0.13986 0.00181 0.00025 0.07070 0.06841 0.20827 D50 -1.06031 0.00243 -0.00002 0.03202 0.03093 -1.02937 D51 0.86762 0.00677 -0.00025 0.12374 0.11960 0.98722 D52 -3.03275 -0.00278 0.00001 -0.06225 -0.06053 -3.09328 D53 1.83223 0.00340 -0.00028 0.02373 0.02321 1.85543 D54 -2.52303 0.00775 -0.00050 0.11545 0.11187 -2.41115 D55 -0.14021 -0.00181 -0.00024 -0.07054 -0.06826 -0.20847 D56 1.13088 -0.00476 0.00025 -0.02186 -0.02130 1.10958 D57 -3.01356 -0.00249 0.00008 -0.02065 -0.02130 -3.03486 D58 -0.99310 -0.00241 0.00010 -0.00638 -0.00698 -1.00008 D59 -0.82478 -0.00787 0.00026 -0.11845 -0.11463 -0.93941 D60 1.31396 -0.00559 0.00009 -0.11725 -0.11463 1.19933 D61 -2.94876 -0.00552 0.00011 -0.10298 -0.10032 -3.04908 D62 3.05208 0.00228 0.00013 0.07008 0.06991 3.12199 D63 -1.09236 0.00455 -0.00004 0.07128 0.06991 -1.02246 D64 0.92810 0.00463 -0.00002 0.08555 0.08422 1.01232 D65 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 D66 2.13537 0.00121 -0.00014 0.01204 0.01145 2.14682 D67 -2.10670 0.00157 -0.00010 0.03336 0.03307 -2.07363 D68 -2.13518 -0.00122 0.00014 -0.01204 -0.01146 -2.14664 D69 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D70 2.04122 0.00036 0.00005 0.02133 0.02163 2.06285 D71 2.10681 -0.00158 0.00010 -0.03341 -0.03312 2.07369 D72 -2.04109 -0.00036 -0.00005 -0.02136 -0.02166 -2.06275 D73 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D74 -1.13073 0.00474 -0.00025 0.02154 0.02098 -1.10975 D75 0.82461 0.00787 -0.00027 0.11848 0.11465 0.93926 D76 -3.05183 -0.00228 -0.00014 -0.07035 -0.07018 -3.12201 D77 3.01374 0.00247 -0.00008 0.02033 0.02098 3.03472 D78 -1.31410 0.00560 -0.00009 0.11728 0.11465 -1.19945 D79 1.09264 -0.00455 0.00004 -0.07156 -0.07018 1.02246 D80 0.99332 0.00239 -0.00010 0.00610 0.00670 1.00003 D81 2.94866 0.00552 -0.00011 0.10304 0.10037 3.04904 D82 -0.92778 -0.00463 0.00002 -0.08579 -0.08446 -1.01224 Item Value Threshold Converged? Maximum Force 0.030778 0.000450 NO RMS Force 0.004095 0.000300 NO Maximum Displacement 0.354427 0.001800 NO RMS Displacement 0.068473 0.001200 NO Predicted change in Energy=-1.829671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484382 0.653163 -0.099126 2 6 0 -2.543279 1.470539 -1.003448 3 6 0 -2.543533 -0.162603 -1.004278 4 1 0 -0.296866 0.652535 1.003596 5 1 0 -2.667747 1.764654 -2.051109 6 1 0 -2.668191 -0.455460 -2.052220 7 1 0 0.552993 0.653156 -0.501761 8 8 0 -1.219599 1.833148 -0.543306 9 8 0 -1.220115 -0.526108 -0.544480 10 6 0 -3.597265 -0.007769 1.193127 11 6 0 -3.597092 1.314120 1.193808 12 6 0 -3.689646 1.936899 -0.203141 13 6 0 -4.948839 1.430567 -0.944384 14 6 0 -4.949081 -0.121544 -0.945128 15 6 0 -3.690177 -0.629154 -0.204327 16 1 0 -3.303716 -0.603756 2.051632 17 1 0 -3.303254 1.909092 2.052896 18 1 0 -3.640501 3.031094 -0.196973 19 1 0 -5.885651 1.825757 -0.476567 20 1 0 -5.886109 -0.516794 -0.477772 21 1 0 -3.641420 -1.723316 -0.199204 22 1 0 -4.918664 1.831893 -1.978618 23 1 0 -4.919037 -0.521931 -1.979736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.392689 0.000000 3 C 2.392671 1.633142 0.000000 4 H 1.118551 3.121494 3.121461 0.000000 5 H 3.132528 1.095258 2.196725 4.023569 0.000000 6 H 3.132514 2.196587 1.095211 4.023536 2.220114 7 H 1.112772 3.241405 3.241367 1.728688 3.742870 8 O 1.459522 1.447531 2.438917 2.153645 2.091720 9 O 1.459563 2.438856 1.447406 2.153632 3.100510 10 C 3.434646 2.849776 2.441908 3.371136 3.811896 11 C 3.434750 2.441909 2.849961 3.371256 3.405312 12 C 3.454348 1.473818 2.522560 3.823188 2.118710 13 C 4.609794 2.406617 2.885702 5.103020 2.557311 14 C 4.609710 2.885482 2.406625 5.102923 3.159971 15 C 3.454349 2.522436 1.473902 3.823136 3.191596 16 H 3.762213 3.770209 3.179793 3.423126 4.779781 17 H 3.762259 3.179800 3.770333 3.423206 4.155429 18 H 3.952874 2.071141 3.471999 4.275371 2.447027 19 H 5.539959 3.402239 3.924514 5.899309 3.582991 20 H 5.539930 3.924326 3.402275 5.899272 4.247146 21 H 3.952791 3.471805 2.071068 4.275212 4.067373 22 H 4.958302 2.593065 3.250939 5.625434 2.253087 23 H 4.958196 3.250739 2.593001 5.625309 3.209653 6 7 8 9 10 6 H 0.000000 7 H 3.742857 0.000000 8 O 3.100478 2.129834 0.000000 9 O 2.091696 2.129883 2.359257 0.000000 10 C 3.405273 4.531458 3.472387 2.989782 0.000000 11 C 3.811950 4.531560 2.989887 3.472478 1.321889 12 C 3.191527 4.442653 2.495518 3.504498 2.395795 13 C 3.160024 5.574087 3.772289 4.229880 2.909384 14 C 2.557266 5.574006 4.229812 3.772184 2.532288 15 C 2.118805 4.442666 3.504511 2.495502 1.532198 16 H 4.155416 4.793104 4.125014 3.329748 1.085542 17 H 4.779789 4.793151 3.329812 4.125049 2.121320 18 H 4.067355 4.830412 2.723193 4.316563 3.341995 19 H 4.247197 6.544598 4.666535 5.225238 3.374375 20 H 3.582966 6.544569 5.225211 4.666480 2.879203 21 H 2.447100 4.830347 4.316486 2.723093 2.209895 22 H 3.209678 5.788744 3.967770 4.614779 3.897489 23 H 2.252994 5.788640 4.614712 3.967619 3.475414 11 12 13 14 15 11 C 0.000000 12 C 1.532282 0.000000 13 C 2.532320 1.546409 0.000000 14 C 2.909304 2.524660 1.552110 0.000000 15 C 2.395780 2.566054 2.524750 1.546381 0.000000 16 H 2.121362 3.418753 3.977563 3.452583 2.288962 17 H 1.085525 2.289055 3.452625 3.977483 3.418692 18 H 2.210012 1.095315 2.198195 3.494458 3.660592 19 H 2.879136 2.215751 1.119216 2.211039 3.304665 20 H 3.374317 3.304615 2.210976 1.119226 2.215742 21 H 3.341925 3.660535 3.494512 2.198193 1.095259 22 H 3.475475 2.161904 1.109781 2.210191 3.273232 23 H 3.897435 3.273154 2.210224 1.109787 2.161867 16 17 18 19 20 16 H 0.000000 17 H 2.512848 0.000000 18 H 4.287397 2.536638 0.000000 19 H 4.354390 3.615785 2.563535 0.000000 20 H 3.615826 4.354347 4.208219 2.342551 0.000000 21 H 2.536479 4.287271 4.754410 4.208256 2.563576 22 H 4.978289 4.343802 2.499208 1.786410 2.950393 23 H 4.343718 4.978227 4.175750 2.950508 1.786379 21 22 23 21 H 0.000000 22 H 4.175785 0.000000 23 H 2.499185 2.353825 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451618 0.000065 0.147547 2 6 0 0.369031 0.816523 -0.701680 3 6 0 0.369151 -0.816619 -0.701707 4 1 0 2.668615 0.000024 1.244849 5 1 0 0.216465 1.110092 -1.745774 6 1 0 0.216529 -1.110022 -1.745789 7 1 0 3.477832 0.000096 -0.282740 8 8 0 1.704478 1.179662 -0.277348 9 8 0 1.704501 -1.179595 -0.277358 10 6 0 -0.625362 -0.660940 1.523068 11 6 0 -0.625490 0.660949 1.523099 12 6 0 -0.755593 1.283017 0.128828 13 6 0 -2.034073 0.776030 -0.578161 14 6 0 -2.033958 -0.776080 -0.578142 15 6 0 -0.755535 -1.283037 0.128909 16 1 0 -0.308770 -1.256435 2.373690 17 1 0 -0.308882 1.256412 2.373715 18 1 0 -0.706564 2.377225 0.133144 19 1 0 -2.958108 1.171237 -0.085603 20 1 0 -2.958032 -1.171314 -0.085652 21 1 0 -0.706393 -2.377185 0.133257 22 1 0 -2.031717 1.176853 -1.613028 23 1 0 -2.031551 -1.176972 -1.612988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179866 1.1480401 1.0421737 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.1427035380 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= 225 RedAO= T EigKep= 8.85D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000082 0.013829 -0.000040 Ang= 1.58 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=329173426. 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) = -500.578462176 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 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 -0.014231174 0.000004124 -0.006386113 2 6 0.040008094 -0.052007599 -0.018624066 3 6 0.039946510 0.052069302 -0.018515668 4 1 -0.017368836 0.000008576 -0.007325017 5 1 0.005862151 0.008592297 0.000057619 6 1 0.005856864 -0.008619432 0.000024549 7 1 -0.013214002 0.000005410 -0.010799523 8 8 0.000883395 -0.019199274 0.006983652 9 8 0.000938515 0.019173324 0.007009823 10 6 0.008045815 -0.019799689 -0.008834683 11 6 0.008073696 0.019804411 -0.008855251 12 6 -0.016760208 0.020128578 0.026032369 13 6 -0.014740714 0.008184002 -0.002492982 14 6 -0.014790714 -0.008191898 -0.002504148 15 6 -0.016711573 -0.020119916 0.025951627 16 1 -0.006563825 -0.001753737 0.001292266 17 1 -0.006565048 0.001766900 0.001300959 18 1 -0.006661893 0.000917181 0.005479790 19 1 0.014830495 -0.004204528 -0.004845490 20 1 0.014837325 0.004198576 -0.004839832 21 1 -0.006676968 -0.000957139 0.005480676 22 1 -0.002500324 -0.003711254 0.007202864 23 1 -0.002497582 0.003711781 0.007206579 ------------------------------------------------------------------- Cartesian Forces: Max 0.052069302 RMS 0.015478735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038697766 RMS 0.007601717 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 6.58D-03 DEPred=-1.83D-02 R=-3.59D-01 Trust test=-3.59D-01 RLast= 8.94D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60141. Iteration 1 RMS(Cart)= 0.04163282 RMS(Int)= 0.00186544 Iteration 2 RMS(Cart)= 0.00190279 RMS(Int)= 0.00067513 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00067513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11376 -0.01013 -0.01464 0.00000 -0.01464 2.09911 R2 2.10284 -0.00841 -0.00982 0.00000 -0.00982 2.09302 R3 2.75810 -0.02985 -0.05345 0.00000 -0.05312 2.70498 R4 2.75817 -0.02986 -0.05347 0.00000 -0.05314 2.70504 R5 3.08619 -0.02267 -0.06456 0.00000 -0.06428 3.02192 R6 2.06974 0.00159 0.00487 0.00000 0.00487 2.07461 R7 2.73544 -0.02156 -0.04899 0.00000 -0.04910 2.68634 R8 2.78511 0.03870 0.14019 0.00000 0.14041 2.92552 R9 2.06965 0.00161 0.00491 0.00000 0.00491 2.07456 R10 2.73520 -0.02151 -0.04895 0.00000 -0.04905 2.68615 R11 2.78527 0.03867 0.14092 0.00000 0.14114 2.92641 R12 2.49801 0.01711 -0.01410 0.00000 -0.01473 2.48328 R13 2.89543 -0.00858 -0.02228 0.00000 -0.02255 2.87289 R14 2.05138 0.00021 0.00155 0.00000 0.00155 2.05293 R15 2.89559 -0.00861 -0.02230 0.00000 -0.02256 2.87303 R16 2.05135 0.00022 0.00156 0.00000 0.00156 2.05291 R17 2.92229 0.00332 -0.01216 0.00000 -0.01219 2.91010 R18 2.06984 0.00065 -0.00454 0.00000 -0.00454 2.06531 R19 2.93306 0.00419 -0.00827 0.00000 -0.00834 2.92473 R20 2.11501 -0.01592 -0.02767 0.00000 -0.02767 2.08734 R21 2.09718 -0.00812 -0.01452 0.00000 -0.01452 2.08266 R22 2.92224 0.00333 -0.01216 0.00000 -0.01218 2.91006 R23 2.11503 -0.01593 -0.02767 0.00000 -0.02767 2.08736 R24 2.09719 -0.00812 -0.01452 0.00000 -0.01452 2.08267 R25 2.06974 0.00068 -0.00449 0.00000 -0.00449 2.06525 A1 1.77259 0.01555 0.05329 0.00000 0.05324 1.82583 A2 1.96592 -0.00775 -0.01132 0.00000 -0.01126 1.95467 A3 1.96585 -0.00775 -0.01133 0.00000 -0.01127 1.95459 A4 1.93852 -0.00756 -0.02278 0.00000 -0.02296 1.91556 A5 1.93854 -0.00756 -0.02279 0.00000 -0.02297 1.91557 A6 1.88224 0.01393 0.01419 0.00000 0.01438 1.89661 A7 1.84214 0.00237 0.10087 0.00000 0.10088 1.94302 A8 1.82431 0.00148 0.00481 0.00000 0.00493 1.82924 A9 1.89292 0.00159 0.00367 0.00000 0.00403 1.89696 A10 1.91848 -0.00114 0.02478 0.00000 0.02845 1.94693 A11 1.92416 0.00156 -0.07657 0.00000 -0.07646 1.84770 A12 2.04811 -0.00503 -0.04712 0.00000 -0.04667 2.00144 A13 1.84201 0.00237 0.10103 0.00000 0.10104 1.94306 A14 1.82434 0.00147 0.00487 0.00000 0.00500 1.82934 A15 1.89271 0.00161 0.00355 0.00000 0.00391 1.89663 A16 1.91864 -0.00114 0.02479 0.00000 0.02848 1.94712 A17 1.92424 0.00155 -0.07669 0.00000 -0.07659 1.84765 A18 2.04813 -0.00503 -0.04711 0.00000 -0.04666 2.00147 A19 1.93356 -0.00843 -0.01061 0.00000 -0.01085 1.92270 A20 1.93362 -0.00843 -0.01067 0.00000 -0.01091 1.92271 A21 1.98890 0.00002 0.01486 0.00000 0.01526 2.00416 A22 2.15146 0.00096 -0.01284 0.00000 -0.01307 2.13839 A23 2.11186 -0.00021 -0.00049 0.00000 -0.00067 2.11118 A24 1.98883 0.00003 0.01488 0.00000 0.01528 2.00411 A25 2.15141 0.00097 -0.01283 0.00000 -0.01307 2.13834 A26 2.11191 -0.00022 -0.00050 0.00000 -0.00069 2.11122 A27 1.89596 -0.00067 -0.04563 0.00000 -0.04629 1.84967 A28 1.84363 -0.00008 -0.04239 0.00000 -0.04336 1.80027 A29 1.85904 0.00486 -0.03442 0.00000 -0.03456 1.82448 A30 1.93168 -0.00153 0.04832 0.00000 0.05042 1.98210 A31 1.98033 -0.00200 0.03185 0.00000 0.03343 2.01376 A32 1.94585 -0.00018 0.01976 0.00000 0.02170 1.96755 A33 1.90475 0.00072 0.01124 0.00000 0.01154 1.91629 A34 1.94507 -0.00295 -0.01152 0.00000 -0.01163 1.93344 A35 1.88195 0.00218 0.01272 0.00000 0.01265 1.89460 A36 1.93175 0.00112 0.00003 0.00000 0.00007 1.93182 A37 1.94033 -0.00109 -0.00500 0.00000 -0.00512 1.93521 A38 1.85939 -0.00001 -0.00800 0.00000 -0.00797 1.85141 A39 1.90488 0.00069 0.01120 0.00000 0.01150 1.91637 A40 1.93165 0.00113 0.00006 0.00000 0.00009 1.93175 A41 1.94037 -0.00109 -0.00500 0.00000 -0.00513 1.93524 A42 1.94508 -0.00295 -0.01153 0.00000 -0.01164 1.93344 A43 1.88193 0.00219 0.01274 0.00000 0.01266 1.89459 A44 1.85932 -0.00002 -0.00799 0.00000 -0.00796 1.85136 A45 1.89596 -0.00067 -0.04577 0.00000 -0.04643 1.84953 A46 1.84359 -0.00007 -0.04245 0.00000 -0.04343 1.80017 A47 1.85890 0.00487 -0.03437 0.00000 -0.03451 1.82438 A48 1.93175 -0.00153 0.04834 0.00000 0.05044 1.98219 A49 1.98033 -0.00200 0.03192 0.00000 0.03350 2.01382 A50 1.94594 -0.00019 0.01978 0.00000 0.02172 1.96766 D1 -1.96316 0.00557 0.00150 0.00000 0.00156 -1.96161 D2 2.34491 -0.00437 -0.04329 0.00000 -0.04321 2.30170 D3 0.21697 0.00055 -0.01049 0.00000 -0.01011 0.20686 D4 1.96323 -0.00557 -0.00144 0.00000 -0.00150 1.96173 D5 -2.34487 0.00437 0.04333 0.00000 0.04325 -2.30161 D6 -0.21695 -0.00056 0.01054 0.00000 0.01016 -0.20678 D7 -0.00010 0.00000 -0.00012 0.00000 -0.00011 -0.00021 D8 2.02357 0.00037 0.08477 0.00000 0.08378 2.10735 D9 -2.06183 -0.00385 0.03368 0.00000 0.03339 -2.02844 D10 -2.02361 -0.00037 -0.08482 0.00000 -0.08383 -2.10745 D11 0.00005 0.00000 0.00006 0.00000 0.00006 0.00011 D12 2.19784 -0.00422 -0.05103 0.00000 -0.05033 2.14750 D13 2.06172 0.00385 -0.03374 0.00000 -0.03346 2.02827 D14 -2.19780 0.00422 0.05114 0.00000 0.05044 -2.14736 D15 -0.00002 0.00000 0.00005 0.00000 0.00005 0.00003 D16 -0.13137 0.00088 0.00729 0.00000 0.00711 -0.12426 D17 -2.10106 -0.00209 -0.12879 0.00000 -0.12786 -2.22891 D18 1.96555 0.00100 -0.01146 0.00000 -0.01132 1.95423 D19 0.97137 -0.00062 0.00762 0.00000 0.00762 0.97899 D20 -1.10153 0.00155 -0.00676 0.00000 -0.00691 -1.10844 D21 3.11051 -0.00054 0.00379 0.00000 0.00357 3.11408 D22 2.98033 0.00395 0.08653 0.00000 0.08760 3.06793 D23 0.90743 0.00612 0.07216 0.00000 0.07307 0.98050 D24 -1.16371 0.00403 0.08270 0.00000 0.08354 -1.08017 D25 -1.08904 -0.00048 0.02810 0.00000 0.02790 -1.06114 D26 3.12124 0.00169 0.01373 0.00000 0.01337 3.13461 D27 1.05010 -0.00039 0.02428 0.00000 0.02385 1.07395 D28 0.13128 -0.00088 -0.00739 0.00000 -0.00721 0.12407 D29 2.10091 0.00209 0.12896 0.00000 0.12803 2.22894 D30 -1.96541 -0.00102 0.01146 0.00000 0.01132 -1.95409 D31 -0.97143 0.00062 -0.00765 0.00000 -0.00764 -0.97907 D32 1.10154 -0.00155 0.00667 0.00000 0.00681 1.10835 D33 -3.11049 0.00054 -0.00386 0.00000 -0.00363 -3.11412 D34 -2.98015 -0.00396 -0.08664 0.00000 -0.08770 -3.06785 D35 -0.90718 -0.00613 -0.07232 0.00000 -0.07324 -0.98042 D36 1.16398 -0.00404 -0.08285 0.00000 -0.08369 1.08029 D37 1.08889 0.00049 -0.02811 0.00000 -0.02791 1.06098 D38 -3.12133 -0.00169 -0.01380 0.00000 -0.01345 -3.13478 D39 -1.05017 0.00040 -0.02433 0.00000 -0.02390 -1.07407 D40 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00016 D41 -2.87835 -0.00316 -0.00684 0.00000 -0.00671 -2.88506 D42 2.87835 0.00316 0.00675 0.00000 0.00662 2.88498 D43 0.00015 0.00000 -0.00007 0.00000 -0.00007 0.00007 D44 1.02965 -0.00158 0.01845 0.00000 0.01820 1.04785 D45 -0.98694 -0.00025 0.07193 0.00000 0.07108 -0.91586 D46 3.09338 0.00283 -0.03656 0.00000 -0.03619 3.05719 D47 -1.85546 -0.00485 0.01387 0.00000 0.01380 -1.84166 D48 2.41114 -0.00352 0.06735 0.00000 0.06668 2.47782 D49 0.20827 -0.00045 -0.04114 0.00000 -0.04059 0.16768 D50 -1.02937 0.00157 -0.01860 0.00000 -0.01835 -1.04773 D51 0.98722 0.00024 -0.07193 0.00000 -0.07108 0.91615 D52 -3.09328 -0.00283 0.03640 0.00000 0.03604 -3.05724 D53 1.85543 0.00485 -0.01396 0.00000 -0.01389 1.84154 D54 -2.41115 0.00352 -0.06728 0.00000 -0.06662 -2.47777 D55 -0.20847 0.00045 0.04105 0.00000 0.04050 -0.16797 D56 1.10958 -0.00216 0.01281 0.00000 0.01274 1.12233 D57 -3.03486 -0.00222 0.01281 0.00000 0.01298 -3.02189 D58 -1.00008 -0.00256 0.00420 0.00000 0.00436 -0.99572 D59 -0.93941 -0.00054 0.06894 0.00000 0.06816 -0.87125 D60 1.19933 -0.00060 0.06894 0.00000 0.06840 1.26773 D61 -3.04908 -0.00094 0.06033 0.00000 0.05978 -2.98930 D62 3.12199 0.00345 -0.04204 0.00000 -0.04199 3.08000 D63 -1.02246 0.00340 -0.04204 0.00000 -0.04176 -1.06421 D64 1.01232 0.00305 -0.05065 0.00000 -0.05037 0.96195 D65 0.00007 0.00000 0.00001 0.00000 0.00001 0.00008 D66 2.14682 -0.00249 -0.00689 0.00000 -0.00679 2.14003 D67 -2.07363 -0.00248 -0.01989 0.00000 -0.01985 -2.09348 D68 -2.14664 0.00249 0.00689 0.00000 0.00679 -2.13985 D69 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D70 2.06285 0.00001 -0.01301 0.00000 -0.01307 2.04978 D71 2.07369 0.00248 0.01992 0.00000 0.01988 2.09357 D72 -2.06275 -0.00001 0.01302 0.00000 0.01308 -2.04966 D73 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 D74 -1.10975 0.00216 -0.01262 0.00000 -0.01256 -1.12230 D75 0.93926 0.00054 -0.06895 0.00000 -0.06818 0.87108 D76 -3.12201 -0.00346 0.04221 0.00000 0.04215 -3.07986 D77 3.03472 0.00222 -0.01262 0.00000 -0.01279 3.02194 D78 -1.19945 0.00059 -0.06895 0.00000 -0.06841 -1.26786 D79 1.02246 -0.00340 0.04221 0.00000 0.04192 1.06438 D80 1.00003 0.00256 -0.00403 0.00000 -0.00419 0.99584 D81 3.04904 0.00094 -0.06037 0.00000 -0.05981 2.98923 D82 -1.01224 -0.00306 0.05079 0.00000 0.05052 -0.96172 Item Value Threshold Converged? Maximum Force 0.038698 0.000450 NO RMS Force 0.007602 0.000300 NO Maximum Displacement 0.211151 0.001800 NO RMS Displacement 0.041486 0.001200 NO Predicted change in Energy=-5.304722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544949 0.653244 -0.075336 2 6 0 -2.525006 1.453575 -1.029983 3 6 0 -2.525135 -0.145554 -1.030873 4 1 0 -0.408602 0.652607 1.027067 5 1 0 -2.690776 1.853422 -2.038888 6 1 0 -2.691171 -0.544274 -2.040148 7 1 0 0.484400 0.653302 -0.484197 8 8 0 -1.245440 1.816506 -0.528193 9 8 0 -1.245808 -0.509365 -0.529395 10 6 0 -3.548148 -0.003928 1.191340 11 6 0 -3.547880 1.310167 1.191976 12 6 0 -3.718074 1.949230 -0.176993 13 6 0 -4.942848 1.428353 -0.951651 14 6 0 -4.943213 -0.119346 -0.952362 15 6 0 -3.718808 -0.641630 -0.178119 16 1 0 -3.208183 -0.588442 2.041606 17 1 0 -3.207607 1.893673 2.042798 18 1 0 -3.636776 3.038900 -0.198656 19 1 0 -5.878666 1.818545 -0.513386 20 1 0 -5.879293 -0.509425 -0.514537 21 1 0 -3.637922 -1.731276 -0.200878 22 1 0 -4.900365 1.821605 -1.980323 23 1 0 -4.900900 -0.511709 -1.981386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.339339 0.000000 3 C 2.339288 1.599129 0.000000 4 H 1.110802 3.058131 3.058086 0.000000 5 H 3.146513 1.097837 2.244869 4.006289 0.000000 6 H 3.146555 2.244871 1.097808 4.006302 2.397696 7 H 1.107577 3.161462 3.161380 1.755384 3.733510 8 O 1.431414 1.421549 2.395827 2.115134 2.091067 9 O 1.431444 2.395844 1.421448 2.115104 3.154245 10 C 3.324989 2.847001 2.450479 3.211662 3.823508 11 C 3.324940 2.450294 2.847138 3.211642 3.386479 12 C 3.429087 1.548121 2.557408 3.752812 2.128656 13 C 4.550850 2.419242 2.885965 5.007643 2.536650 14 C 4.550912 2.885798 2.419494 5.007668 3.185251 15 C 3.429379 2.557482 1.548591 3.752996 3.277894 16 H 3.621608 3.751163 3.178495 3.226011 4.783392 17 H 3.621450 3.178304 3.751223 3.225893 4.114474 18 H 3.907167 2.107224 3.474058 4.197368 2.384686 19 H 5.477075 3.412787 3.920670 5.801207 3.534263 20 H 5.477219 3.920497 3.413119 5.801321 4.251274 21 H 3.907452 3.474086 2.107534 4.197529 4.138287 22 H 4.895273 2.584748 3.226901 5.530541 2.210594 23 H 4.895350 3.226822 2.584918 5.530565 3.237560 6 7 8 9 10 6 H 0.000000 7 H 3.733554 0.000000 8 O 3.154272 2.085024 0.000000 9 O 2.091093 2.085055 2.325871 0.000000 10 C 3.386577 4.415974 3.401947 2.918419 0.000000 11 C 3.823550 4.415916 2.918321 3.401963 1.314096 12 C 3.277719 4.408468 2.500975 3.504422 2.390824 13 C 3.185299 5.502203 3.741765 4.195373 2.930704 14 C 2.536835 5.502285 4.195351 3.741900 2.560271 15 C 2.129006 4.408796 3.504644 2.501322 1.520265 16 H 4.114605 4.642928 4.029889 3.235308 1.086363 17 H 4.783382 4.642752 3.235128 4.029817 2.107567 18 H 4.138164 4.770399 2.705796 4.291422 3.346453 19 H 4.251358 6.468945 4.633251 5.184862 3.414500 20 H 3.534519 6.469115 5.184857 4.633509 2.932539 21 H 2.385000 4.770746 4.291604 2.706141 2.220374 22 H 3.237515 5.709555 3.932835 4.571039 3.901347 23 H 2.210750 5.709665 4.571077 3.932935 3.486254 11 12 13 14 15 11 C 0.000000 12 C 1.520343 0.000000 13 C 2.560281 1.539961 0.000000 14 C 2.930640 2.526098 1.547699 0.000000 15 C 2.390793 2.590860 2.526154 1.539935 0.000000 16 H 2.107601 3.409098 4.004511 3.492023 2.278321 17 H 1.086353 2.278406 3.492035 4.004443 3.409041 18 H 2.220423 1.092914 2.206057 3.499910 3.681501 19 H 2.932451 2.190525 1.104573 2.196177 3.290874 20 H 3.414468 3.290865 2.196129 1.104581 2.190515 21 H 3.346420 3.681456 3.499963 2.206089 1.092881 22 H 3.486297 2.160116 1.102097 2.196777 3.272849 23 H 3.901297 3.272786 2.196805 1.102102 2.160091 16 17 18 19 20 16 H 0.000000 17 H 2.482116 0.000000 18 H 4.284866 2.553399 0.000000 19 H 4.410561 3.697875 2.571847 0.000000 20 H 3.697964 4.410528 4.209428 2.327970 0.000000 21 H 2.553327 4.284800 4.770177 4.209491 2.571973 22 H 4.984749 4.365333 2.500561 1.763232 2.922419 23 H 4.365276 4.984692 4.169288 2.922521 1.763208 21 22 23 21 H 0.000000 22 H 4.169310 0.000000 23 H 2.500533 2.333314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396767 -0.000008 0.129762 2 6 0 0.376830 0.799584 -0.738003 3 6 0 0.376970 -0.799545 -0.738240 4 1 0 2.581032 -0.000167 1.225174 5 1 0 0.167169 1.198986 -1.738886 6 1 0 0.167180 -1.198710 -1.739159 7 1 0 3.407318 0.000061 -0.323575 8 8 0 1.676981 1.162945 -0.292606 9 8 0 1.677008 -1.162926 -0.292850 10 6 0 -0.548245 -0.657182 1.526391 11 6 0 -0.548202 0.656914 1.526484 12 6 0 -0.778022 1.295383 0.165975 13 6 0 -2.035295 0.773973 -0.554356 14 6 0 -2.035393 -0.773726 -0.554425 15 6 0 -0.778306 -1.295477 0.165929 16 1 0 -0.171433 -1.241286 2.361268 17 1 0 -0.171282 1.240830 2.361431 18 1 0 -0.697955 2.385058 0.140349 19 1 0 -2.951198 1.164182 -0.075878 20 1 0 -2.951427 -1.163788 -0.076060 21 1 0 -0.698281 -2.385118 0.140107 22 1 0 -2.037762 1.166808 -1.584061 23 1 0 -2.037894 -1.166506 -1.584156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0186742 1.1677930 1.0627745 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.3867026992 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= 225 RedAO= T EigKep= 8.88D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000038 0.005325 -0.000017 Ang= 0.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000044 -0.008506 0.000023 Ang= -0.97 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.589273551 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0094 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 0.001600886 0.000001205 -0.004068012 2 6 0.000410695 -0.025432121 -0.001118213 3 6 0.000223347 0.025411161 -0.000965245 4 1 -0.011200175 0.000006164 -0.004568208 5 1 0.009874081 0.000423583 -0.001489936 6 1 0.009874456 -0.000439083 -0.001500580 7 1 -0.007155097 0.000002387 -0.005226245 8 8 0.003210414 -0.008578568 0.002321462 9 8 0.003231237 0.008567539 0.002329134 10 6 0.001574518 -0.032329945 -0.005670193 11 6 0.001606155 0.032333042 -0.005661030 12 6 0.014590916 0.000375834 -0.000099517 13 6 -0.013201658 0.007028539 0.003150641 14 6 -0.013226347 -0.007036999 0.003140735 15 6 0.014747951 -0.000319343 -0.000223268 16 1 -0.006016441 -0.002017685 0.000870566 17 1 -0.006015446 0.002028276 0.000873954 18 1 -0.007397561 0.001381306 0.006997799 19 1 0.006149123 -0.002155780 -0.001442943 20 1 0.006153258 0.002150034 -0.001440221 21 1 -0.007402079 -0.001401788 0.006994201 22 1 -0.000817543 -0.001237185 0.003396591 23 1 -0.000814691 0.001239428 0.003398528 ------------------------------------------------------------------- Cartesian Forces: Max 0.032333042 RMS 0.008834834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025061807 RMS 0.004316669 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00594 0.00784 0.01124 0.01309 0.02156 Eigenvalues --- 0.02222 0.02443 0.02547 0.02698 0.03320 Eigenvalues --- 0.04021 0.04355 0.04962 0.05199 0.05258 Eigenvalues --- 0.05531 0.05817 0.05823 0.06763 0.06862 Eigenvalues --- 0.06908 0.06913 0.07756 0.07889 0.07985 Eigenvalues --- 0.07994 0.08797 0.09137 0.09350 0.10894 Eigenvalues --- 0.11711 0.11895 0.12117 0.12408 0.12563 Eigenvalues --- 0.14967 0.15447 0.17333 0.19410 0.19884 Eigenvalues --- 0.25731 0.28501 0.28624 0.31010 0.32464 Eigenvalues --- 0.32703 0.33060 0.33130 0.33964 0.34642 Eigenvalues --- 0.34902 0.34960 0.35264 0.35278 0.35940 Eigenvalues --- 0.36658 0.36824 0.37384 0.39381 0.40618 Eigenvalues --- 0.41405 0.43904 0.77236 RFO step: Lambda=-2.94348300D-02 EMin= 5.93549580D-03 Quartic linear search produced a step of -0.00174. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.07276280 RMS(Int)= 0.00196711 Iteration 2 RMS(Cart)= 0.00227502 RMS(Int)= 0.00105069 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00105068 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09911 -0.00591 -0.00002 -0.00070 -0.00071 2.09840 R2 2.09302 -0.00472 -0.00001 0.00572 0.00570 2.09872 R3 2.70498 -0.01335 -0.00006 -0.06912 -0.06924 2.63574 R4 2.70504 -0.01334 -0.00006 -0.06911 -0.06922 2.63582 R5 3.02192 -0.01376 -0.00008 -0.01426 -0.01441 3.00751 R6 2.07461 0.00003 0.00001 0.01024 0.01024 2.08486 R7 2.68634 -0.00625 -0.00006 -0.03358 -0.03362 2.65272 R8 2.92552 0.01145 0.00016 0.15948 0.15960 3.08512 R9 2.07456 0.00005 0.00001 0.01024 0.01025 2.08481 R10 2.68615 -0.00623 -0.00006 -0.03356 -0.03360 2.65255 R11 2.92641 0.01130 0.00016 0.15752 0.15764 3.08405 R12 2.48328 0.02506 -0.00002 0.08082 0.08091 2.56419 R13 2.87289 -0.00870 -0.00003 0.02786 0.02788 2.90077 R14 2.05293 -0.00012 0.00000 0.00094 0.00094 2.05387 R15 2.87303 -0.00873 -0.00003 0.02779 0.02780 2.90083 R16 2.05291 -0.00011 0.00000 0.00095 0.00095 2.05386 R17 2.91010 0.00367 -0.00001 0.01383 0.01383 2.92393 R18 2.06531 0.00069 -0.00001 0.00194 0.00193 2.06724 R19 2.92473 0.00355 -0.00001 0.01801 0.01803 2.94276 R20 2.08734 -0.00654 -0.00003 -0.01704 -0.01708 2.07027 R21 2.08266 -0.00364 -0.00002 -0.00940 -0.00942 2.07325 R22 2.91006 0.00367 -0.00001 0.01387 0.01387 2.92393 R23 2.08736 -0.00654 -0.00003 -0.01705 -0.01708 2.07027 R24 2.08267 -0.00365 -0.00002 -0.00940 -0.00942 2.07325 R25 2.06525 0.00070 -0.00001 0.00196 0.00195 2.06720 A1 1.82583 0.00903 0.00006 0.01580 0.01587 1.84170 A2 1.95467 -0.00387 -0.00001 -0.01008 -0.01093 1.94374 A3 1.95459 -0.00387 -0.00001 -0.01004 -0.01089 1.94369 A4 1.91556 -0.00312 -0.00003 0.01559 0.01595 1.93151 A5 1.91557 -0.00312 -0.00003 0.01559 0.01595 1.93152 A6 1.89661 0.00480 0.00002 -0.02390 -0.02383 1.87278 A7 1.94302 -0.00184 0.00012 -0.02677 -0.02763 1.91539 A8 1.82924 0.00056 0.00001 -0.02278 -0.02285 1.80639 A9 1.89696 0.00235 0.00000 -0.01038 -0.01063 1.88633 A10 1.94693 -0.00274 0.00002 -0.05245 -0.05506 1.89187 A11 1.84770 0.00393 -0.00009 0.07741 0.07787 1.92556 A12 2.00144 -0.00235 -0.00006 0.03167 0.03162 2.03306 A13 1.94306 -0.00184 0.00012 -0.02678 -0.02766 1.91540 A14 1.82934 0.00053 0.00001 -0.02288 -0.02296 1.80638 A15 1.89663 0.00240 0.00000 -0.00994 -0.01019 1.88644 A16 1.94712 -0.00274 0.00002 -0.05258 -0.05518 1.89194 A17 1.84765 0.00391 -0.00009 0.07735 0.07781 1.92546 A18 2.00147 -0.00236 -0.00006 0.03156 0.03152 2.03299 A19 1.92270 -0.00302 -0.00001 0.03596 0.03605 1.95876 A20 1.92271 -0.00301 -0.00001 0.03600 0.03611 1.95882 A21 2.00416 -0.00212 0.00002 -0.01402 -0.01474 1.98942 A22 2.13839 0.00230 -0.00001 0.02927 0.02949 2.16788 A23 2.11118 0.00015 0.00000 -0.00735 -0.00730 2.10389 A24 2.00411 -0.00212 0.00002 -0.01407 -0.01480 1.98931 A25 2.13834 0.00230 -0.00001 0.02929 0.02952 2.16786 A26 2.11122 0.00015 0.00000 -0.00731 -0.00726 2.10397 A27 1.84967 0.00091 -0.00005 0.03269 0.03451 1.88419 A28 1.80027 0.00262 -0.00005 0.06559 0.06619 1.86646 A29 1.82448 0.00484 -0.00004 0.04372 0.04433 1.86881 A30 1.98210 -0.00303 0.00005 -0.06243 -0.06537 1.91673 A31 2.01376 -0.00280 0.00003 -0.03016 -0.03376 1.97999 A32 1.96755 -0.00080 0.00002 -0.02024 -0.02495 1.94260 A33 1.91629 0.00012 0.00001 0.00062 -0.00024 1.91605 A34 1.93344 -0.00113 -0.00001 0.00515 0.00540 1.93884 A35 1.89460 0.00069 0.00001 -0.00679 -0.00651 1.88809 A36 1.93182 0.00178 0.00000 -0.00173 -0.00120 1.93062 A37 1.93521 -0.00163 -0.00001 -0.00249 -0.00254 1.93267 A38 1.85141 0.00012 -0.00001 0.00525 0.00511 1.85652 A39 1.91637 0.00012 0.00001 0.00068 -0.00018 1.91620 A40 1.93175 0.00178 0.00000 -0.00180 -0.00127 1.93048 A41 1.93524 -0.00163 -0.00001 -0.00244 -0.00249 1.93275 A42 1.93344 -0.00113 -0.00001 0.00516 0.00541 1.93886 A43 1.89459 0.00069 0.00001 -0.00685 -0.00658 1.88801 A44 1.85136 0.00012 -0.00001 0.00527 0.00513 1.85649 A45 1.84953 0.00092 -0.00005 0.03302 0.03484 1.88437 A46 1.80017 0.00263 -0.00005 0.06575 0.06636 1.86653 A47 1.82438 0.00482 -0.00004 0.04341 0.04402 1.86841 A48 1.98219 -0.00304 0.00005 -0.06254 -0.06549 1.91670 A49 2.01382 -0.00279 0.00003 -0.03014 -0.03375 1.98007 A50 1.96766 -0.00080 0.00002 -0.02026 -0.02497 1.94269 D1 -1.96161 0.00497 0.00000 0.02683 0.02637 -1.93523 D2 2.30170 -0.00192 -0.00005 0.00367 0.00341 2.30511 D3 0.20686 0.00082 -0.00001 -0.01006 -0.01077 0.19609 D4 1.96173 -0.00497 0.00000 -0.02694 -0.02649 1.93525 D5 -2.30161 0.00191 0.00005 -0.00377 -0.00351 -2.30512 D6 -0.20678 -0.00082 0.00001 0.00997 0.01068 -0.19610 D7 -0.00021 0.00000 0.00000 0.00011 0.00011 -0.00010 D8 2.10735 -0.00395 0.00010 -0.09153 -0.09100 2.01636 D9 -2.02844 -0.00515 0.00004 -0.07265 -0.07224 -2.10068 D10 -2.10745 0.00395 -0.00010 0.09151 0.09098 -2.01647 D11 0.00011 -0.00001 0.00000 -0.00013 -0.00012 -0.00001 D12 2.14750 -0.00120 -0.00006 0.01875 0.01863 2.16614 D13 2.02827 0.00515 -0.00004 0.07269 0.07228 2.10054 D14 -2.14736 0.00120 0.00006 -0.01895 -0.01883 -2.16619 D15 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D16 -0.12426 -0.00008 0.00001 0.00474 0.00522 -0.11903 D17 -2.22891 0.00327 -0.00015 0.07932 0.07684 -2.15207 D18 1.95423 0.00188 -0.00001 -0.00572 -0.00617 1.94806 D19 0.97899 0.00064 0.00001 0.00300 0.00305 0.98204 D20 -1.10844 0.00246 -0.00001 0.02890 0.02891 -1.07953 D21 3.11408 0.00030 0.00000 0.00629 0.00572 3.11980 D22 3.06793 0.00187 0.00010 0.00878 0.00837 3.07630 D23 0.98050 0.00369 0.00008 0.03468 0.03423 1.01473 D24 -1.08017 0.00153 0.00009 0.01207 0.01104 -1.06913 D25 -1.06114 -0.00024 0.00003 0.01943 0.02014 -1.04100 D26 3.13461 0.00158 0.00002 0.04532 0.04600 -3.10257 D27 1.07395 -0.00058 0.00003 0.02272 0.02281 1.09675 D28 0.12407 0.00009 -0.00001 -0.00453 -0.00502 0.11905 D29 2.22894 -0.00327 0.00015 -0.07928 -0.07681 2.15213 D30 -1.95409 -0.00191 0.00001 0.00551 0.00596 -1.94813 D31 -0.97907 -0.00063 -0.00001 -0.00294 -0.00299 -0.98206 D32 1.10835 -0.00245 0.00001 -0.02875 -0.02874 1.07961 D33 -3.11412 -0.00030 0.00000 -0.00624 -0.00566 -3.11978 D34 -3.06785 -0.00187 -0.00010 -0.00888 -0.00849 -3.07633 D35 -0.98042 -0.00369 -0.00008 -0.03469 -0.03423 -1.01466 D36 1.08029 -0.00154 -0.00009 -0.01217 -0.01115 1.06913 D37 1.06098 0.00025 -0.00003 -0.01926 -0.01998 1.04101 D38 -3.13478 -0.00157 -0.00002 -0.04507 -0.04572 3.10268 D39 -1.07407 0.00058 -0.00003 -0.02256 -0.02264 -1.09671 D40 -0.00016 0.00001 0.00000 0.00011 0.00011 -0.00004 D41 -2.88506 -0.00137 -0.00001 -0.03204 -0.03269 -2.91775 D42 2.88498 0.00138 0.00001 0.03223 0.03289 2.91786 D43 0.00007 0.00000 0.00000 0.00008 0.00009 0.00016 D44 1.04785 -0.00235 0.00002 -0.00174 -0.00200 1.04586 D45 -0.91586 -0.00454 0.00008 -0.06922 -0.06751 -0.98337 D46 3.05719 0.00269 -0.00004 0.05720 0.05633 3.11352 D47 -1.84166 -0.00405 0.00002 -0.03923 -0.03944 -1.88109 D48 2.47782 -0.00624 0.00008 -0.10672 -0.10495 2.37287 D49 0.16768 0.00099 -0.00005 0.01970 0.01889 0.18657 D50 -1.04773 0.00236 -0.00002 0.00196 0.00222 -1.04550 D51 0.91615 0.00453 -0.00008 0.06910 0.06740 0.98355 D52 -3.05724 -0.00269 0.00004 -0.05712 -0.05626 -3.11350 D53 1.84154 0.00406 -0.00002 0.03949 0.03969 1.88124 D54 -2.47777 0.00624 -0.00008 0.10663 0.10487 -2.37290 D55 -0.16797 -0.00098 0.00005 -0.01960 -0.01879 -0.18676 D56 1.12233 -0.00413 0.00001 -0.02245 -0.02343 1.09890 D57 -3.02189 -0.00256 0.00001 -0.02077 -0.02149 -3.04337 D58 -0.99572 -0.00264 0.00000 -0.01554 -0.01614 -1.01186 D59 -0.87125 -0.00535 0.00008 -0.07109 -0.07005 -0.94129 D60 1.26773 -0.00378 0.00008 -0.06941 -0.06810 1.19962 D61 -2.98930 -0.00386 0.00007 -0.06417 -0.06275 -3.05205 D62 3.08000 0.00260 -0.00005 0.05578 0.05446 3.13446 D63 -1.06421 0.00417 -0.00005 0.05746 0.05641 -1.00780 D64 0.96195 0.00409 -0.00006 0.06269 0.06176 1.02371 D65 0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00006 D66 2.14003 -0.00015 -0.00001 0.00574 0.00583 2.14586 D67 -2.09348 0.00010 -0.00002 0.00962 0.00984 -2.08364 D68 -2.13985 0.00015 0.00001 -0.00578 -0.00587 -2.14571 D69 0.00010 0.00000 0.00000 -0.00002 -0.00001 0.00009 D70 2.04978 0.00025 -0.00001 0.00386 0.00399 2.05377 D71 2.09357 -0.00010 0.00002 -0.00964 -0.00986 2.08372 D72 -2.04966 -0.00025 0.00001 -0.00388 -0.00400 -2.05367 D73 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D74 -1.12230 0.00411 -0.00001 0.02202 0.02301 -1.09930 D75 0.87108 0.00535 -0.00008 0.07110 0.07005 0.94113 D76 -3.07986 -0.00260 0.00005 -0.05594 -0.05462 -3.13448 D77 3.02194 0.00254 -0.00001 0.02038 0.02110 3.04304 D78 -1.26786 0.00378 -0.00008 0.06945 0.06814 -1.19972 D79 1.06438 -0.00417 0.00005 -0.05758 -0.05653 1.00786 D80 0.99584 0.00262 0.00000 0.01516 0.01576 1.01160 D81 2.98923 0.00386 -0.00007 0.06423 0.06281 3.05203 D82 -0.96172 -0.00409 0.00006 -0.06280 -0.06186 -1.02358 Item Value Threshold Converged? Maximum Force 0.025062 0.000450 NO RMS Force 0.004317 0.000300 NO Maximum Displacement 0.344337 0.001800 NO RMS Displacement 0.073529 0.001200 NO Predicted change in Energy=-1.696012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473049 0.653048 -0.119202 2 6 0 -2.439216 1.449740 -1.066187 3 6 0 -2.439663 -0.141766 -1.066848 4 1 0 -0.365706 0.652509 0.986022 5 1 0 -2.508561 1.822883 -2.102109 6 1 0 -2.509318 -0.514010 -2.103045 7 1 0 0.563301 0.652909 -0.518453 8 8 0 -1.170826 1.776836 -0.561474 9 8 0 -1.171530 -0.469965 -0.562454 10 6 0 -3.620838 -0.025188 1.203935 11 6 0 -3.620757 1.331722 1.204700 12 6 0 -3.722793 1.956372 -0.193798 13 6 0 -4.990104 1.433159 -0.910902 14 6 0 -4.990160 -0.124080 -0.911743 15 6 0 -3.723003 -0.648382 -0.195165 16 1 0 -3.358204 -0.636757 2.063163 17 1 0 -3.357911 1.942271 2.064581 18 1 0 -3.693883 3.049891 -0.185225 19 1 0 -5.899096 1.818685 -0.436239 20 1 0 -5.899276 -0.509905 -0.437550 21 1 0 -3.694244 -1.741892 -0.187794 22 1 0 -4.988133 1.822118 -1.936751 23 1 0 -4.988203 -0.512017 -1.937982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.323211 0.000000 3 C 2.323216 1.591506 0.000000 4 H 1.110424 3.024331 3.024309 0.000000 5 H 3.073068 1.103259 2.221791 3.936770 0.000000 6 H 3.073117 2.221779 1.103232 3.936772 2.336893 7 H 1.110595 3.154371 3.154368 1.768191 3.648718 8 O 1.394775 1.403759 2.355076 2.075349 2.040885 9 O 1.394814 2.355003 1.403670 2.075350 3.068443 10 C 3.481274 2.953827 2.562268 3.332063 3.947461 11 C 3.481577 2.562595 2.953993 3.332343 3.523237 12 C 3.502150 1.632577 2.609755 3.789732 2.265796 13 C 4.651789 2.555664 3.001575 5.058932 2.780092 14 C 4.651488 3.001347 2.555271 5.058674 3.371345 15 C 3.501670 2.609388 1.632009 3.789323 3.349396 16 H 3.840629 3.871800 3.299348 3.431835 4.911335 17 H 3.841020 3.299741 3.871981 3.432210 4.254051 18 H 4.015344 2.216025 3.540763 4.265680 2.566122 19 H 5.558885 3.536061 4.026004 5.831055 3.777680 20 H 5.558574 4.025842 3.535599 5.830794 4.439549 21 H 4.014541 3.540224 2.215200 4.264994 4.216404 22 H 5.005616 2.719104 3.332907 5.592622 2.485079 23 H 5.005193 3.332545 2.718643 5.592263 3.409886 6 7 8 9 10 6 H 0.000000 7 H 3.648784 0.000000 8 O 3.068547 2.066944 0.000000 9 O 2.040843 2.066983 2.246801 0.000000 10 C 3.522859 4.575309 3.516606 3.052387 0.000000 11 C 3.947556 4.575629 3.052812 3.516763 1.356910 12 C 3.349706 4.491661 2.584561 3.540051 2.427062 13 C 3.371493 5.621664 3.850597 4.280748 2.911047 14 C 2.779537 5.621327 4.280594 3.850140 2.522085 15 C 2.265191 4.491133 3.539700 2.583941 1.535021 16 H 4.253582 4.868899 4.183154 3.420998 1.086860 17 H 4.911469 4.869334 3.421531 4.183355 2.163502 18 H 4.216944 4.896956 2.850973 4.346717 3.375087 19 H 4.439628 6.567219 4.730113 5.253925 3.358645 20 H 3.776996 6.566854 5.253835 4.729564 2.849684 21 H 2.565137 4.896029 4.346116 2.849957 2.211192 22 H 3.410230 5.847823 4.057742 4.659270 3.891778 23 H 2.484375 5.847334 4.658969 4.057197 3.460973 11 12 13 14 15 11 C 0.000000 12 C 1.535055 0.000000 13 C 2.522136 1.547277 0.000000 14 C 2.911006 2.539674 1.557239 0.000000 15 C 2.427115 2.604754 2.539810 1.547276 0.000000 16 H 2.163516 3.457038 3.974004 3.431644 2.287632 17 H 1.086855 2.287709 3.431726 3.973984 3.457055 18 H 2.211186 1.093935 2.195591 3.504605 3.698401 19 H 2.849674 2.194090 1.095537 2.196953 3.298471 20 H 3.358604 3.298335 2.196851 1.095541 2.194103 21 H 3.375136 3.698379 3.504723 2.195636 1.093913 22 H 3.461057 2.158007 1.097114 2.199621 3.276742 23 H 3.891752 3.276643 2.199684 1.097118 2.157947 16 17 18 19 20 16 H 0.000000 17 H 2.579029 0.000000 18 H 4.331201 2.530084 0.000000 19 H 4.328087 3.567491 2.538078 0.000000 20 H 3.567450 4.328090 4.195185 2.328590 0.000000 21 H 2.530030 4.331209 4.791784 4.195331 2.538175 22 H 4.970115 4.322351 2.500070 1.755392 2.918238 23 H 4.322224 4.970100 4.175478 2.918412 1.755379 21 22 23 21 H 0.000000 22 H 4.175544 0.000000 23 H 2.500016 2.334135 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446502 0.000201 0.220253 2 6 0 0.488564 0.795627 -0.744674 3 6 0 0.488630 -0.795879 -0.744281 4 1 0 2.544032 0.000429 1.326386 5 1 0 0.428296 1.168062 -1.781419 6 1 0 0.428292 -1.168831 -1.780808 7 1 0 3.486355 0.000135 -0.169785 8 8 0 1.752320 1.123470 -0.228942 9 8 0 1.752341 -1.123331 -0.228434 10 6 0 -0.712690 -0.678181 1.515851 11 6 0 -0.713048 0.678729 1.515714 12 6 0 -0.802867 1.302420 0.115951 13 6 0 -2.063597 0.778321 -0.612024 14 6 0 -2.063149 -0.778918 -0.611830 15 6 0 -0.802235 -1.302334 0.116314 16 1 0 -0.457497 -1.289096 2.377782 17 1 0 -0.458038 1.289933 2.377488 18 1 0 -0.774383 2.395954 0.124053 19 1 0 -2.976888 1.163866 -0.145704 20 1 0 -2.976314 -1.164724 -0.145468 21 1 0 -0.773194 -2.395830 0.124667 22 1 0 -2.052645 1.166601 -1.638073 23 1 0 -2.051961 -1.167534 -1.637753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0220410 1.1043850 1.0153677 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.2665205496 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000132 0.024945 -0.000063 Ang= 2.86 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=329173426. 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) = -500.589222070 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0099 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 0.007764746 -0.000022678 0.010618648 2 6 -0.023894389 -0.022855479 0.004353236 3 6 -0.023841239 0.022963405 0.004326193 4 1 -0.006020497 0.000004219 -0.003092887 5 1 -0.002922405 0.003044898 0.005292449 6 1 -0.002909875 -0.003041694 0.005262719 7 1 -0.007484137 0.000002522 -0.004282045 8 8 0.000826293 0.022931901 0.003078622 9 8 0.000897421 -0.022942300 0.003083244 10 6 0.009335523 0.012683194 -0.015848248 11 6 0.009347384 -0.012684798 -0.015910358 12 6 0.021687561 -0.005535745 0.000581678 13 6 0.003365147 -0.001199153 -0.004444937 14 6 0.003308512 0.001177464 -0.004437267 15 6 0.021607858 0.005494942 0.000625137 16 1 -0.005350295 0.000955743 0.001246518 17 1 -0.005355559 -0.000949849 0.001245848 18 1 -0.001811283 -0.000343176 0.002958199 19 1 0.003042693 0.000809129 0.001639628 20 1 0.003047496 -0.000822451 0.001637327 21 1 -0.001851358 0.000318843 0.002983214 22 1 -0.001392904 -0.000821444 -0.000457270 23 1 -0.001396693 0.000832507 -0.000459645 ------------------------------------------------------------------- Cartesian Forces: Max 0.023894389 RMS 0.009219964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030679969 RMS 0.005040593 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 5.15D-05 DEPred=-1.70D-02 R=-3.04D-03 Trust test=-3.04D-03 RLast= 5.23D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50906. Iteration 1 RMS(Cart)= 0.03765244 RMS(Int)= 0.00050684 Iteration 2 RMS(Cart)= 0.00056110 RMS(Int)= 0.00026476 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09840 -0.00366 0.00036 0.00000 0.00036 2.09876 R2 2.09872 -0.00544 -0.00290 0.00000 -0.00290 2.09582 R3 2.63574 0.00718 0.03525 0.00000 0.03526 2.67100 R4 2.63582 0.00716 0.03524 0.00000 0.03525 2.67107 R5 3.00751 -0.00801 0.00733 0.00000 0.00734 3.01485 R6 2.08486 -0.00376 -0.00522 0.00000 -0.00522 2.07964 R7 2.65272 0.00285 0.01711 0.00000 0.01711 2.66983 R8 3.08512 -0.03068 -0.08125 0.00000 -0.08124 3.00389 R9 2.08481 -0.00373 -0.00522 0.00000 -0.00522 2.07959 R10 2.65255 0.00292 0.01710 0.00000 0.01710 2.66965 R11 3.08405 -0.03054 -0.08025 0.00000 -0.08024 3.00381 R12 2.56419 -0.01503 -0.04119 0.00000 -0.04121 2.52298 R13 2.90077 -0.01363 -0.01419 0.00000 -0.01420 2.88657 R14 2.05387 -0.00085 -0.00048 0.00000 -0.00048 2.05339 R15 2.90083 -0.01364 -0.01415 0.00000 -0.01416 2.88667 R16 2.05386 -0.00084 -0.00048 0.00000 -0.00048 2.05338 R17 2.92393 -0.00373 -0.00704 0.00000 -0.00704 2.91689 R18 2.06724 -0.00037 -0.00098 0.00000 -0.00098 2.06625 R19 2.94276 -0.00462 -0.00918 0.00000 -0.00918 2.93357 R20 2.07027 -0.00153 0.00869 0.00000 0.00869 2.07896 R21 2.07325 0.00013 0.00479 0.00000 0.00479 2.07804 R22 2.92393 -0.00373 -0.00706 0.00000 -0.00706 2.91686 R23 2.07027 -0.00153 0.00870 0.00000 0.00870 2.07897 R24 2.07325 0.00013 0.00479 0.00000 0.00479 2.07805 R25 2.06720 -0.00035 -0.00099 0.00000 -0.00099 2.06620 A1 1.84170 0.00630 -0.00808 0.00000 -0.00808 1.83362 A2 1.94374 -0.00310 0.00556 0.00000 0.00577 1.94951 A3 1.94369 -0.00310 0.00554 0.00000 0.00575 1.94945 A4 1.93151 -0.00406 -0.00812 0.00000 -0.00822 1.92329 A5 1.93152 -0.00407 -0.00812 0.00000 -0.00822 1.92330 A6 1.87278 0.00761 0.01213 0.00000 0.01212 1.88490 A7 1.91539 0.00135 0.01407 0.00000 0.01431 1.92970 A8 1.80639 0.00583 0.01163 0.00000 0.01166 1.81804 A9 1.88633 0.00182 0.00541 0.00000 0.00548 1.89181 A10 1.89187 0.00174 0.02803 0.00000 0.02868 1.92055 A11 1.92556 -0.00059 -0.03964 0.00000 -0.03978 1.88578 A12 2.03306 -0.00935 -0.01610 0.00000 -0.01611 2.01694 A13 1.91540 0.00134 0.01408 0.00000 0.01433 1.92973 A14 1.80638 0.00584 0.01169 0.00000 0.01171 1.81809 A15 1.88644 0.00181 0.00519 0.00000 0.00526 1.89169 A16 1.89194 0.00173 0.02809 0.00000 0.02875 1.92069 A17 1.92546 -0.00058 -0.03961 0.00000 -0.03975 1.88570 A18 2.03299 -0.00934 -0.01605 0.00000 -0.01606 2.01693 A19 1.95876 -0.00970 -0.01835 0.00000 -0.01838 1.94037 A20 1.95882 -0.00972 -0.01838 0.00000 -0.01841 1.94040 A21 1.98942 0.00182 0.00750 0.00000 0.00769 1.99711 A22 2.16788 -0.00211 -0.01501 0.00000 -0.01507 2.15281 A23 2.10389 0.00087 0.00372 0.00000 0.00370 2.10759 A24 1.98931 0.00185 0.00753 0.00000 0.00772 1.99704 A25 2.16786 -0.00211 -0.01503 0.00000 -0.01509 2.15277 A26 2.10397 0.00085 0.00369 0.00000 0.00368 2.10765 A27 1.88419 -0.00374 -0.01757 0.00000 -0.01805 1.86613 A28 1.86646 -0.00094 -0.03369 0.00000 -0.03388 1.83257 A29 1.86881 0.00330 -0.02257 0.00000 -0.02276 1.84605 A30 1.91673 0.00249 0.03328 0.00000 0.03406 1.95079 A31 1.97999 0.00042 0.01719 0.00000 0.01812 1.99811 A32 1.94260 -0.00170 0.01270 0.00000 0.01390 1.95650 A33 1.91605 -0.00166 0.00012 0.00000 0.00035 1.91639 A34 1.93884 -0.00225 -0.00275 0.00000 -0.00282 1.93602 A35 1.88809 0.00246 0.00331 0.00000 0.00324 1.89134 A36 1.93062 0.00122 0.00061 0.00000 0.00047 1.93109 A37 1.93267 0.00034 0.00129 0.00000 0.00131 1.93398 A38 1.85652 -0.00002 -0.00260 0.00000 -0.00257 1.85396 A39 1.91620 -0.00169 0.00009 0.00000 0.00031 1.91651 A40 1.93048 0.00124 0.00065 0.00000 0.00051 1.93098 A41 1.93275 0.00034 0.00127 0.00000 0.00129 1.93404 A42 1.93886 -0.00225 -0.00275 0.00000 -0.00282 1.93603 A43 1.88801 0.00248 0.00335 0.00000 0.00328 1.89130 A44 1.85649 -0.00003 -0.00261 0.00000 -0.00258 1.85391 A45 1.88437 -0.00377 -0.01773 0.00000 -0.01822 1.86615 A46 1.86653 -0.00096 -0.03378 0.00000 -0.03398 1.83256 A47 1.86841 0.00334 -0.02241 0.00000 -0.02260 1.84580 A48 1.91670 0.00251 0.03334 0.00000 0.03412 1.95083 A49 1.98007 0.00041 0.01718 0.00000 0.01811 1.99818 A50 1.94269 -0.00171 0.01271 0.00000 0.01391 1.95661 D1 -1.93523 0.00137 -0.01343 0.00000 -0.01331 -1.94855 D2 2.30511 -0.00196 -0.00174 0.00000 -0.00169 2.30342 D3 0.19609 0.00064 0.00548 0.00000 0.00565 0.20174 D4 1.93525 -0.00137 0.01348 0.00000 0.01337 1.94862 D5 -2.30512 0.00196 0.00178 0.00000 0.00173 -2.30339 D6 -0.19610 -0.00064 -0.00544 0.00000 -0.00561 -0.20171 D7 -0.00010 0.00001 -0.00005 0.00000 -0.00005 -0.00015 D8 2.01636 0.00557 0.04632 0.00000 0.04623 2.06259 D9 -2.10068 -0.00118 0.03677 0.00000 0.03668 -2.06399 D10 -2.01647 -0.00557 -0.04631 0.00000 -0.04622 -2.06269 D11 -0.00001 0.00000 0.00006 0.00000 0.00006 0.00005 D12 2.16614 -0.00676 -0.00949 0.00000 -0.00948 2.15665 D13 2.10054 0.00119 -0.03679 0.00000 -0.03670 2.06384 D14 -2.16619 0.00676 0.00958 0.00000 0.00958 -2.15661 D15 -0.00004 0.00000 0.00004 0.00000 0.00003 0.00000 D16 -0.11903 0.00007 -0.00266 0.00000 -0.00278 -0.12181 D17 -2.15207 -0.00508 -0.03912 0.00000 -0.03855 -2.19062 D18 1.94806 0.00132 0.00314 0.00000 0.00325 1.95131 D19 0.98204 -0.00105 -0.00155 0.00000 -0.00156 0.98048 D20 -1.07953 -0.00153 -0.01472 0.00000 -0.01473 -1.09426 D21 3.11980 -0.00077 -0.00291 0.00000 -0.00277 3.11703 D22 3.07630 0.00136 -0.00426 0.00000 -0.00412 3.07218 D23 1.01473 0.00089 -0.01743 0.00000 -0.01730 0.99743 D24 -1.06913 0.00164 -0.00562 0.00000 -0.00534 -1.07446 D25 -1.04100 -0.00410 -0.01025 0.00000 -0.01042 -1.05142 D26 -3.10257 -0.00457 -0.02342 0.00000 -0.02360 -3.12617 D27 1.09675 -0.00382 -0.01161 0.00000 -0.01163 1.08512 D28 0.11905 -0.00007 0.00255 0.00000 0.00267 0.12173 D29 2.15213 0.00508 0.03910 0.00000 0.03853 2.19066 D30 -1.94813 -0.00131 -0.00304 0.00000 -0.00315 -1.95128 D31 -0.98206 0.00105 0.00152 0.00000 0.00153 -0.98053 D32 1.07961 0.00153 0.01463 0.00000 0.01464 1.09425 D33 -3.11978 0.00077 0.00288 0.00000 0.00274 -3.11704 D34 -3.07633 -0.00136 0.00432 0.00000 0.00419 -3.07215 D35 -1.01466 -0.00088 0.01743 0.00000 0.01730 -0.99736 D36 1.06913 -0.00164 0.00568 0.00000 0.00540 1.07453 D37 1.04101 0.00410 0.01017 0.00000 0.01034 1.05134 D38 3.10268 0.00458 0.02328 0.00000 0.02345 3.12613 D39 -1.09671 0.00382 0.01153 0.00000 0.01155 -1.08516 D40 -0.00004 -0.00001 -0.00006 0.00000 -0.00006 -0.00010 D41 -2.91775 -0.00314 0.01664 0.00000 0.01680 -2.90095 D42 2.91786 0.00313 -0.01674 0.00000 -0.01690 2.90096 D43 0.00016 -0.00001 -0.00004 0.00000 -0.00004 0.00012 D44 1.04586 -0.00083 0.00102 0.00000 0.00109 1.04694 D45 -0.98337 0.00107 0.03437 0.00000 0.03398 -0.94939 D46 3.11352 0.00106 -0.02867 0.00000 -0.02848 3.08504 D47 -1.88109 -0.00341 0.02008 0.00000 0.02013 -1.86096 D48 2.37287 -0.00151 0.05343 0.00000 0.05303 2.42589 D49 0.18657 -0.00152 -0.00962 0.00000 -0.00944 0.17713 D50 -1.04550 0.00081 -0.00113 0.00000 -0.00120 -1.04671 D51 0.98355 -0.00108 -0.03431 0.00000 -0.03393 0.94962 D52 -3.11350 -0.00105 0.02864 0.00000 0.02845 -3.08505 D53 1.88124 0.00339 -0.02021 0.00000 -0.02026 1.86098 D54 -2.37290 0.00151 -0.05339 0.00000 -0.05299 -2.42589 D55 -0.18676 0.00153 0.00957 0.00000 0.00939 -0.17737 D56 1.09890 -0.00073 0.01193 0.00000 0.01219 1.11108 D57 -3.04337 -0.00185 0.01094 0.00000 0.01112 -3.03225 D58 -1.01186 -0.00167 0.00821 0.00000 0.00837 -1.00349 D59 -0.94129 0.00293 0.03566 0.00000 0.03544 -0.90585 D60 1.19962 0.00181 0.03467 0.00000 0.03438 1.23400 D61 -3.05205 0.00199 0.03194 0.00000 0.03162 -3.02043 D62 3.13446 0.00177 -0.02772 0.00000 -0.02741 3.10705 D63 -1.00780 0.00065 -0.02872 0.00000 -0.02848 -1.03628 D64 1.02371 0.00082 -0.03144 0.00000 -0.03123 0.99248 D65 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D66 2.14586 -0.00316 -0.00297 0.00000 -0.00300 2.14287 D67 -2.08364 -0.00221 -0.00501 0.00000 -0.00507 -2.08871 D68 -2.14571 0.00316 0.00299 0.00000 0.00301 -2.14270 D69 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D70 2.05377 0.00095 -0.00203 0.00000 -0.00207 2.05170 D71 2.08372 0.00221 0.00502 0.00000 0.00508 2.08880 D72 -2.05367 -0.00095 0.00204 0.00000 0.00207 -2.05159 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D74 -1.09930 0.00076 -0.01171 0.00000 -0.01197 -1.11127 D75 0.94113 -0.00293 -0.03566 0.00000 -0.03544 0.90569 D76 -3.13448 -0.00177 0.02780 0.00000 0.02749 -3.10699 D77 3.04304 0.00187 -0.01074 0.00000 -0.01093 3.03211 D78 -1.19972 -0.00182 -0.03469 0.00000 -0.03440 -1.23411 D79 1.00786 -0.00066 0.02878 0.00000 0.02854 1.03639 D80 1.01160 0.00169 -0.00802 0.00000 -0.00818 1.00342 D81 3.05203 -0.00200 -0.03197 0.00000 -0.03165 3.02038 D82 -1.02358 -0.00084 0.03149 0.00000 0.03128 -0.99230 Item Value Threshold Converged? Maximum Force 0.030680 0.000450 NO RMS Force 0.005041 0.000300 NO Maximum Displacement 0.176264 0.001800 NO RMS Displacement 0.037646 0.001200 NO Predicted change in Energy=-4.322374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509861 0.653148 -0.096520 2 6 0 -2.483126 1.451693 -1.047860 3 6 0 -2.483410 -0.143698 -1.048634 4 1 0 -0.387873 0.652559 1.007376 5 1 0 -2.601837 1.838760 -2.071180 6 1 0 -2.602409 -0.529747 -2.072276 7 1 0 0.522983 0.653110 -0.500554 8 8 0 -1.209016 1.796988 -0.544416 9 8 0 -1.209550 -0.489981 -0.545505 10 6 0 -3.583193 -0.014360 1.197957 11 6 0 -3.583017 1.320743 1.198656 12 6 0 -3.720478 1.953055 -0.185081 13 6 0 -4.966163 1.430711 -0.932062 14 6 0 -4.966378 -0.121668 -0.932839 15 6 0 -3.720956 -0.645267 -0.186329 16 1 0 -3.280834 -0.612161 2.053486 17 1 0 -3.280396 1.917534 2.054787 18 1 0 -3.664555 3.045018 -0.191893 19 1 0 -5.889151 1.818465 -0.475944 20 1 0 -5.889558 -0.509514 -0.477177 21 1 0 -3.665315 -1.737209 -0.194291 22 1 0 -4.943387 1.821874 -1.959537 23 1 0 -4.943694 -0.511871 -1.960685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331629 0.000000 3 C 2.331604 1.595391 0.000000 4 H 1.110617 3.041824 3.041789 0.000000 5 H 3.111481 1.100499 2.233778 3.973187 0.000000 6 H 3.111528 2.233777 1.100471 3.973195 2.368507 7 H 1.109059 3.158160 3.158116 1.761679 3.692849 8 O 1.413435 1.412813 2.375832 2.095723 2.067051 9 O 1.413469 2.375806 1.412718 2.095708 3.112745 10 C 3.400972 2.898819 2.504681 3.269737 3.883861 11 C 3.401095 2.504744 2.898972 3.269863 3.452953 12 C 3.464919 1.589588 2.583106 3.770876 2.195858 13 C 4.600148 2.485824 2.942179 5.032662 2.655962 14 C 4.600033 2.941978 2.485764 5.032551 3.275692 15 C 3.464834 2.582963 1.589548 3.770773 3.312927 16 H 3.728515 3.809747 3.237050 3.326122 4.845711 17 H 3.728627 3.237138 3.809867 3.326247 4.182135 18 H 3.960079 2.160356 3.506710 4.230691 2.473084 19 H 5.517126 3.473127 3.972043 5.815809 3.653987 20 H 5.517048 3.971875 3.473073 5.815742 4.343311 21 H 3.959830 3.506457 2.160111 4.230440 4.176272 22 H 4.949030 2.649731 3.277912 5.560808 2.344271 23 H 4.948864 3.277686 2.649601 5.560647 3.319935 6 7 8 9 10 6 H 0.000000 7 H 3.692904 0.000000 8 O 3.112811 2.076103 0.000000 9 O 2.067043 2.076138 2.286969 0.000000 10 C 3.452823 4.493456 3.457393 2.983297 0.000000 11 C 3.883929 4.493583 2.983453 3.457480 1.335104 12 C 3.312988 4.449309 2.541834 3.521803 2.408810 13 C 3.275793 5.560719 3.794810 4.236819 2.921955 14 C 2.655785 5.560597 4.236730 3.794659 2.542637 15 C 2.195743 4.449218 3.521744 2.541709 1.527504 16 H 4.181981 4.753216 4.104330 3.325643 1.086607 17 H 4.845771 4.753339 3.325809 4.104394 2.134961 18 H 4.176474 4.832388 2.776963 4.318369 3.361264 19 H 4.343391 6.517217 4.680685 5.218470 3.388013 20 H 3.653779 6.517126 5.218424 4.680548 2.893194 21 H 2.472763 4.832107 4.318164 2.776637 2.216598 22 H 3.320092 5.777184 3.993584 4.613643 3.897647 23 H 2.344011 5.777000 4.613509 3.993376 3.474982 11 12 13 14 15 11 C 0.000000 12 C 1.527562 0.000000 13 C 2.542666 1.543552 0.000000 14 C 2.921902 2.532959 1.552380 0.000000 15 C 2.408819 2.598322 2.533051 1.543537 0.000000 16 H 2.134986 3.432900 3.990884 3.464069 2.282887 17 H 1.086600 2.282969 3.464113 3.990838 3.432877 18 H 2.216619 1.093415 2.201822 3.503091 3.690720 19 H 2.893142 2.192226 1.100137 2.196447 3.294681 20 H 3.387978 3.294613 2.196373 1.100143 2.192227 21 H 3.361272 3.690688 3.503175 2.201860 1.093388 22 H 3.475043 2.159029 1.099651 2.198180 3.274964 23 H 3.897609 3.274887 2.198226 1.099655 2.158987 16 17 18 19 20 16 H 0.000000 17 H 2.529695 0.000000 18 H 4.308587 2.542906 0.000000 19 H 4.371415 3.635934 2.556158 0.000000 20 H 3.635964 4.371400 4.203181 2.327980 0.000000 21 H 2.542845 4.308557 4.782227 4.203283 2.556270 22 H 4.979253 4.346204 2.501211 1.759411 2.920275 23 H 4.346117 4.979215 4.173281 2.920412 1.759392 21 22 23 21 H 0.000000 22 H 4.173324 0.000000 23 H 2.501171 2.333745 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421261 0.000094 0.175085 2 6 0 0.431632 0.797638 -0.742409 3 6 0 0.431745 -0.797752 -0.742326 4 1 0 2.562325 0.000131 1.276706 5 1 0 0.295141 1.184125 -1.763729 6 1 0 0.295157 -1.184383 -1.763549 7 1 0 3.446963 0.000094 -0.246753 8 8 0 1.714171 1.143520 -0.261263 9 8 0 1.714206 -1.143449 -0.261119 10 6 0 -0.629050 -0.667476 1.522883 11 6 0 -0.629204 0.667627 1.522865 12 6 0 -0.790740 1.299159 0.141374 13 6 0 -2.049025 0.776105 -0.583669 14 6 0 -2.048854 -0.776275 -0.583612 15 6 0 -0.790573 -1.299163 0.141524 16 1 0 -0.311785 -1.264741 2.373373 17 1 0 -0.311973 1.264954 2.373314 18 1 0 -0.735223 2.391132 0.133012 19 1 0 -2.964085 1.163876 -0.111863 20 1 0 -2.963916 -1.164104 -0.111844 21 1 0 -0.734797 -2.391095 0.133184 22 1 0 -2.044124 1.166720 -1.611593 23 1 0 -2.043852 -1.167025 -1.611489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0189412 1.1362547 1.0396941 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2784187655 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= 225 RedAO= T EigKep= 9.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000067 0.012506 -0.000031 Ang= 1.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.000066 -0.012444 0.000032 Ang= -1.43 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.593875918 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0097 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 0.004086154 -0.000009813 0.002665273 2 6 -0.012969282 -0.023719257 0.002798056 3 6 -0.013008179 0.023773561 0.002837440 4 1 -0.008751590 0.000005416 -0.003931186 5 1 0.003500842 0.001644898 0.002186934 6 1 0.003510172 -0.001651353 0.002165129 7 1 -0.007327224 0.000002435 -0.004736151 8 8 0.002014292 0.006160456 0.002759094 9 8 0.002063543 -0.006170636 0.002763741 10 6 0.005286351 -0.008933649 -0.010981635 11 6 0.005305746 0.008933795 -0.011007786 12 6 0.019484130 -0.003227097 -0.000881521 13 6 -0.004599653 0.003064035 -0.000412251 14 6 -0.004642180 -0.003080317 -0.000413197 15 6 0.019494299 0.003225649 -0.000897984 16 1 -0.005685250 -0.000504002 0.001057262 17 1 -0.005687695 0.000512265 0.001058919 18 1 -0.004685211 0.000410679 0.004992969 19 1 0.004636701 -0.000691982 0.000008269 20 1 0.004640753 0.000683177 0.000008835 21 1 -0.004708451 -0.000434864 0.005004942 22 1 -0.000978776 -0.001020884 0.001477366 23 1 -0.000979489 0.001027487 0.001477480 ------------------------------------------------------------------- Cartesian Forces: Max 0.023773561 RMS 0.006944750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011628403 RMS 0.003084019 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01110 0.01286 0.02149 0.02198 Eigenvalues --- 0.02330 0.02440 0.02571 0.03319 0.03968 Eigenvalues --- 0.04300 0.04502 0.04903 0.05185 0.05268 Eigenvalues --- 0.05643 0.05691 0.06171 0.06851 0.06933 Eigenvalues --- 0.06993 0.07163 0.07870 0.07963 0.07995 Eigenvalues --- 0.08531 0.08602 0.09148 0.10491 0.11041 Eigenvalues --- 0.11830 0.12019 0.12255 0.12483 0.15075 Eigenvalues --- 0.15460 0.17434 0.17824 0.19310 0.23905 Eigenvalues --- 0.25723 0.28071 0.28517 0.31144 0.32464 Eigenvalues --- 0.32742 0.33060 0.33149 0.33966 0.34769 Eigenvalues --- 0.34902 0.34982 0.35230 0.35278 0.35389 Eigenvalues --- 0.36603 0.36824 0.37036 0.40621 0.41362 Eigenvalues --- 0.41488 0.44910 0.66397 RFO step: Lambda=-5.02520162D-03 EMin= 5.94930028D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.02138979 RMS(Int)= 0.00050596 Iteration 2 RMS(Cart)= 0.00049393 RMS(Int)= 0.00020188 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09876 -0.00487 0.00000 -0.00644 -0.00644 2.09232 R2 2.09582 -0.00510 0.00000 -0.00748 -0.00748 2.08834 R3 2.67100 -0.00401 0.00001 -0.01162 -0.01156 2.65944 R4 2.67107 -0.00402 0.00001 -0.01165 -0.01159 2.65948 R5 3.01485 -0.01129 0.00000 -0.00229 -0.00223 3.01262 R6 2.07964 -0.00183 0.00000 -0.00084 -0.00084 2.07880 R7 2.66983 -0.00214 0.00000 -0.01149 -0.01150 2.65833 R8 3.00389 -0.01163 -0.00002 -0.03620 -0.03618 2.96770 R9 2.07959 -0.00181 0.00000 -0.00080 -0.00081 2.07878 R10 2.66965 -0.00210 0.00000 -0.01139 -0.01140 2.65825 R11 3.00381 -0.01160 -0.00002 -0.03562 -0.03560 2.96821 R12 2.52298 0.00411 -0.00001 -0.00848 -0.00840 2.51458 R13 2.88657 -0.01123 0.00000 0.00084 0.00088 2.88744 R14 2.05339 -0.00047 0.00000 -0.00093 -0.00093 2.05246 R15 2.88667 -0.01125 0.00000 0.00081 0.00085 2.88752 R16 2.05338 -0.00047 0.00000 -0.00092 -0.00092 2.05246 R17 2.91689 -0.00042 0.00000 0.00197 0.00190 2.91879 R18 2.06625 0.00014 0.00000 0.00104 0.00104 2.06730 R19 2.93357 -0.00064 0.00000 0.00852 0.00831 2.94188 R20 2.07896 -0.00413 0.00000 -0.01061 -0.01060 2.06835 R21 2.07804 -0.00176 0.00000 -0.00351 -0.00351 2.07453 R22 2.91686 -0.00042 0.00000 0.00198 0.00191 2.91877 R23 2.07897 -0.00413 0.00000 -0.01061 -0.01061 2.06836 R24 2.07805 -0.00177 0.00000 -0.00352 -0.00352 2.07453 R25 2.06620 0.00016 0.00000 0.00109 0.00109 2.06729 A1 1.83362 0.00773 0.00000 0.02514 0.02513 1.85875 A2 1.94951 -0.00359 0.00000 -0.01423 -0.01414 1.93537 A3 1.94945 -0.00358 0.00000 -0.01421 -0.01412 1.93533 A4 1.92329 -0.00353 0.00000 -0.01097 -0.01095 1.91234 A5 1.92330 -0.00353 0.00000 -0.01098 -0.01097 1.91233 A6 1.88490 0.00617 0.00000 0.02406 0.02417 1.90907 A7 1.92970 -0.00024 0.00000 -0.02548 -0.02545 1.90425 A8 1.81804 0.00300 0.00000 0.00520 0.00517 1.82321 A9 1.89181 0.00220 0.00000 0.00517 0.00515 1.89697 A10 1.92055 -0.00068 0.00001 0.00219 0.00217 1.92272 A11 1.88578 0.00160 -0.00001 0.01391 0.01391 1.89970 A12 2.01694 -0.00574 0.00000 -0.00340 -0.00339 2.01355 A13 1.92973 -0.00024 0.00000 -0.02560 -0.02557 1.90416 A14 1.81809 0.00299 0.00000 0.00518 0.00515 1.82324 A15 1.89169 0.00221 0.00000 0.00516 0.00514 1.89684 A16 1.92069 -0.00068 0.00001 0.00217 0.00214 1.92283 A17 1.88570 0.00160 -0.00001 0.01405 0.01405 1.89976 A18 2.01693 -0.00574 0.00000 -0.00337 -0.00337 2.01356 A19 1.94037 -0.00614 0.00000 -0.01811 -0.01815 1.92222 A20 1.94040 -0.00615 0.00000 -0.01814 -0.01818 1.92223 A21 1.99711 -0.00017 0.00000 0.00230 0.00221 1.99932 A22 2.15281 0.00008 0.00000 0.00550 0.00498 2.15779 A23 2.10759 0.00056 0.00000 0.00258 0.00210 2.10969 A24 1.99704 -0.00016 0.00000 0.00237 0.00228 1.99931 A25 2.15277 0.00008 0.00000 0.00551 0.00498 2.15776 A26 2.10765 0.00054 0.00000 0.00255 0.00206 2.10971 A27 1.86613 -0.00117 0.00000 0.01226 0.01223 1.87836 A28 1.83257 0.00062 -0.00001 0.00080 0.00086 1.83343 A29 1.84605 0.00419 -0.00001 0.04663 0.04686 1.89291 A30 1.95079 -0.00037 0.00001 -0.01841 -0.01850 1.93229 A31 1.99811 -0.00132 0.00000 -0.03036 -0.03105 1.96706 A32 1.95650 -0.00145 0.00000 -0.00264 -0.00365 1.95285 A33 1.91639 -0.00092 0.00000 -0.00093 -0.00095 1.91545 A34 1.93602 -0.00162 0.00000 -0.01892 -0.01893 1.91709 A35 1.89134 0.00156 0.00000 0.00917 0.00918 1.90052 A36 1.93109 0.00156 0.00000 0.00140 0.00126 1.93235 A37 1.93398 -0.00059 0.00000 0.00278 0.00278 1.93675 A38 1.85396 0.00004 0.00000 0.00679 0.00683 1.86079 A39 1.91651 -0.00094 0.00000 -0.00104 -0.00106 1.91545 A40 1.93098 0.00157 0.00000 0.00153 0.00138 1.93236 A41 1.93404 -0.00060 0.00000 0.00271 0.00271 1.93674 A42 1.93603 -0.00162 0.00000 -0.01888 -0.01889 1.91714 A43 1.89130 0.00157 0.00000 0.00918 0.00919 1.90049 A44 1.85391 0.00004 0.00000 0.00680 0.00684 1.86076 A45 1.86615 -0.00118 0.00000 0.01219 0.01214 1.87829 A46 1.83256 0.00062 -0.00001 0.00075 0.00081 1.83337 A47 1.84580 0.00421 -0.00001 0.04691 0.04714 1.89295 A48 1.95083 -0.00036 0.00001 -0.01840 -0.01850 1.93233 A49 1.99818 -0.00132 0.00000 -0.03043 -0.03113 1.96706 A50 1.95661 -0.00146 0.00000 -0.00270 -0.00371 1.95289 D1 -1.94855 0.00325 0.00000 0.01931 0.01935 -1.92919 D2 2.30342 -0.00192 0.00000 0.00375 0.00373 2.30715 D3 0.20174 0.00066 0.00000 0.00878 0.00884 0.21058 D4 1.94862 -0.00325 0.00000 -0.01934 -0.01939 1.92923 D5 -2.30339 0.00192 0.00000 -0.00378 -0.00376 -2.30715 D6 -0.20171 -0.00066 0.00000 -0.00881 -0.00887 -0.21058 D7 -0.00015 0.00001 0.00000 0.00007 0.00007 -0.00008 D8 2.06259 0.00077 0.00001 -0.00696 -0.00692 2.05566 D9 -2.06399 -0.00313 0.00001 -0.00530 -0.00523 -2.06922 D10 -2.06269 -0.00076 -0.00001 0.00700 0.00696 -2.05573 D11 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D12 2.15665 -0.00390 0.00000 0.00163 0.00166 2.15831 D13 2.06384 0.00314 -0.00001 0.00534 0.00528 2.06912 D14 -2.15661 0.00390 0.00000 -0.00169 -0.00172 -2.15832 D15 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D16 -0.12181 0.00003 0.00000 -0.00337 -0.00330 -0.12511 D17 -2.19062 -0.00102 -0.00001 0.02251 0.02257 -2.16805 D18 1.95131 0.00165 0.00000 0.00472 0.00475 1.95607 D19 0.98048 -0.00039 0.00000 -0.01321 -0.01331 0.96717 D20 -1.09426 0.00029 0.00000 0.00172 0.00173 -1.09253 D21 3.11703 -0.00029 0.00000 -0.01711 -0.01699 3.10004 D22 3.07218 0.00148 0.00000 -0.03283 -0.03294 3.03924 D23 0.99743 0.00216 0.00000 -0.01791 -0.01789 0.97954 D24 -1.07446 0.00158 0.00000 -0.03673 -0.03661 -1.11108 D25 -1.05142 -0.00223 0.00000 -0.02132 -0.02139 -1.07281 D26 -3.12617 -0.00155 -0.00001 -0.00640 -0.00634 -3.13251 D27 1.08512 -0.00213 0.00000 -0.02523 -0.02507 1.06006 D28 0.12173 -0.00003 0.00000 0.00343 0.00336 0.12508 D29 2.19066 0.00101 0.00001 -0.02261 -0.02267 2.16799 D30 -1.95128 -0.00165 0.00000 -0.00464 -0.00468 -1.95596 D31 -0.98053 0.00039 0.00000 0.01328 0.01339 -0.96714 D32 1.09425 -0.00028 0.00000 -0.00169 -0.00171 1.09254 D33 -3.11704 0.00029 0.00000 0.01717 0.01705 -3.10000 D34 -3.07215 -0.00148 0.00000 0.03298 0.03309 -3.03906 D35 -0.99736 -0.00215 0.00000 0.01800 0.01798 -0.97937 D36 1.07453 -0.00158 0.00000 0.03686 0.03674 1.11127 D37 1.05134 0.00223 0.00000 0.02138 0.02145 1.07279 D38 3.12613 0.00156 0.00001 0.00641 0.00635 3.13248 D39 -1.08516 0.00213 0.00000 0.02527 0.02510 -1.06006 D40 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00006 D41 -2.90095 -0.00220 0.00000 -0.04820 -0.04809 -2.94904 D42 2.90096 0.00220 0.00000 0.04816 0.04805 2.94901 D43 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00003 D44 1.04694 -0.00185 0.00000 -0.01662 -0.01673 1.03021 D45 -0.94939 -0.00173 0.00001 -0.01506 -0.01502 -0.96441 D46 3.08504 0.00182 -0.00001 0.03219 0.03146 3.11650 D47 -1.86096 -0.00392 0.00000 -0.06381 -0.06372 -1.92468 D48 2.42589 -0.00379 0.00001 -0.06225 -0.06201 2.36388 D49 0.17713 -0.00025 0.00000 -0.01500 -0.01553 0.16161 D50 -1.04671 0.00184 0.00000 0.01636 0.01647 -1.03023 D51 0.94962 0.00172 -0.00001 0.01490 0.01487 0.96449 D52 -3.08505 -0.00181 0.00001 -0.03219 -0.03146 -3.11651 D53 1.86098 0.00391 0.00000 0.06369 0.06360 1.92457 D54 -2.42589 0.00379 -0.00001 0.06223 0.06199 -2.36390 D55 -0.17737 0.00026 0.00000 0.01514 0.01566 -0.16171 D56 1.11108 -0.00245 0.00000 -0.00582 -0.00583 1.10525 D57 -3.03225 -0.00220 0.00000 -0.01739 -0.01738 -3.04963 D58 -1.00349 -0.00214 0.00000 -0.01436 -0.01441 -1.01790 D59 -0.90585 -0.00124 0.00001 -0.01179 -0.01173 -0.91758 D60 1.23400 -0.00099 0.00001 -0.02336 -0.02328 1.21072 D61 -3.02043 -0.00092 0.00001 -0.02032 -0.02031 -3.04074 D62 3.10705 0.00216 -0.00001 0.04841 0.04847 -3.12767 D63 -1.03628 0.00241 -0.00001 0.03684 0.03692 -0.99936 D64 0.99248 0.00247 -0.00001 0.03988 0.03989 1.03236 D65 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D66 2.14287 -0.00163 0.00000 -0.02357 -0.02361 2.11926 D67 -2.08871 -0.00097 0.00000 -0.01252 -0.01255 -2.10126 D68 -2.14270 0.00163 0.00000 0.02349 0.02353 -2.11917 D69 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D70 2.05170 0.00066 0.00000 0.01104 0.01105 2.06276 D71 2.08880 0.00097 0.00000 0.01248 0.01251 2.10131 D72 -2.05159 -0.00066 0.00000 -0.01102 -0.01103 -2.06262 D73 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D74 -1.11127 0.00246 0.00000 0.00610 0.00611 -1.10516 D75 0.90569 0.00124 -0.00001 0.01195 0.01189 0.91759 D76 -3.10699 -0.00216 0.00001 -0.04841 -0.04846 3.12774 D77 3.03211 0.00221 0.00000 0.01757 0.01755 3.04966 D78 -1.23411 0.00098 -0.00001 0.02342 0.02333 -1.21078 D79 1.03639 -0.00242 0.00001 -0.03694 -0.03702 0.99937 D80 1.00342 0.00214 0.00000 0.01449 0.01455 1.01797 D81 3.02038 0.00092 -0.00001 0.02034 0.02033 3.04071 D82 -0.99230 -0.00248 0.00001 -0.04001 -0.04003 -1.03232 Item Value Threshold Converged? Maximum Force 0.011628 0.000450 NO RMS Force 0.003084 0.000300 NO Maximum Displacement 0.105860 0.001800 NO RMS Displacement 0.021417 0.001200 NO Predicted change in Energy=-2.672569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525794 0.653215 -0.112829 2 6 0 -2.477627 1.451144 -1.048802 3 6 0 -2.477876 -0.143065 -1.049652 4 1 0 -0.426748 0.652581 0.989942 5 1 0 -2.595592 1.811771 -2.081347 6 1 0 -2.596040 -0.502456 -2.082596 7 1 0 0.501484 0.653246 -0.520193 8 8 0 -1.208128 1.802005 -0.554689 9 8 0 -1.208542 -0.494879 -0.555915 10 6 0 -3.581802 -0.012183 1.190630 11 6 0 -3.581510 1.318474 1.191253 12 6 0 -3.695022 1.954072 -0.193645 13 6 0 -4.946982 1.432856 -0.932960 14 6 0 -4.947361 -0.123922 -0.933660 15 6 0 -3.695669 -0.646420 -0.194817 16 1 0 -3.336853 -0.614200 2.060817 17 1 0 -3.336265 1.919539 2.062010 18 1 0 -3.666684 3.047160 -0.160167 19 1 0 -5.850625 1.820022 -0.451796 20 1 0 -5.851232 -0.511097 -0.452925 21 1 0 -3.667795 -1.739547 -0.162366 22 1 0 -4.943993 1.826155 -1.957876 23 1 0 -4.944516 -0.516289 -1.958937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307030 0.000000 3 C 2.307016 1.594209 0.000000 4 H 1.107211 3.000048 3.000021 0.000000 5 H 3.082430 1.100052 2.213511 3.934516 0.000000 6 H 3.082447 2.213437 1.100044 3.934518 2.314227 7 H 1.105100 3.129084 3.129061 1.772604 3.656673 8 O 1.407316 1.406726 2.374983 2.077887 2.062967 9 O 1.407335 2.374978 1.406683 2.077870 3.093781 10 C 3.388354 2.894061 2.500930 3.230566 3.873661 11 C 3.388303 2.500802 2.894091 3.230551 3.453301 12 C 3.426772 1.570440 2.571416 3.711654 2.189158 13 C 4.563700 2.472139 2.931489 4.973821 2.644127 14 C 4.563766 2.931497 2.472282 4.973846 3.254982 15 C 3.426934 2.571516 1.570710 3.711725 3.288141 16 H 3.772682 3.830620 3.261108 3.349659 4.857192 17 H 3.772565 3.260952 3.830615 3.349597 4.210418 18 H 3.949482 2.179633 3.518805 4.189743 2.522768 19 H 5.461699 3.445229 3.947984 5.732361 3.640157 20 H 5.461829 3.947996 3.445441 5.732455 4.318179 21 H 3.949675 3.518917 2.179894 4.189806 4.176597 22 H 4.929551 2.655186 3.283966 5.520182 2.351689 23 H 4.929600 3.284003 2.655260 5.520179 3.309424 6 7 8 9 10 6 H 0.000000 7 H 3.656693 0.000000 8 O 3.093759 2.060003 0.000000 9 O 2.062999 2.060014 2.296885 0.000000 10 C 3.453419 4.476934 3.460021 2.985930 0.000000 11 C 3.873633 4.476876 2.985809 3.460033 1.330657 12 C 3.287922 4.405615 2.517562 3.508730 2.407321 13 C 3.254846 5.519415 3.776028 4.223063 2.908863 14 C 2.644249 5.519497 4.223112 3.776118 2.527814 15 C 2.189434 4.405802 3.508868 2.517768 1.527968 16 H 4.210601 4.795921 4.148540 3.375090 1.086117 17 H 4.857134 4.795789 3.374892 4.148512 2.133340 18 H 4.176337 4.820173 2.783982 4.329564 3.345360 19 H 4.318070 6.458740 4.643671 5.188308 3.346953 20 H 3.640354 6.458887 5.188373 4.643861 2.846138 21 H 2.523160 4.820413 4.329719 2.784242 2.195855 22 H 3.309209 5.752901 3.990765 4.615873 3.892061 23 H 2.351769 5.752973 4.615950 3.990793 3.468556 11 12 13 14 15 11 C 0.000000 12 C 1.528009 0.000000 13 C 2.527821 1.544557 0.000000 14 C 2.908834 2.536540 1.556778 0.000000 15 C 2.407288 2.600493 2.536539 1.544547 0.000000 16 H 2.133361 3.436118 3.968079 3.435258 2.284222 17 H 1.086113 2.284268 3.435275 3.968048 3.436071 18 H 2.195893 1.093967 2.200534 3.506307 3.693857 19 H 2.846058 2.175140 1.094525 2.197043 3.285302 20 H 3.346983 3.285351 2.197056 1.094529 2.175175 21 H 3.345328 3.693852 3.506319 2.200551 1.093963 22 H 3.468590 2.165365 1.097791 2.202687 3.283340 23 H 3.892022 3.283318 2.202680 1.097794 2.165334 16 17 18 19 20 16 H 0.000000 17 H 2.533739 0.000000 18 H 4.295010 2.513718 0.000000 19 H 4.307866 3.556843 2.522005 0.000000 20 H 3.556913 4.307894 4.185588 2.331120 0.000000 21 H 2.513656 4.294958 4.786707 4.185576 2.522084 22 H 4.968714 4.330473 2.520740 1.757923 2.924159 23 H 4.330425 4.968676 4.191252 2.924184 1.757906 21 22 23 21 H 0.000000 22 H 4.191272 0.000000 23 H 2.520723 2.342444 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398092 -0.000052 0.185741 2 6 0 0.438452 0.797133 -0.734420 3 6 0 0.438475 -0.797076 -0.734572 4 1 0 2.506248 -0.000186 1.287656 5 1 0 0.311896 1.157288 -1.766111 6 1 0 0.311841 -1.156939 -1.766347 7 1 0 3.421968 -0.000024 -0.230099 8 8 0 1.711929 1.148428 -0.250967 9 8 0 1.711906 -1.148457 -0.251188 10 6 0 -0.646924 -0.665403 1.514699 11 6 0 -0.646859 0.665255 1.514739 12 6 0 -0.771923 1.300227 0.130550 13 6 0 -2.029858 0.778473 -0.598167 14 6 0 -2.029971 -0.778305 -0.598185 15 6 0 -0.772125 -1.300266 0.130517 16 1 0 -0.394687 -1.266997 2.383094 17 1 0 -0.394532 1.266742 2.383178 18 1 0 -0.743501 2.393334 0.163316 19 1 0 -2.929562 1.165695 -0.109722 20 1 0 -2.929771 -1.165425 -0.109829 21 1 0 -0.743793 -2.393373 0.163213 22 1 0 -2.035408 1.171324 -1.623244 23 1 0 -2.035530 -1.171120 -1.623279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0193369 1.1483202 1.0481507 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.3771858473 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= 225 RedAO= T EigKep= 9.13D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000055 0.004141 0.000033 Ang= -0.47 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=329173426. 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) = -500.597342467 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0094 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 0.012545012 -0.000009521 0.007779232 2 6 -0.013554194 -0.020977648 -0.000940123 3 6 -0.013629868 0.020975004 -0.000870147 4 1 -0.005372512 0.000003951 -0.002381961 5 1 0.002772104 0.003599475 0.002149263 6 1 0.002768606 -0.003619707 0.002148768 7 1 -0.004109429 0.000001838 -0.002762090 8 8 0.001624208 0.004818763 0.000909723 9 8 0.001629970 -0.004824127 0.000903088 10 6 0.005136853 -0.011777413 -0.009721362 11 6 0.005147414 0.011788405 -0.009714809 12 6 0.012293705 -0.002550262 0.003195392 13 6 -0.003151112 0.000257944 0.000437258 14 6 -0.003148652 -0.000260486 0.000425169 15 6 0.012364012 0.002566565 0.003135472 16 1 -0.004610904 -0.000560355 0.000785348 17 1 -0.004611330 0.000566286 0.000785867 18 1 -0.002154983 -0.000177770 0.001117097 19 1 0.000756740 -0.000186930 0.000138037 20 1 0.000760018 0.000187718 0.000141863 21 1 -0.002150673 0.000177371 0.001110604 22 1 -0.000652508 -0.000699196 0.000613657 23 1 -0.000652477 0.000700096 0.000614657 ------------------------------------------------------------------- Cartesian Forces: Max 0.020977648 RMS 0.006101965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010391519 RMS 0.002237802 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -3.47D-03 DEPred=-2.67D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 3.0000D-01 7.7504D-01 Trust test= 1.30D+00 RLast= 2.58D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01101 0.01293 0.01802 0.02135 Eigenvalues --- 0.02256 0.02554 0.02824 0.03331 0.03941 Eigenvalues --- 0.04171 0.04611 0.04891 0.05182 0.05267 Eigenvalues --- 0.05392 0.05576 0.06212 0.06881 0.06917 Eigenvalues --- 0.06975 0.07148 0.07923 0.07963 0.07966 Eigenvalues --- 0.08659 0.08726 0.09099 0.09679 0.10588 Eigenvalues --- 0.11948 0.12053 0.12316 0.12549 0.15373 Eigenvalues --- 0.15612 0.17398 0.17450 0.19251 0.23125 Eigenvalues --- 0.25315 0.28523 0.30578 0.31730 0.32464 Eigenvalues --- 0.32847 0.33060 0.33762 0.33900 0.34088 Eigenvalues --- 0.34902 0.34977 0.35274 0.35278 0.36466 Eigenvalues --- 0.36642 0.36792 0.36824 0.40571 0.41280 Eigenvalues --- 0.41355 0.45301 0.54881 RFO step: Lambda=-3.27138569D-03 EMin= 5.95939558D-03 Quartic linear search produced a step of 0.57913. Iteration 1 RMS(Cart)= 0.02712644 RMS(Int)= 0.00098556 Iteration 2 RMS(Cart)= 0.00089600 RMS(Int)= 0.00043971 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00043971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09232 -0.00285 -0.00373 -0.00608 -0.00981 2.08252 R2 2.08834 -0.00280 -0.00433 -0.00644 -0.01077 2.07757 R3 2.65944 0.00206 -0.00670 0.01054 0.00390 2.66334 R4 2.65948 0.00206 -0.00671 0.01053 0.00387 2.66335 R5 3.01262 -0.01011 -0.00129 -0.01677 -0.01815 2.99447 R6 2.07880 -0.00113 -0.00049 -0.00208 -0.00257 2.07622 R7 2.65833 0.00455 -0.00666 0.01269 0.00601 2.66434 R8 2.96770 -0.00665 -0.02096 0.00074 -0.02022 2.94748 R9 2.07878 -0.00113 -0.00047 -0.00209 -0.00256 2.07623 R10 2.65825 0.00456 -0.00660 0.01270 0.00608 2.66433 R11 2.96821 -0.00673 -0.02062 -0.00036 -0.02098 2.94723 R12 2.51458 0.00675 -0.00487 0.00482 0.00030 2.51488 R13 2.88744 -0.01038 0.00051 -0.00812 -0.00747 2.87997 R14 2.05246 -0.00010 -0.00054 -0.00015 -0.00069 2.05177 R15 2.88752 -0.01039 0.00049 -0.00818 -0.00754 2.87997 R16 2.05246 -0.00010 -0.00053 -0.00015 -0.00068 2.05178 R17 2.91879 0.00167 0.00110 0.00479 0.00577 2.92457 R18 2.06730 -0.00020 0.00060 -0.00097 -0.00036 2.06693 R19 2.94188 -0.00132 0.00481 -0.00646 -0.00198 2.93991 R20 2.06835 -0.00063 -0.00614 0.00024 -0.00590 2.06245 R21 2.07453 -0.00083 -0.00203 -0.00113 -0.00316 2.07136 R22 2.91877 0.00167 0.00111 0.00482 0.00581 2.92458 R23 2.06836 -0.00063 -0.00614 0.00024 -0.00591 2.06245 R24 2.07453 -0.00083 -0.00204 -0.00113 -0.00316 2.07137 R25 2.06729 -0.00020 0.00063 -0.00098 -0.00035 2.06694 A1 1.85875 0.00455 0.01455 0.02088 0.03544 1.89419 A2 1.93537 -0.00078 -0.00819 0.00016 -0.00803 1.92734 A3 1.93533 -0.00077 -0.00818 0.00019 -0.00800 1.92733 A4 1.91234 -0.00040 -0.00634 -0.00058 -0.00694 1.90540 A5 1.91233 -0.00040 -0.00635 -0.00058 -0.00696 1.90538 A6 1.90907 -0.00204 0.01400 -0.01903 -0.00512 1.90395 A7 1.90425 0.00063 -0.01474 0.02306 0.00821 1.91246 A8 1.82321 0.00157 0.00299 -0.00032 0.00264 1.82585 A9 1.89697 0.00177 0.00299 0.00181 0.00473 1.90169 A10 1.92272 -0.00062 0.00126 -0.00918 -0.00790 1.91482 A11 1.89970 0.00035 0.00806 0.00478 0.01270 1.91240 A12 2.01355 -0.00343 -0.00197 -0.01769 -0.01960 1.99395 A13 1.90416 0.00064 -0.01481 0.02315 0.00823 1.91239 A14 1.82324 0.00156 0.00298 -0.00032 0.00263 1.82587 A15 1.89684 0.00179 0.00298 0.00192 0.00483 1.90166 A16 1.92283 -0.00062 0.00124 -0.00924 -0.00798 1.91485 A17 1.89976 0.00034 0.00814 0.00469 0.01269 1.91244 A18 2.01356 -0.00343 -0.00195 -0.01771 -0.01960 1.99396 A19 1.92222 -0.00058 -0.01051 0.00715 -0.00351 1.91871 A20 1.92223 -0.00057 -0.01053 0.00715 -0.00353 1.91870 A21 1.99932 -0.00047 0.00128 -0.00077 0.00025 1.99957 A22 2.15779 0.00034 0.00289 0.00799 0.00866 2.16644 A23 2.10969 0.00040 0.00122 0.00435 0.00335 2.11304 A24 1.99931 -0.00048 0.00132 -0.00084 0.00022 1.99954 A25 2.15776 0.00034 0.00289 0.00803 0.00870 2.16646 A26 2.10971 0.00040 0.00120 0.00437 0.00334 2.11305 A27 1.87836 -0.00129 0.00708 -0.00146 0.00583 1.88419 A28 1.83343 0.00121 0.00050 0.01311 0.01366 1.84709 A29 1.89291 0.00215 0.02714 0.01176 0.03919 1.93210 A30 1.93229 -0.00027 -0.01071 -0.01075 -0.02164 1.91066 A31 1.96706 -0.00049 -0.01798 0.00155 -0.01768 1.94937 A32 1.95285 -0.00113 -0.00212 -0.01231 -0.01592 1.93693 A33 1.91545 -0.00076 -0.00055 -0.00057 -0.00120 1.91424 A34 1.91709 -0.00027 -0.01097 -0.00110 -0.01206 1.90503 A35 1.90052 0.00097 0.00532 0.00413 0.00948 1.91000 A36 1.93235 0.00110 0.00073 0.00057 0.00124 1.93359 A37 1.93675 -0.00091 0.00161 -0.00367 -0.00210 1.93465 A38 1.86079 -0.00011 0.00396 0.00072 0.00473 1.86552 A39 1.91545 -0.00076 -0.00061 -0.00051 -0.00121 1.91425 A40 1.93236 0.00109 0.00080 0.00048 0.00121 1.93358 A41 1.93674 -0.00090 0.00157 -0.00361 -0.00209 1.93466 A42 1.91714 -0.00026 -0.01094 -0.00116 -0.01209 1.90505 A43 1.90049 0.00097 0.00532 0.00416 0.00952 1.91000 A44 1.86076 -0.00011 0.00396 0.00074 0.00475 1.86550 A45 1.87829 -0.00129 0.00703 -0.00130 0.00595 1.88424 A46 1.83337 0.00122 0.00047 0.01324 0.01376 1.84712 A47 1.89295 0.00214 0.02730 0.01156 0.03915 1.93210 A48 1.93233 -0.00027 -0.01071 -0.01079 -0.02167 1.91066 A49 1.96706 -0.00049 -0.01803 0.00154 -0.01774 1.94932 A50 1.95289 -0.00113 -0.00215 -0.01233 -0.01599 1.93691 D1 -1.92919 0.00291 0.01121 0.03424 0.04544 -1.88375 D2 2.30715 -0.00195 0.00216 0.00891 0.01109 2.31825 D3 0.21058 0.00004 0.00512 0.02169 0.02684 0.23743 D4 1.92923 -0.00292 -0.01123 -0.03426 -0.04548 1.88375 D5 -2.30715 0.00195 -0.00218 -0.00892 -0.01112 -2.31827 D6 -0.21058 -0.00004 -0.00513 -0.02169 -0.02686 -0.23744 D7 -0.00008 0.00000 0.00004 0.00002 0.00006 -0.00002 D8 2.05566 0.00040 -0.00401 0.00011 -0.00389 2.05177 D9 -2.06922 -0.00180 -0.00303 -0.02000 -0.02299 -2.09222 D10 -2.05573 -0.00040 0.00403 -0.00010 0.00393 -2.05180 D11 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D12 2.15831 -0.00221 0.00096 -0.02012 -0.01913 2.13918 D13 2.06912 0.00180 0.00306 0.02005 0.02308 2.09219 D14 -2.15832 0.00220 -0.00099 0.02015 0.01912 -2.13920 D15 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 D16 -0.12511 -0.00026 -0.00191 -0.01443 -0.01635 -0.14146 D17 -2.16805 -0.00155 0.01307 -0.03680 -0.02358 -2.19163 D18 1.95607 0.00110 0.00275 -0.02233 -0.01962 1.93645 D19 0.96717 0.00029 -0.00771 0.00066 -0.00706 0.96011 D20 -1.09253 0.00060 0.00100 0.00713 0.00821 -1.08432 D21 3.10004 0.00019 -0.00984 0.00854 -0.00131 3.09873 D22 3.03924 0.00227 -0.01907 0.03215 0.01312 3.05236 D23 0.97954 0.00258 -0.01036 0.03862 0.02839 1.00793 D24 -1.11108 0.00217 -0.02120 0.04003 0.01887 -1.09220 D25 -1.07281 -0.00081 -0.01239 0.01075 -0.00160 -1.07442 D26 -3.13251 -0.00051 -0.00367 0.01722 0.01366 -3.11885 D27 1.06006 -0.00092 -0.01452 0.01863 0.00415 1.06421 D28 0.12508 0.00026 0.00194 0.01444 0.01640 0.14148 D29 2.16799 0.00155 -0.01313 0.03688 0.02360 2.19159 D30 -1.95596 -0.00111 -0.00271 0.02222 0.01955 -1.93641 D31 -0.96714 -0.00029 0.00776 -0.00074 0.00702 -0.96012 D32 1.09254 -0.00060 -0.00099 -0.00712 -0.00818 1.08436 D33 -3.10000 -0.00019 0.00987 -0.00859 0.00129 -3.09871 D34 -3.03906 -0.00228 0.01916 -0.03235 -0.01323 -3.05229 D35 -0.97937 -0.00258 0.01042 -0.03872 -0.02843 -1.00781 D36 1.11127 -0.00217 0.02128 -0.04019 -0.01896 1.09231 D37 1.07279 0.00082 0.01242 -0.01077 0.00162 1.07442 D38 3.13248 0.00051 0.00368 -0.01714 -0.01358 3.11890 D39 -1.06006 0.00092 0.01454 -0.01861 -0.00411 -1.06417 D40 -0.00006 0.00000 0.00003 0.00002 0.00004 -0.00001 D41 -2.94904 -0.00155 -0.02785 -0.06756 -0.09557 -3.04460 D42 2.94901 0.00155 0.02783 0.06767 0.09565 3.04466 D43 0.00003 0.00000 -0.00005 0.00009 0.00004 0.00007 D44 1.03021 -0.00102 -0.00969 -0.00072 -0.01049 1.01972 D45 -0.96441 -0.00162 -0.00870 -0.01013 -0.01880 -0.98321 D46 3.11650 0.00048 0.01822 0.01368 0.03122 -3.13547 D47 -1.92468 -0.00252 -0.03690 -0.06678 -0.10354 -2.02822 D48 2.36388 -0.00312 -0.03591 -0.07619 -0.11184 2.25204 D49 0.16161 -0.00102 -0.00899 -0.05238 -0.06183 0.09978 D50 -1.03023 0.00103 0.00954 0.00100 0.01062 -1.01961 D51 0.96449 0.00162 0.00861 0.01018 0.01876 0.98325 D52 -3.11651 -0.00048 -0.01822 -0.01356 -0.03109 3.13558 D53 1.92457 0.00253 0.03683 0.06700 0.10368 2.02825 D54 -2.36390 0.00312 0.03590 0.07618 0.11182 -2.25208 D55 -0.16171 0.00102 0.00907 0.05244 0.06196 -0.09975 D56 1.10525 -0.00237 -0.00338 -0.00919 -0.01256 1.09269 D57 -3.04963 -0.00167 -0.01006 -0.00955 -0.01951 -3.06914 D58 -1.01790 -0.00140 -0.00835 -0.00693 -0.01524 -1.03314 D59 -0.91758 -0.00139 -0.00679 -0.00951 -0.01628 -0.93386 D60 1.21072 -0.00070 -0.01348 -0.00987 -0.02322 1.18750 D61 -3.04074 -0.00042 -0.01176 -0.00725 -0.01895 -3.05969 D62 -3.12767 0.00034 0.02807 0.00632 0.03415 -3.09352 D63 -0.99936 0.00103 0.02138 0.00595 0.02720 -0.97216 D64 1.03236 0.00131 0.02310 0.00857 0.03147 1.06383 D65 0.00000 0.00000 -0.00004 0.00006 0.00002 0.00003 D66 2.11926 -0.00013 -0.01367 -0.00141 -0.01509 2.10417 D67 -2.10126 -0.00014 -0.00727 -0.00248 -0.00973 -2.11099 D68 -2.11917 0.00012 0.01363 0.00144 0.01507 -2.10410 D69 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D70 2.06276 -0.00001 0.00640 -0.00110 0.00532 2.06808 D71 2.10131 0.00013 0.00724 0.00250 0.00972 2.11103 D72 -2.06262 0.00001 -0.00639 0.00102 -0.00539 -2.06801 D73 0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00002 D74 -1.10516 0.00236 0.00354 0.00879 0.01233 -1.09283 D75 0.91759 0.00139 0.00689 0.00935 0.01621 0.93380 D76 3.12774 -0.00034 -0.02806 -0.00654 -0.03436 3.09338 D77 3.04966 0.00166 0.01017 0.00928 0.01934 3.06900 D78 -1.21078 0.00070 0.01351 0.00984 0.02322 -1.18756 D79 0.99937 -0.00103 -0.02144 -0.00605 -0.02735 0.97202 D80 1.01797 0.00139 0.00842 0.00666 0.01504 1.03301 D81 3.04071 0.00042 0.01177 0.00722 0.01893 3.05964 D82 -1.03232 -0.00131 -0.02318 -0.00867 -0.03164 -1.06397 Item Value Threshold Converged? Maximum Force 0.010392 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.123699 0.001800 NO RMS Displacement 0.027257 0.001200 NO Predicted change in Energy=-2.337881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531177 0.653141 -0.100256 2 6 0 -2.468099 1.446325 -1.074083 3 6 0 -2.468427 -0.138279 -1.074838 4 1 0 -0.492207 0.652591 1.001076 5 1 0 -2.572670 1.814964 -2.103787 6 1 0 -2.573174 -0.505815 -2.104920 7 1 0 0.498230 0.653101 -0.486270 8 8 0 -1.200913 1.801537 -0.568219 9 8 0 -1.201393 -0.494524 -0.569334 10 6 0 -3.554263 -0.012205 1.166995 11 6 0 -3.554044 1.318614 1.167672 12 6 0 -3.666266 1.952906 -0.213526 13 6 0 -4.942037 1.432345 -0.918178 14 6 0 -4.942295 -0.123387 -0.918976 15 6 0 -3.666710 -0.645102 -0.214822 16 1 0 -3.395169 -0.621836 2.051244 17 1 0 -3.394690 1.927307 2.052521 18 1 0 -3.667736 3.045260 -0.157817 19 1 0 -5.820814 1.819552 -0.399542 20 1 0 -5.821229 -0.510819 -0.400777 21 1 0 -3.668641 -1.737509 -0.160120 22 1 0 -4.978540 1.822963 -1.941682 23 1 0 -4.978910 -0.512948 -1.942881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308495 0.000000 3 C 2.308483 1.584604 0.000000 4 H 1.102021 2.973290 2.973272 0.000000 5 H 3.087340 1.098690 2.210149 3.914028 0.000000 6 H 3.087330 2.210094 1.098691 3.914018 2.320779 7 H 1.099402 3.126313 3.126300 1.786942 3.660153 8 O 1.409379 1.409906 2.371949 2.070031 2.059095 9 O 1.409382 2.371964 1.409901 2.070026 3.093329 10 C 3.344796 2.886086 2.494143 3.137781 3.872994 11 C 3.344880 2.494203 2.886166 3.137863 3.451362 12 C 3.395734 1.559740 2.559245 3.638782 2.188165 13 C 4.553223 2.478885 2.934305 4.908415 2.676931 14 C 4.553160 2.934229 2.478818 4.908363 3.282697 15 C 3.395604 2.559114 1.559609 3.638665 3.288926 16 H 3.802233 3.860624 3.296221 3.339792 4.886592 17 H 3.802322 3.296296 3.860697 3.339887 4.238306 18 H 3.945067 2.198923 3.523377 4.141484 2.549431 19 H 5.424975 3.440204 3.940511 5.631837 3.668094 20 H 5.424921 3.940461 3.440120 5.631802 4.343114 21 H 3.944930 3.523270 2.198809 4.141339 4.195123 22 H 4.953622 2.682703 3.301296 5.491519 2.411338 23 H 4.953520 3.301171 2.682610 5.491436 3.351872 6 7 8 9 10 6 H 0.000000 7 H 3.660141 0.000000 8 O 3.093287 2.052488 0.000000 9 O 2.059110 2.052477 2.296062 0.000000 10 C 3.451320 4.427032 3.440768 2.963691 0.000000 11 C 3.873048 4.427115 2.963740 3.440875 1.330819 12 C 3.289001 4.371145 2.495333 3.491721 2.404172 13 C 3.282732 5.512737 3.775550 4.222195 2.891468 14 C 2.676835 5.512665 4.222121 3.775492 2.508041 15 C 2.188080 4.371011 3.491574 2.495224 1.524015 16 H 4.238258 4.819025 4.189163 3.419984 1.085752 17 H 4.886643 4.819116 3.420051 4.189265 2.138065 18 H 4.195165 4.815140 2.792936 4.333851 3.334080 19 H 4.343134 6.426387 4.623015 5.169413 3.308568 20 H 3.667968 6.426319 5.169367 4.622939 2.801011 21 H 2.549385 4.814998 4.333714 2.792809 2.179677 22 H 3.351960 5.786347 4.019618 4.639065 3.880757 23 H 2.411197 5.786229 4.638944 4.019528 3.457122 11 12 13 14 15 11 C 0.000000 12 C 1.524017 0.000000 13 C 2.508033 1.547613 0.000000 14 C 2.891489 2.537105 1.555733 0.000000 15 C 2.404197 2.598008 2.537115 1.547623 0.000000 16 H 2.138057 3.439764 3.928095 3.385891 2.282396 17 H 1.085753 2.282406 3.385900 3.928132 3.439785 18 H 2.179714 1.093774 2.191685 3.499169 3.690802 19 H 2.800954 2.166671 1.091404 2.194680 3.278537 20 H 3.308623 3.278547 2.194669 1.091402 2.166694 21 H 3.334075 3.690802 3.499167 2.191677 1.093778 22 H 3.457114 2.173814 1.096118 2.198981 3.285465 23 H 3.880773 3.285443 2.198986 1.096120 2.173826 16 17 18 19 20 16 H 0.000000 17 H 2.549143 0.000000 18 H 4.289736 2.491981 0.000000 19 H 4.224983 3.451131 2.489285 0.000000 20 H 3.451159 4.225071 4.164404 2.330371 0.000000 21 H 2.491916 4.289721 4.782770 4.164355 2.489241 22 H 4.942424 4.298037 2.528713 1.757166 2.920796 23 H 4.298037 4.942452 4.191237 2.920831 1.757154 21 22 23 21 H 0.000000 22 H 4.191272 0.000000 23 H 2.528753 2.335911 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382492 0.000070 0.216150 2 6 0 0.441266 0.792247 -0.749896 3 6 0 0.441319 -0.792358 -0.749770 4 1 0 2.426131 0.000142 1.317307 5 1 0 0.332240 1.160287 -1.779352 6 1 0 0.332295 -1.160492 -1.779194 7 1 0 3.410252 0.000063 -0.174225 8 8 0 1.710499 1.148045 -0.249606 9 8 0 1.710571 -1.148017 -0.249444 10 6 0 -0.635033 -0.665297 1.496577 11 6 0 -0.635134 0.665522 1.496513 12 6 0 -0.753365 1.299018 0.115452 13 6 0 -2.031985 0.777759 -0.583496 14 6 0 -2.031870 -0.777973 -0.583428 15 6 0 -0.753184 -1.298990 0.115601 16 1 0 -0.472044 -1.274398 2.380482 17 1 0 -0.472177 1.274746 2.380341 18 1 0 -0.754864 2.391403 0.170560 19 1 0 -2.908650 1.165043 -0.061353 20 1 0 -2.908505 -1.165328 -0.061292 21 1 0 -0.754618 -2.391367 0.170917 22 1 0 -2.072923 1.167798 -1.607052 23 1 0 -2.072731 -1.168113 -1.606952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0307461 1.1568011 1.0533920 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7900638522 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= 225 RedAO= T EigKep= 8.68D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000840 -0.000030 Ang= 0.10 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=329173426. 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) = -500.600408476 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 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 0.005654585 -0.000005326 0.004373488 2 6 -0.009968930 -0.014527865 0.000189648 3 6 -0.009944274 0.014561859 0.000176408 4 1 -0.002082537 0.000001518 -0.000357141 5 1 0.001789824 0.003177942 0.001428535 6 1 0.001790870 -0.003185763 0.001426322 7 1 -0.000537785 0.000002153 -0.001200414 8 8 0.002563506 0.003695797 -0.000419619 9 8 0.002564310 -0.003694103 -0.000424276 10 6 0.002396748 -0.009773523 -0.006467832 11 6 0.002406565 0.009780596 -0.006468886 12 6 0.005676075 -0.002276519 0.004342601 13 6 -0.001230263 -0.001179027 0.000281623 14 6 -0.001232483 0.001180833 0.000284319 15 6 0.005635040 0.002241030 0.004367424 16 1 -0.002256417 -0.000126969 0.000450099 17 1 -0.002259336 0.000126426 0.000450663 18 1 0.001068375 -0.000109668 -0.001314234 19 1 -0.001316685 0.000410440 0.000299139 20 1 -0.001315663 -0.000411765 0.000301335 21 1 0.001066774 0.000110581 -0.001314949 22 1 -0.000234926 0.000150520 -0.000202435 23 1 -0.000233373 -0.000149167 -0.000201817 ------------------------------------------------------------------- Cartesian Forces: Max 0.014561859 RMS 0.004127282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007066000 RMS 0.001522802 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.07D-03 DEPred=-2.34D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9531D-01 Trust test= 1.31D+00 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01048 0.01295 0.01607 0.02115 Eigenvalues --- 0.02262 0.02546 0.02833 0.03325 0.03916 Eigenvalues --- 0.04681 0.04773 0.04893 0.05183 0.05202 Eigenvalues --- 0.05292 0.05487 0.06275 0.06787 0.06914 Eigenvalues --- 0.07018 0.07130 0.07905 0.07946 0.07993 Eigenvalues --- 0.08682 0.08737 0.09009 0.09599 0.10686 Eigenvalues --- 0.11861 0.11974 0.12295 0.12509 0.15819 Eigenvalues --- 0.15821 0.17253 0.17285 0.19129 0.20648 Eigenvalues --- 0.25277 0.28511 0.29878 0.31381 0.32464 Eigenvalues --- 0.32815 0.33060 0.33444 0.33753 0.34042 Eigenvalues --- 0.34902 0.34996 0.35268 0.35278 0.36169 Eigenvalues --- 0.36603 0.36703 0.36824 0.39478 0.40511 Eigenvalues --- 0.41320 0.45813 0.53282 RFO step: Lambda=-1.31521491D-03 EMin= 5.96003617D-03 Quartic linear search produced a step of 0.67817. Iteration 1 RMS(Cart)= 0.02264180 RMS(Int)= 0.00070825 Iteration 2 RMS(Cart)= 0.00057176 RMS(Int)= 0.00043440 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00043440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08252 -0.00043 -0.00665 0.00052 -0.00613 2.07639 R2 2.07757 -0.00008 -0.00730 0.00144 -0.00586 2.07171 R3 2.66334 0.00185 0.00264 0.00551 0.00822 2.67156 R4 2.66335 0.00185 0.00262 0.00551 0.00820 2.67155 R5 2.99447 -0.00680 -0.01231 -0.02042 -0.03300 2.96147 R6 2.07622 -0.00044 -0.00175 -0.00149 -0.00324 2.07299 R7 2.66434 0.00475 0.00408 0.00817 0.01222 2.67656 R8 2.94748 -0.00405 -0.01371 -0.01263 -0.02640 2.92108 R9 2.07623 -0.00044 -0.00173 -0.00148 -0.00322 2.07301 R10 2.66433 0.00475 0.00412 0.00820 0.01231 2.67663 R11 2.94723 -0.00401 -0.01423 -0.01054 -0.02483 2.92240 R12 2.51488 0.00601 0.00021 0.00846 0.00907 2.52395 R13 2.87997 -0.00706 -0.00507 -0.01186 -0.01675 2.86322 R14 2.05177 0.00011 -0.00047 0.00032 -0.00015 2.05163 R15 2.87997 -0.00707 -0.00512 -0.01181 -0.01676 2.86321 R16 2.05178 0.00011 -0.00046 0.00032 -0.00015 2.05163 R17 2.92457 0.00207 0.00392 0.00597 0.00981 2.93438 R18 2.06693 -0.00018 -0.00025 -0.00040 -0.00064 2.06629 R19 2.93991 -0.00077 -0.00134 0.00231 0.00075 2.94066 R20 2.06245 0.00135 -0.00400 0.00504 0.00104 2.06349 R21 2.07136 0.00025 -0.00215 0.00219 0.00004 2.07140 R22 2.92458 0.00207 0.00394 0.00593 0.00980 2.93438 R23 2.06245 0.00135 -0.00401 0.00504 0.00104 2.06349 R24 2.07137 0.00025 -0.00215 0.00218 0.00004 2.07140 R25 2.06694 -0.00018 -0.00024 -0.00038 -0.00062 2.06632 A1 1.89419 0.00164 0.02403 0.00440 0.02845 1.92264 A2 1.92734 0.00000 -0.00545 -0.00150 -0.00698 1.92036 A3 1.92733 0.00000 -0.00542 -0.00149 -0.00695 1.92038 A4 1.90540 0.00021 -0.00471 -0.00144 -0.00615 1.89925 A5 1.90538 0.00021 -0.00472 -0.00141 -0.00612 1.89925 A6 1.90395 -0.00204 -0.00347 0.00142 -0.00239 1.90157 A7 1.91246 0.00083 0.00557 0.01769 0.02318 1.93565 A8 1.82585 0.00083 0.00179 0.00534 0.00707 1.83292 A9 1.90169 0.00120 0.00320 0.00474 0.00790 1.90959 A10 1.91482 -0.00086 -0.00536 -0.01145 -0.01698 1.89784 A11 1.91240 -0.00043 0.00862 -0.01100 -0.00290 1.90950 A12 1.99395 -0.00139 -0.01329 -0.00310 -0.01636 1.97759 A13 1.91239 0.00083 0.00558 0.01768 0.02318 1.93557 A14 1.82587 0.00083 0.00178 0.00531 0.00703 1.83290 A15 1.90166 0.00120 0.00327 0.00455 0.00778 1.90945 A16 1.91485 -0.00086 -0.00541 -0.01143 -0.01701 1.89784 A17 1.91244 -0.00043 0.00860 -0.01087 -0.00278 1.90966 A18 1.99396 -0.00139 -0.01329 -0.00304 -0.01629 1.97767 A19 1.91871 0.00015 -0.00238 -0.00902 -0.01182 1.90689 A20 1.91870 0.00015 -0.00239 -0.00901 -0.01183 1.90688 A21 1.99957 -0.00055 0.00017 -0.00021 -0.00035 1.99922 A22 2.16644 0.00015 0.00587 -0.00114 0.00224 2.16868 A23 2.11304 0.00043 0.00227 0.00228 0.00205 2.11509 A24 1.99954 -0.00054 0.00015 -0.00005 -0.00022 1.99931 A25 2.16646 0.00014 0.00590 -0.00121 0.00218 2.16864 A26 2.11305 0.00042 0.00227 0.00222 0.00199 2.11504 A27 1.88419 -0.00057 0.00395 0.00176 0.00596 1.89015 A28 1.84709 0.00057 0.00926 -0.00475 0.00452 1.85161 A29 1.93210 0.00008 0.02658 -0.02080 0.00585 1.93796 A30 1.91066 0.00007 -0.01467 -0.00006 -0.01479 1.89586 A31 1.94937 0.00015 -0.01199 0.01342 0.00070 1.95007 A32 1.93693 -0.00028 -0.01080 0.00929 -0.00217 1.93476 A33 1.91424 -0.00061 -0.00082 -0.00147 -0.00243 1.91181 A34 1.90503 0.00040 -0.00818 0.00375 -0.00438 1.90065 A35 1.91000 0.00023 0.00643 -0.00281 0.00367 1.91367 A36 1.93359 0.00082 0.00084 0.00305 0.00393 1.93752 A37 1.93465 -0.00057 -0.00143 0.00027 -0.00117 1.93349 A38 1.86552 -0.00024 0.00321 -0.00279 0.00042 1.86594 A39 1.91425 -0.00061 -0.00082 -0.00157 -0.00253 1.91172 A40 1.93358 0.00082 0.00082 0.00320 0.00406 1.93764 A41 1.93466 -0.00057 -0.00141 0.00018 -0.00124 1.93342 A42 1.90505 0.00040 -0.00820 0.00381 -0.00435 1.90071 A43 1.91000 0.00023 0.00645 -0.00286 0.00365 1.91365 A44 1.86550 -0.00024 0.00322 -0.00277 0.00046 1.86596 A45 1.88424 -0.00058 0.00403 0.00143 0.00571 1.88995 A46 1.84712 0.00056 0.00933 -0.00496 0.00437 1.85150 A47 1.93210 0.00009 0.02655 -0.02043 0.00620 1.93830 A48 1.91066 0.00007 -0.01470 -0.00005 -0.01481 1.89585 A49 1.94932 0.00015 -0.01203 0.01350 0.00073 1.95005 A50 1.93691 -0.00028 -0.01084 0.00935 -0.00215 1.93475 D1 -1.88375 0.00144 0.03082 0.02388 0.05467 -1.82909 D2 2.31825 -0.00071 0.00752 0.02028 0.02782 2.34607 D3 0.23743 0.00012 0.01820 0.02200 0.04019 0.27762 D4 1.88375 -0.00144 -0.03084 -0.02386 -0.05467 1.82908 D5 -2.31827 0.00071 -0.00754 -0.02024 -0.02779 -2.34606 D6 -0.23744 -0.00012 -0.01822 -0.02198 -0.04018 -0.27761 D7 -0.00002 0.00000 0.00004 0.00003 0.00007 0.00005 D8 2.05177 -0.00016 -0.00264 -0.00195 -0.00465 2.04713 D9 -2.09222 -0.00070 -0.01559 -0.00008 -0.01575 -2.10796 D10 -2.05180 0.00016 0.00266 0.00201 0.00474 -2.04707 D11 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 D12 2.13918 -0.00054 -0.01297 0.00190 -0.01108 2.12810 D13 2.09219 0.00070 0.01565 0.00011 0.01583 2.10802 D14 -2.13920 0.00054 0.01297 -0.00187 0.01111 -2.12809 D15 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D16 -0.14146 -0.00030 -0.01109 -0.01303 -0.02418 -0.16564 D17 -2.19163 -0.00130 -0.01599 -0.03103 -0.04673 -2.23836 D18 1.93645 0.00095 -0.01331 -0.00540 -0.01888 1.91756 D19 0.96011 0.00028 -0.00479 -0.00377 -0.00850 0.95160 D20 -1.08432 0.00020 0.00556 -0.00213 0.00344 -1.08089 D21 3.09873 0.00015 -0.00089 0.00100 0.00004 3.09877 D22 3.05236 0.00176 0.00890 0.01407 0.02304 3.07540 D23 1.00793 0.00167 0.01925 0.01571 0.03498 1.04291 D24 -1.09220 0.00163 0.01280 0.01884 0.03159 -1.06062 D25 -1.07442 -0.00072 -0.00109 -0.01178 -0.01264 -1.08705 D26 -3.11885 -0.00081 0.00927 -0.01014 -0.00070 -3.11955 D27 1.06421 -0.00085 0.00281 -0.00701 -0.00409 1.06011 D28 0.14148 0.00030 0.01112 0.01297 0.02415 0.16563 D29 2.19159 0.00130 0.01600 0.03095 0.04666 2.23825 D30 -1.93641 -0.00095 0.01325 0.00555 0.01899 -1.91742 D31 -0.96012 -0.00028 0.00476 0.00388 0.00859 -0.95153 D32 1.08436 -0.00019 -0.00555 0.00199 -0.00357 1.08079 D33 -3.09871 -0.00015 0.00087 -0.00099 -0.00005 -3.09876 D34 -3.05229 -0.00176 -0.00897 -0.01391 -0.02295 -3.07523 D35 -1.00781 -0.00168 -0.01928 -0.01580 -0.03511 -1.04291 D36 1.09231 -0.00163 -0.01286 -0.01878 -0.03159 1.06072 D37 1.07442 0.00071 0.00110 0.01176 0.01264 1.08706 D38 3.11890 0.00080 -0.00921 0.00987 0.00048 3.11938 D39 -1.06417 0.00085 -0.00279 0.00689 0.00400 -1.06017 D40 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00005 D41 -3.04460 -0.00032 -0.06481 -0.01130 -0.07624 -3.12084 D42 3.04466 0.00031 0.06487 0.01107 0.07606 3.12072 D43 0.00007 0.00000 0.00003 -0.00026 -0.00024 -0.00017 D44 1.01972 -0.00076 -0.00712 -0.00735 -0.01451 1.00521 D45 -0.98321 -0.00115 -0.01275 -0.00224 -0.01500 -0.99820 D46 -3.13547 -0.00094 0.02117 -0.02337 -0.00241 -3.13788 D47 -2.02822 -0.00104 -0.07022 -0.01782 -0.08795 -2.11617 D48 2.25204 -0.00143 -0.07584 -0.01270 -0.08844 2.16360 D49 0.09978 -0.00123 -0.04193 -0.03383 -0.07586 0.02392 D50 -1.01961 0.00075 0.00720 0.00674 0.01398 -1.00562 D51 0.98325 0.00115 0.01272 0.00205 0.01478 0.99803 D52 3.13558 0.00094 -0.02109 0.02304 0.00217 3.13775 D53 2.02825 0.00104 0.07031 0.01749 0.08772 2.11597 D54 -2.25208 0.00144 0.07583 0.01279 0.08852 -2.16356 D55 -0.09975 0.00123 0.04202 0.03379 0.07591 -0.02384 D56 1.09269 -0.00141 -0.00852 -0.00160 -0.01008 1.08261 D57 -3.06914 -0.00053 -0.01323 0.00362 -0.00951 -3.07865 D58 -1.03314 -0.00046 -0.01034 0.00081 -0.00943 -1.04257 D59 -0.93386 -0.00108 -0.01104 -0.00110 -0.01217 -0.94603 D60 1.18750 -0.00020 -0.01575 0.00412 -0.01161 1.17589 D61 -3.05969 -0.00013 -0.01285 0.00131 -0.01152 -3.07121 D62 -3.09352 -0.00113 0.02316 -0.02442 -0.00147 -3.09499 D63 -0.97216 -0.00025 0.01845 -0.01921 -0.00090 -0.97306 D64 1.06383 -0.00018 0.02134 -0.02201 -0.00082 1.06302 D65 0.00003 0.00000 0.00002 -0.00016 -0.00015 -0.00012 D66 2.10417 0.00063 -0.01023 0.00561 -0.00462 2.09955 D67 -2.11099 0.00048 -0.00660 0.00432 -0.00225 -2.11323 D68 -2.10410 -0.00062 0.01022 -0.00583 0.00439 -2.09971 D69 0.00005 0.00000 -0.00003 -0.00006 -0.00009 -0.00004 D70 2.06808 -0.00014 0.00361 -0.00135 0.00229 2.07036 D71 2.11103 -0.00048 0.00659 -0.00448 0.00209 2.11312 D72 -2.06801 0.00014 -0.00365 0.00129 -0.00239 -2.07040 D73 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 D74 -1.09283 0.00142 0.00836 0.00245 0.01077 -1.08205 D75 0.93380 0.00108 0.01099 0.00145 0.01249 0.94629 D76 3.09338 0.00113 -0.02330 0.02492 0.00182 3.09520 D77 3.06900 0.00054 0.01311 -0.00292 0.01009 3.07909 D78 -1.18756 0.00019 0.01575 -0.00392 0.01180 -1.17576 D79 0.97202 0.00025 -0.01855 0.01954 0.00113 0.97315 D80 1.03301 0.00047 0.01020 -0.00015 0.00996 1.04297 D81 3.05964 0.00013 0.01284 -0.00115 0.01167 3.07131 D82 -1.06397 0.00018 -0.02146 0.02232 0.00100 -1.06296 Item Value Threshold Converged? Maximum Force 0.007066 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.132889 0.001800 NO RMS Displacement 0.022766 0.001200 NO Predicted change in Energy=-1.287210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542319 0.653312 -0.090302 2 6 0 -2.468427 1.437678 -1.090500 3 6 0 -2.468606 -0.129465 -1.091434 4 1 0 -0.562528 0.652681 1.008289 5 1 0 -2.569414 1.829708 -2.110047 6 1 0 -2.569630 -0.520181 -2.111494 7 1 0 0.493596 0.653423 -0.449125 8 8 0 -1.196751 1.804259 -0.585946 9 8 0 -1.196974 -0.496920 -0.587295 10 6 0 -3.530269 -0.014756 1.148501 11 6 0 -3.529779 1.320863 1.149041 12 6 0 -3.641284 1.951037 -0.224320 13 6 0 -4.937486 1.432475 -0.904145 14 6 0 -4.938096 -0.123655 -0.904732 15 6 0 -3.642176 -0.643609 -0.225433 16 1 0 -3.439089 -0.626269 2.040929 17 1 0 -3.438300 1.931557 2.042000 18 1 0 -3.640410 3.043116 -0.169923 19 1 0 -5.801506 1.824143 -0.363380 20 1 0 -5.802362 -0.515169 -0.364252 21 1 0 -3.641977 -1.735753 -0.172006 22 1 0 -4.998237 1.821783 -1.927019 23 1 0 -4.999147 -0.512076 -1.927925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307709 0.000000 3 C 2.307723 1.567144 0.000000 4 H 1.098777 2.941698 2.941721 0.000000 5 H 3.093928 1.096978 2.210451 3.890630 0.000000 6 H 3.093912 2.210403 1.096990 3.890643 2.349889 7 H 1.096300 3.130495 3.130513 1.799849 3.677545 8 O 1.413728 1.416375 2.369055 2.066388 2.051276 9 O 1.413721 2.369068 1.416414 2.066395 3.100898 10 C 3.302846 2.872316 2.481451 3.045097 3.865673 11 C 3.302501 2.481060 2.872154 3.044808 3.435532 12 C 3.362385 1.545768 2.540777 3.561431 2.172462 13 C 4.537282 2.476087 2.927474 4.837948 2.686961 14 C 4.537602 2.927719 2.476545 4.838176 3.298343 15 C 3.362941 2.541217 1.546469 3.561835 3.289359 16 H 3.817165 3.874005 3.316678 3.313104 4.900894 17 H 3.816717 3.316192 3.873826 3.312725 4.243210 18 H 3.913524 2.190534 3.505365 4.071329 2.526554 19 H 5.394855 3.433289 3.931269 5.540820 3.673867 20 H 5.395225 3.931434 3.433874 5.541083 4.358693 21 H 3.914356 3.505925 2.191416 4.071942 4.197488 22 H 4.959240 2.692069 3.302213 5.445948 2.435723 23 H 4.959667 3.302629 2.692535 5.446246 3.379456 6 7 8 9 10 6 H 0.000000 7 H 3.677522 0.000000 8 O 3.100825 2.049492 0.000000 9 O 2.051319 2.049489 2.301180 0.000000 10 C 3.435964 4.380681 3.429640 2.947836 0.000000 11 C 3.865542 4.380315 2.947350 3.429457 1.335619 12 C 3.288887 4.339536 2.475492 3.478347 2.400271 13 C 3.298075 5.505508 3.772608 4.220710 2.878905 14 C 2.687590 5.505880 4.220917 3.773075 2.491908 15 C 2.173203 4.340154 3.478812 2.476182 1.515149 16 H 4.243799 4.827421 4.223272 3.457076 1.085675 17 H 4.900726 4.826918 3.456421 4.223060 2.143579 18 H 4.196827 4.783158 2.771157 4.321625 3.331810 19 H 4.358530 6.403612 4.610174 5.161317 3.290266 20 H 3.674702 6.404054 5.161449 4.610823 2.775112 21 H 2.527678 4.784132 4.322287 2.772221 2.172107 22 H 3.378899 5.805986 4.031139 4.649823 3.871257 23 H 2.436456 5.806502 4.650218 4.031630 3.445189 11 12 13 14 15 11 C 0.000000 12 C 1.515148 0.000000 13 C 2.491921 1.552807 0.000000 14 C 2.878884 2.539494 1.556130 0.000000 15 C 2.400200 2.594646 2.539410 1.552807 0.000000 16 H 2.143598 3.437258 3.893210 3.343137 2.275510 17 H 1.085676 2.275476 3.343114 3.893137 3.437193 18 H 2.172110 1.093434 2.194461 3.500340 3.687144 19 H 2.775148 2.168409 1.091953 2.198285 3.282002 20 H 3.290244 3.282074 2.198366 1.091951 2.168450 21 H 3.331764 3.687160 3.500291 2.194464 1.093450 22 H 3.445204 2.181103 1.096140 2.198504 3.288230 23 H 3.871230 3.288310 2.198455 1.096139 2.181090 16 17 18 19 20 16 H 0.000000 17 H 2.557826 0.000000 18 H 4.288681 2.483750 0.000000 19 H 4.167282 3.373741 2.488706 0.000000 20 H 3.373767 4.167171 4.168117 2.339313 0.000000 21 H 2.483788 4.288644 4.778870 4.168099 2.488784 22 H 4.916149 4.265978 2.534312 1.757901 2.924073 23 H 4.265985 4.916085 4.192389 2.923953 1.757907 21 22 23 21 H 0.000000 22 H 4.192323 0.000000 23 H 2.534275 2.333859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363982 -0.000250 0.241640 2 6 0 0.437465 0.783714 -0.758086 3 6 0 0.437376 -0.783429 -0.758562 4 1 0 2.344173 -0.000561 1.340238 5 1 0 0.336084 1.175441 -1.777710 6 1 0 0.336002 -1.174448 -1.778471 7 1 0 3.399766 -0.000185 -0.117561 8 8 0 1.709304 1.150516 -0.254102 9 8 0 1.709212 -1.150664 -0.254779 10 6 0 -0.623478 -0.668127 1.481727 11 6 0 -0.623065 0.667492 1.481876 12 6 0 -0.735106 1.297258 0.108372 13 6 0 -2.031526 0.778424 -0.570830 14 6 0 -2.032047 -0.777706 -0.570962 15 6 0 -0.735849 -1.297387 0.108017 16 1 0 -0.531938 -1.279374 2.374300 17 1 0 -0.531295 1.278452 2.374623 18 1 0 -0.734274 2.389354 0.162450 19 1 0 -2.895371 1.170201 -0.029863 20 1 0 -2.896094 -1.169112 -0.030053 21 1 0 -0.735568 -2.389515 0.161762 22 1 0 -2.092672 1.167431 -1.593795 23 1 0 -2.093448 -1.166428 -1.594019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396843 1.1667003 1.0594976 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3003007176 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= 225 RedAO= T EigKep= 8.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 0.000337 0.000078 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601945318 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0091 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 0.001182070 0.000005708 0.001455610 2 6 -0.003713728 -0.005739665 -0.000814694 3 6 -0.003862181 0.005628556 -0.000676392 4 1 0.000406027 -0.000002013 0.000907004 5 1 0.001173911 0.001303107 -0.000167018 6 1 0.001154022 -0.001323025 -0.000141257 7 1 0.001227445 -0.000001342 0.000338486 8 8 0.002802968 -0.000643559 -0.001106208 9 8 0.002743108 0.000642577 -0.001115923 10 6 0.000008104 -0.003187876 -0.001587993 11 6 -0.000016446 0.003200102 -0.001543879 12 6 -0.000657508 -0.001291674 0.003382344 13 6 -0.000887483 -0.000885070 0.000417190 14 6 -0.000833616 0.000894496 0.000389235 15 6 -0.000467172 0.001379577 0.003251211 16 1 -0.000393516 0.000240381 0.000370229 17 1 -0.000387485 -0.000239955 0.000369756 18 1 0.001415168 0.000007249 -0.001680346 19 1 -0.001171172 -0.000002985 -0.000001697 20 1 -0.001171136 0.000010030 0.000003165 21 1 0.001448101 0.000009984 -0.001705633 22 1 0.000001574 0.000254332 -0.000171863 23 1 -0.000001054 -0.000258934 -0.000171327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005739665 RMS 0.001676159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935018 RMS 0.000833355 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.54D-03 DEPred=-1.29D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 8.4853D-01 8.9307D-01 Trust test= 1.19D+00 RLast= 2.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.00933 0.01297 0.01590 0.02108 Eigenvalues --- 0.02264 0.02551 0.02778 0.03322 0.03924 Eigenvalues --- 0.04711 0.04808 0.04887 0.05067 0.05208 Eigenvalues --- 0.05304 0.05428 0.06142 0.06717 0.06953 Eigenvalues --- 0.07052 0.07298 0.07883 0.07937 0.08008 Eigenvalues --- 0.08366 0.08860 0.08974 0.09790 0.10618 Eigenvalues --- 0.11802 0.11913 0.12245 0.12488 0.15832 Eigenvalues --- 0.15991 0.17186 0.17210 0.19024 0.22983 Eigenvalues --- 0.25286 0.28496 0.29169 0.31594 0.32464 Eigenvalues --- 0.32787 0.33060 0.33182 0.33742 0.34034 Eigenvalues --- 0.34902 0.35002 0.35259 0.35278 0.35743 Eigenvalues --- 0.36558 0.36756 0.36824 0.38629 0.40497 Eigenvalues --- 0.41266 0.46655 0.49889 RFO step: Lambda=-4.83174670D-04 EMin= 5.96803122D-03 Quartic linear search produced a step of 0.27133. Iteration 1 RMS(Cart)= 0.01198548 RMS(Int)= 0.00015517 Iteration 2 RMS(Cart)= 0.00014724 RMS(Int)= 0.00009484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07639 0.00090 -0.00166 0.00242 0.00076 2.07714 R2 2.07171 0.00105 -0.00159 0.00216 0.00057 2.07228 R3 2.67156 0.00037 0.00223 -0.00009 0.00215 2.67371 R4 2.67155 0.00038 0.00222 -0.00008 0.00216 2.67370 R5 2.96147 -0.00378 -0.00895 -0.01117 -0.02021 2.94126 R6 2.07299 0.00051 -0.00088 0.00084 -0.00004 2.07295 R7 2.67656 0.00394 0.00332 0.00747 0.01078 2.68734 R8 2.92108 0.00178 -0.00716 0.01261 0.00542 2.92649 R9 2.07301 0.00050 -0.00087 0.00079 -0.00009 2.07292 R10 2.67663 0.00389 0.00334 0.00733 0.01067 2.68730 R11 2.92240 0.00153 -0.00674 0.00812 0.00136 2.92377 R12 2.52395 0.00142 0.00246 -0.00118 0.00138 2.52533 R13 2.86322 -0.00175 -0.00455 -0.00299 -0.00750 2.85572 R14 2.05163 0.00014 -0.00004 0.00010 0.00006 2.05169 R15 2.86321 -0.00175 -0.00455 -0.00307 -0.00758 2.85563 R16 2.05163 0.00014 -0.00004 0.00010 0.00006 2.05169 R17 2.93438 0.00156 0.00266 0.00279 0.00545 2.93983 R18 2.06629 -0.00008 -0.00017 -0.00012 -0.00029 2.06600 R19 2.94066 -0.00075 0.00020 -0.00197 -0.00178 2.93888 R20 2.06349 0.00092 0.00028 0.00117 0.00146 2.06495 R21 2.07140 0.00025 0.00001 0.00069 0.00070 2.07211 R22 2.93438 0.00156 0.00266 0.00285 0.00551 2.93989 R23 2.06349 0.00092 0.00028 0.00117 0.00146 2.06494 R24 2.07140 0.00025 0.00001 0.00070 0.00071 2.07211 R25 2.06632 -0.00009 -0.00017 -0.00017 -0.00034 2.06598 A1 1.92264 -0.00061 0.00772 -0.00337 0.00435 1.92698 A2 1.92036 0.00087 -0.00189 0.00492 0.00304 1.92340 A3 1.92038 0.00086 -0.00189 0.00489 0.00302 1.92339 A4 1.89925 0.00083 -0.00167 0.00121 -0.00040 1.89885 A5 1.89925 0.00083 -0.00166 0.00119 -0.00042 1.89883 A6 1.90157 -0.00280 -0.00065 -0.00899 -0.00986 1.89171 A7 1.93565 0.00038 0.00629 0.00711 0.01339 1.94903 A8 1.83292 -0.00038 0.00192 -0.00133 0.00052 1.83344 A9 1.90959 0.00018 0.00214 -0.00121 0.00092 1.91052 A10 1.89784 -0.00074 -0.00461 -0.00893 -0.01358 1.88426 A11 1.90950 -0.00014 -0.00079 0.00241 0.00142 1.91092 A12 1.97759 0.00071 -0.00444 0.00206 -0.00233 1.97526 A13 1.93557 0.00038 0.00629 0.00725 0.01353 1.94910 A14 1.83290 -0.00039 0.00191 -0.00128 0.00056 1.83346 A15 1.90945 0.00022 0.00211 -0.00075 0.00135 1.91080 A16 1.89784 -0.00073 -0.00461 -0.00897 -0.01363 1.88421 A17 1.90966 -0.00017 -0.00075 0.00203 0.00107 1.91073 A18 1.97767 0.00069 -0.00442 0.00185 -0.00253 1.97514 A19 1.90689 0.00172 -0.00321 0.00201 -0.00152 1.90537 A20 1.90688 0.00174 -0.00321 0.00203 -0.00150 1.90538 A21 1.99922 -0.00028 -0.00010 -0.00100 -0.00117 1.99805 A22 2.16868 -0.00027 0.00061 -0.00293 -0.00279 2.16589 A23 2.11509 0.00054 0.00056 0.00405 0.00413 2.11923 A24 1.99931 -0.00031 -0.00006 -0.00131 -0.00145 1.99787 A25 2.16864 -0.00025 0.00059 -0.00277 -0.00264 2.16600 A26 2.11504 0.00056 0.00054 0.00419 0.00426 2.11930 A27 1.89015 0.00021 0.00162 0.00333 0.00498 1.89513 A28 1.85161 0.00045 0.00123 0.00175 0.00298 1.85458 A29 1.93796 -0.00081 0.00159 -0.01227 -0.01070 1.92726 A30 1.89586 -0.00017 -0.00401 -0.00145 -0.00547 1.89039 A31 1.95007 0.00030 0.00019 0.00787 0.00803 1.95810 A32 1.93476 0.00004 -0.00059 0.00066 0.00007 1.93483 A33 1.91181 -0.00035 -0.00066 -0.00187 -0.00257 1.90925 A34 1.90065 0.00065 -0.00119 0.00374 0.00256 1.90321 A35 1.91367 -0.00011 0.00100 -0.00050 0.00051 1.91418 A36 1.93752 0.00021 0.00107 -0.00085 0.00022 1.93774 A37 1.93349 -0.00020 -0.00032 0.00045 0.00015 1.93364 A38 1.86594 -0.00017 0.00011 -0.00087 -0.00076 1.86519 A39 1.91172 -0.00032 -0.00069 -0.00161 -0.00233 1.90939 A40 1.93764 0.00018 0.00110 -0.00116 -0.00006 1.93758 A41 1.93342 -0.00019 -0.00034 0.00063 0.00031 1.93373 A42 1.90071 0.00065 -0.00118 0.00355 0.00238 1.90309 A43 1.91365 -0.00013 0.00099 -0.00041 0.00059 1.91425 A44 1.86596 -0.00016 0.00012 -0.00091 -0.00079 1.86517 A45 1.88995 0.00024 0.00155 0.00401 0.00559 1.89554 A46 1.85150 0.00047 0.00119 0.00217 0.00335 1.85485 A47 1.93830 -0.00087 0.00168 -0.01313 -0.01147 1.92683 A48 1.89585 -0.00020 -0.00402 -0.00144 -0.00546 1.89038 A49 1.95005 0.00031 0.00020 0.00777 0.00794 1.95799 A50 1.93475 0.00006 -0.00058 0.00058 -0.00001 1.93474 D1 -1.82909 0.00032 0.01483 0.02004 0.03488 -1.79421 D2 2.34607 0.00002 0.00755 0.02039 0.02791 2.37398 D3 0.27762 0.00016 0.01091 0.02343 0.03426 0.31188 D4 1.82908 -0.00032 -0.01483 -0.02003 -0.03488 1.79420 D5 -2.34606 -0.00003 -0.00754 -0.02043 -0.02794 -2.37400 D6 -0.27761 -0.00016 -0.01090 -0.02345 -0.03427 -0.31188 D7 0.00005 -0.00001 0.00002 -0.00007 -0.00005 0.00001 D8 2.04713 -0.00090 -0.00126 -0.00777 -0.00910 2.03803 D9 -2.10796 -0.00018 -0.00427 -0.00672 -0.01105 -2.11901 D10 -2.04707 0.00089 0.00129 0.00769 0.00904 -2.03803 D11 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D12 2.12810 0.00071 -0.00301 0.00103 -0.00197 2.12613 D13 2.10802 0.00017 0.00430 0.00667 0.01101 2.11904 D14 -2.12809 -0.00072 0.00301 -0.00104 0.00196 -2.12613 D15 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D16 -0.16564 -0.00041 -0.00656 -0.01473 -0.02134 -0.18698 D17 -2.23836 -0.00028 -0.01268 -0.01790 -0.03051 -2.26887 D18 1.91756 -0.00005 -0.00512 -0.01594 -0.02117 1.89640 D19 0.95160 0.00009 -0.00231 -0.00050 -0.00280 0.94880 D20 -1.08089 -0.00004 0.00093 -0.00133 -0.00042 -1.08130 D21 3.09877 0.00009 0.00001 0.00368 0.00366 3.10244 D22 3.07540 0.00058 0.00625 0.00902 0.01528 3.09068 D23 1.04291 0.00045 0.00949 0.00819 0.01766 1.06057 D24 -1.06062 0.00058 0.00857 0.01320 0.02174 -1.03888 D25 -1.08705 0.00002 -0.00343 0.00070 -0.00263 -1.08968 D26 -3.11955 -0.00012 -0.00019 -0.00013 -0.00024 -3.11979 D27 1.06011 0.00001 -0.00111 0.00488 0.00384 1.06395 D28 0.16563 0.00041 0.00655 0.01476 0.02136 0.18699 D29 2.23825 0.00028 0.01266 0.01811 0.03069 2.26894 D30 -1.91742 0.00001 0.00515 0.01548 0.02074 -1.89668 D31 -0.95153 -0.00009 0.00233 0.00023 0.00255 -0.94898 D32 1.08079 0.00004 -0.00097 0.00162 0.00067 1.08146 D33 -3.09876 -0.00008 -0.00001 -0.00372 -0.00371 -3.10247 D34 -3.07523 -0.00059 -0.00623 -0.00952 -0.01576 -3.09099 D35 -1.04291 -0.00046 -0.00953 -0.00813 -0.01764 -1.06055 D36 1.06072 -0.00059 -0.00857 -0.01348 -0.02202 1.03871 D37 1.08706 0.00000 0.00343 -0.00073 0.00259 1.08965 D38 3.11938 0.00013 0.00013 0.00066 0.00071 3.12009 D39 -1.06017 0.00000 0.00109 -0.00469 -0.00367 -1.06384 D40 0.00005 0.00001 0.00002 -0.00014 -0.00012 -0.00007 D41 -3.12084 0.00031 -0.02069 -0.00628 -0.02689 3.13545 D42 3.12072 -0.00029 0.02064 0.00667 0.02723 -3.13524 D43 -0.00017 0.00001 -0.00006 0.00052 0.00046 0.00029 D44 1.00521 -0.00020 -0.00394 0.00000 -0.00394 1.00127 D45 -0.99820 -0.00078 -0.00407 -0.00390 -0.00796 -1.00616 D46 -3.13788 -0.00092 -0.00066 -0.00872 -0.00935 3.13595 D47 -2.11617 0.00009 -0.02386 -0.00648 -0.03039 -2.14656 D48 2.16360 -0.00049 -0.02400 -0.01038 -0.03441 2.12920 D49 0.02392 -0.00063 -0.02058 -0.01521 -0.03580 -0.01188 D50 -1.00562 0.00024 0.00379 0.00139 0.00519 -1.00044 D51 0.99803 0.00079 0.00401 0.00443 0.00843 1.00646 D52 3.13775 0.00093 0.00059 0.00943 0.00999 -3.13544 D53 2.11597 -0.00005 0.02380 0.00724 0.03108 2.14704 D54 -2.16356 0.00049 0.02402 0.01028 0.03432 -2.12924 D55 -0.02384 0.00063 0.02060 0.01527 0.03588 0.01204 D56 1.08261 -0.00034 -0.00274 0.00006 -0.00265 1.07996 D57 -3.07865 0.00010 -0.00258 0.00020 -0.00237 -3.08102 D58 -1.04257 0.00020 -0.00256 0.00101 -0.00153 -1.04410 D59 -0.94603 -0.00073 -0.00330 -0.00400 -0.00730 -0.95334 D60 1.17589 -0.00029 -0.00315 -0.00387 -0.00702 1.16887 D61 -3.07121 -0.00018 -0.00313 -0.00305 -0.00618 -3.07739 D62 -3.09499 -0.00102 -0.00040 -0.01331 -0.01371 -3.10870 D63 -0.97306 -0.00058 -0.00024 -0.01318 -0.01343 -0.98649 D64 1.06302 -0.00048 -0.00022 -0.01236 -0.01259 1.05043 D65 -0.00012 -0.00001 -0.00004 0.00037 0.00032 0.00020 D66 2.09955 0.00071 -0.00125 0.00300 0.00174 2.10129 D67 -2.11323 0.00049 -0.00061 0.00153 0.00092 -2.11232 D68 -2.09971 -0.00072 0.00119 -0.00253 -0.00133 -2.10104 D69 -0.00004 0.00000 -0.00002 0.00011 0.00008 0.00004 D70 2.07036 -0.00021 0.00062 -0.00136 -0.00074 2.06963 D71 2.11312 -0.00051 0.00057 -0.00119 -0.00062 2.11250 D72 -2.07040 0.00021 -0.00065 0.00144 0.00079 -2.06961 D73 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 D74 -1.08205 0.00029 0.00292 -0.00188 0.00102 -1.08103 D75 0.94629 0.00072 0.00339 0.00320 0.00658 0.95287 D76 3.09520 0.00102 0.00049 0.01233 0.01282 3.10802 D77 3.07909 -0.00014 0.00274 -0.00168 0.00105 3.08013 D78 -1.17576 0.00029 0.00320 0.00340 0.00661 -1.16915 D79 0.97315 0.00059 0.00031 0.01253 0.01285 0.98600 D80 1.04297 -0.00024 0.00270 -0.00239 0.00029 1.04327 D81 3.07131 0.00019 0.00317 0.00269 0.00585 3.07717 D82 -1.06296 0.00049 0.00027 0.01182 0.01210 -1.05086 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.058170 0.001800 NO RMS Displacement 0.011993 0.001200 NO Predicted change in Energy=-3.215464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542896 0.652902 -0.083877 2 6 0 -2.466810 1.432161 -1.102149 3 6 0 -2.467399 -0.124286 -1.102575 4 1 0 -0.593311 0.652608 1.014143 5 1 0 -2.563137 1.837563 -2.116881 6 1 0 -2.564023 -0.529118 -2.117495 7 1 0 0.501334 0.652578 -0.418725 8 8 0 -1.187514 1.800754 -0.602292 9 8 0 -1.188407 -0.494148 -0.602943 10 6 0 -3.523132 -0.014760 1.143066 11 6 0 -3.523289 1.321587 1.143951 12 6 0 -3.635137 1.948405 -0.226495 13 6 0 -4.941605 1.432166 -0.894933 14 6 0 -4.941372 -0.123020 -0.896062 15 6 0 -3.634925 -0.640060 -0.228128 16 1 0 -3.455692 -0.623976 2.039206 17 1 0 -3.455740 1.929732 2.040812 18 1 0 -3.625529 3.040777 -0.182967 19 1 0 -5.801655 1.823673 -0.346222 20 1 0 -5.801381 -0.515412 -0.347925 21 1 0 -3.625541 -1.732465 -0.185684 22 1 0 -5.012169 1.822088 -1.917342 23 1 0 -5.011844 -0.511568 -1.919001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312048 0.000000 3 C 2.312030 1.556447 0.000000 4 H 1.099178 2.931961 2.931939 0.000000 5 H 3.101274 1.096956 2.210619 3.884282 0.000000 6 H 3.101246 2.210654 1.096944 3.884242 2.366681 7 H 1.096603 3.143993 3.143970 1.803152 3.698500 8 O 1.414868 1.422081 2.365200 2.069826 2.046381 9 O 1.414864 2.365203 1.422059 2.069821 3.101414 10 C 3.291348 2.872348 2.483842 3.007633 3.870394 11 C 3.292027 2.484620 2.872686 3.008181 3.438190 12 C 3.355686 1.548634 2.535188 3.531428 2.176013 13 C 4.540232 2.483455 2.930418 4.812478 2.704555 14 C 4.539636 2.929935 2.482577 4.812081 3.315160 15 C 3.354580 2.534266 1.547190 3.530672 3.294653 16 H 3.823910 3.882485 3.331246 3.297522 4.912117 17 H 3.824821 3.332230 3.882871 3.298271 4.253428 18 H 3.900563 2.185216 3.493503 4.041135 2.513250 19 H 5.393892 3.441787 3.934955 5.508978 3.690992 20 H 5.393176 3.934623 3.440626 5.508493 4.376291 21 H 3.899108 3.492481 2.183626 4.040121 4.195632 22 H 4.970211 2.701007 3.305763 5.430249 2.457197 23 H 4.969424 3.304925 2.700137 5.429741 3.399080 6 7 8 9 10 6 H 0.000000 7 H 3.698464 0.000000 8 O 3.101438 2.050417 0.000000 9 O 2.046316 2.050400 2.294903 0.000000 10 C 3.437398 4.368164 3.434746 2.954539 0.000000 11 C 3.870701 4.368880 2.955471 3.435143 1.336347 12 C 3.295647 4.338953 2.480703 3.477682 2.396301 13 C 3.315749 5.519068 3.783477 4.228764 2.873865 14 C 2.703443 5.518374 4.228316 3.782645 2.486196 15 C 2.174591 4.337728 3.476693 2.479361 1.511181 16 H 4.252321 4.830018 4.242813 3.484019 1.085706 17 H 4.912496 4.831032 3.485324 4.243281 2.142788 18 H 4.196825 4.773895 2.767202 4.314121 3.332440 19 H 4.376675 6.411270 4.621298 5.169164 3.284735 20 H 3.689451 6.410415 5.168858 4.620067 2.768415 21 H 2.511326 4.772194 4.312909 2.765349 2.174068 22 H 3.400243 5.832008 4.044478 4.659802 3.867472 23 H 2.455919 5.831055 4.658977 4.043635 3.440833 11 12 13 14 15 11 C 0.000000 12 C 1.511136 0.000000 13 C 2.486141 1.555690 0.000000 14 C 2.873934 2.538773 1.555186 0.000000 15 C 2.396480 2.588465 2.538929 1.555722 0.000000 16 H 2.142723 3.432600 3.878766 3.327762 2.274464 17 H 1.085709 2.274469 3.327757 3.878933 3.432786 18 H 2.174115 1.093281 2.196948 3.499937 3.681125 19 H 2.768331 2.173405 1.092724 2.198186 3.283084 20 H 3.284807 3.282948 2.198066 1.092722 2.173342 21 H 3.332509 3.681109 3.499993 2.196899 1.093270 22 H 3.440753 2.184293 1.096512 2.198060 3.288224 23 H 3.867548 3.288065 2.198125 1.096513 2.184369 16 17 18 19 20 16 H 0.000000 17 H 2.553708 0.000000 18 H 4.289208 2.491674 0.000000 19 H 4.145454 3.348507 2.498703 0.000000 20 H 3.348497 4.145699 4.172292 2.339085 0.000000 21 H 2.491532 4.289266 4.773243 4.172213 2.498364 22 H 4.905111 4.254532 2.532989 1.758325 2.924009 23 H 4.254603 4.905255 4.189850 2.924172 1.758312 21 22 23 21 H 0.000000 22 H 4.190015 0.000000 23 H 2.533143 2.333657 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359404 0.000518 0.262222 2 6 0 0.439316 0.777917 -0.764657 3 6 0 0.439494 -0.778529 -0.763700 4 1 0 2.304467 0.001174 1.360025 5 1 0 0.346969 1.182370 -1.780139 6 1 0 0.347251 -1.184311 -1.778648 7 1 0 3.405003 0.000414 -0.068323 8 8 0 1.716361 1.147589 -0.259866 9 8 0 1.716600 -1.147313 -0.258476 10 6 0 -0.625531 -0.667532 1.477476 11 6 0 -0.626350 0.668815 1.477170 12 6 0 -0.732862 1.294360 0.105718 13 6 0 -2.036311 0.776879 -0.567635 14 6 0 -2.035308 -0.778307 -0.567378 15 6 0 -0.731369 -1.294105 0.106391 16 1 0 -0.561483 -1.275917 2.374429 17 1 0 -0.562794 1.277790 2.373760 18 1 0 -0.723971 2.386774 0.148312 19 1 0 -2.898806 1.168447 -0.022819 20 1 0 -2.897374 -1.170638 -0.022437 21 1 0 -0.721622 -2.386468 0.149846 22 1 0 -2.102856 1.165857 -1.590672 23 1 0 -2.101376 -1.167799 -1.590251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0447331 1.1641804 1.0588470 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1934474959 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= 225 RedAO= T EigKep= 8.31D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000326 0.001099 -0.000186 Ang= 0.13 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=329173426. 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) = -500.602352627 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0091 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 -0.001361426 -0.000008314 -0.000492359 2 6 -0.001346942 -0.001063267 0.000587600 3 6 -0.001020296 0.001282409 0.000305404 4 1 0.000560934 0.000001537 0.000536410 5 1 0.000278632 0.000388169 -0.000081035 6 1 0.000310153 -0.000356436 -0.000124559 7 1 0.000766538 0.000003149 0.000637982 8 8 0.001598150 -0.000580647 -0.000758410 9 8 0.001683477 0.000587649 -0.000745279 10 6 -0.000504538 -0.002058991 0.000099102 11 6 -0.000455771 0.002042638 0.000036321 12 6 -0.000528457 -0.000149310 0.000524681 13 6 -0.000192713 -0.000298343 0.000009257 14 6 -0.000268511 0.000290174 0.000062108 15 6 -0.000937471 -0.000047805 0.000828578 16 1 0.000241358 0.000024146 0.000150625 17 1 0.000231268 -0.000031133 0.000152546 18 1 0.000900855 0.000012962 -0.000855702 19 1 -0.000505190 0.000011577 -0.000040339 20 1 -0.000507232 -0.000020740 -0.000046903 21 1 0.000855367 -0.000033942 -0.000821342 22 1 0.000097413 0.000178058 0.000018015 23 1 0.000104403 -0.000173540 0.000017300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058991 RMS 0.000685917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714620 RMS 0.000345129 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.07D-04 DEPred=-3.22D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.4270D+00 4.7290D-01 Trust test= 1.27D+00 RLast= 1.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00799 0.01293 0.01827 0.02109 Eigenvalues --- 0.02251 0.02558 0.02796 0.03326 0.03938 Eigenvalues --- 0.04503 0.04718 0.04871 0.05096 0.05193 Eigenvalues --- 0.05305 0.05420 0.05854 0.06719 0.06992 Eigenvalues --- 0.07081 0.07333 0.07863 0.07916 0.07994 Eigenvalues --- 0.08383 0.08851 0.08977 0.09955 0.10503 Eigenvalues --- 0.11723 0.11860 0.12212 0.12463 0.15805 Eigenvalues --- 0.15999 0.17196 0.17333 0.18974 0.23198 Eigenvalues --- 0.25165 0.28481 0.28795 0.31692 0.32464 Eigenvalues --- 0.32859 0.33060 0.33254 0.33817 0.34093 Eigenvalues --- 0.34902 0.34973 0.35267 0.35278 0.35755 Eigenvalues --- 0.36489 0.36819 0.36826 0.38847 0.40481 Eigenvalues --- 0.41200 0.43429 0.49242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-4.76557220D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40101 -0.40101 Iteration 1 RMS(Cart)= 0.00766036 RMS(Int)= 0.00007924 Iteration 2 RMS(Cart)= 0.00008490 RMS(Int)= 0.00004070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07714 0.00051 0.00030 0.00092 0.00123 2.07837 R2 2.07228 0.00054 0.00023 0.00084 0.00107 2.07334 R3 2.67371 -0.00036 0.00086 -0.00197 -0.00112 2.67259 R4 2.67370 -0.00037 0.00087 -0.00199 -0.00113 2.67257 R5 2.94126 -0.00073 -0.00811 -0.00117 -0.00929 2.93197 R6 2.07295 0.00019 -0.00002 0.00010 0.00008 2.07303 R7 2.68734 0.00129 0.00432 0.00096 0.00529 2.69264 R8 2.92649 0.00036 0.00217 -0.00660 -0.00444 2.92206 R9 2.07292 0.00022 -0.00003 0.00020 0.00017 2.07309 R10 2.68730 0.00135 0.00428 0.00124 0.00552 2.69282 R11 2.92377 0.00087 0.00055 0.00431 0.00485 2.92862 R12 2.52533 0.00171 0.00055 0.00512 0.00569 2.53102 R13 2.85572 0.00004 -0.00301 0.00036 -0.00264 2.85308 R14 2.05169 0.00013 0.00002 0.00032 0.00034 2.05203 R15 2.85563 0.00006 -0.00304 0.00061 -0.00242 2.85321 R16 2.05169 0.00012 0.00003 0.00030 0.00033 2.05202 R17 2.93983 0.00061 0.00218 0.00089 0.00308 2.94290 R18 2.06600 -0.00001 -0.00012 0.00004 -0.00007 2.06593 R19 2.93888 0.00012 -0.00072 0.00169 0.00098 2.93986 R20 2.06495 0.00038 0.00058 0.00031 0.00090 2.06585 R21 2.07211 0.00004 0.00028 -0.00022 0.00006 2.07217 R22 2.93989 0.00060 0.00221 0.00070 0.00292 2.94280 R23 2.06494 0.00038 0.00058 0.00032 0.00090 2.06585 R24 2.07211 0.00004 0.00028 -0.00022 0.00006 2.07217 R25 2.06598 0.00001 -0.00014 0.00015 0.00001 2.06599 A1 1.92698 -0.00072 0.00174 -0.00585 -0.00412 1.92287 A2 1.92340 0.00039 0.00122 0.00174 0.00300 1.92639 A3 1.92339 0.00039 0.00121 0.00179 0.00303 1.92643 A4 1.89885 0.00025 -0.00016 0.00108 0.00098 1.89983 A5 1.89883 0.00026 -0.00017 0.00115 0.00104 1.89987 A6 1.89171 -0.00057 -0.00395 0.00020 -0.00396 1.88775 A7 1.94903 0.00008 0.00537 0.00032 0.00570 1.95473 A8 1.83344 -0.00029 0.00021 -0.00039 -0.00025 1.83319 A9 1.91052 0.00019 0.00037 0.00176 0.00213 1.91264 A10 1.88426 -0.00028 -0.00545 -0.00223 -0.00766 1.87660 A11 1.91092 -0.00024 0.00057 -0.00289 -0.00237 1.90855 A12 1.97526 0.00054 -0.00094 0.00356 0.00266 1.97792 A13 1.94910 0.00008 0.00543 0.00002 0.00545 1.95455 A14 1.83346 -0.00027 0.00022 -0.00050 -0.00035 1.83311 A15 1.91080 0.00010 0.00054 0.00065 0.00120 1.91200 A16 1.88421 -0.00030 -0.00547 -0.00210 -0.00754 1.87666 A17 1.91073 -0.00018 0.00043 -0.00202 -0.00164 1.90909 A18 1.97514 0.00058 -0.00101 0.00403 0.00306 1.97820 A19 1.90537 0.00053 -0.00061 -0.00273 -0.00360 1.90178 A20 1.90538 0.00049 -0.00060 -0.00276 -0.00362 1.90176 A21 1.99805 -0.00027 -0.00047 -0.00054 -0.00101 1.99704 A22 2.16589 0.00002 -0.00112 -0.00023 -0.00141 2.16448 A23 2.11923 0.00026 0.00166 0.00082 0.00242 2.12165 A24 1.99787 -0.00022 -0.00058 0.00023 -0.00036 1.99750 A25 2.16600 -0.00002 -0.00106 -0.00067 -0.00179 2.16421 A26 2.11930 0.00023 0.00171 0.00049 0.00214 2.12144 A27 1.89513 0.00023 0.00200 0.00075 0.00276 1.89789 A28 1.85458 -0.00007 0.00119 -0.00192 -0.00074 1.85385 A29 1.92726 -0.00049 -0.00429 -0.00742 -0.01170 1.91555 A30 1.89039 -0.00001 -0.00219 0.00083 -0.00137 1.88902 A31 1.95810 0.00012 0.00322 0.00407 0.00730 1.96540 A32 1.93483 0.00022 0.00003 0.00346 0.00346 1.93830 A33 1.90925 0.00002 -0.00103 0.00075 -0.00028 1.90897 A34 1.90321 0.00028 0.00103 0.00153 0.00255 1.90577 A35 1.91418 -0.00023 0.00020 -0.00199 -0.00179 1.91239 A36 1.93774 0.00004 0.00009 -0.00019 -0.00010 1.93764 A37 1.93364 -0.00006 0.00006 0.00069 0.00076 1.93440 A38 1.86519 -0.00005 -0.00030 -0.00084 -0.00114 1.86404 A39 1.90939 -0.00003 -0.00093 0.00015 -0.00079 1.90860 A40 1.93758 0.00009 -0.00002 0.00051 0.00049 1.93806 A41 1.93373 -0.00008 0.00012 0.00032 0.00044 1.93417 A42 1.90309 0.00027 0.00096 0.00197 0.00293 1.90602 A43 1.91425 -0.00019 0.00024 -0.00222 -0.00198 1.91226 A44 1.86517 -0.00006 -0.00032 -0.00075 -0.00106 1.86411 A45 1.89554 0.00016 0.00224 -0.00090 0.00135 1.89689 A46 1.85485 -0.00012 0.00134 -0.00295 -0.00161 1.85324 A47 1.92683 -0.00039 -0.00460 -0.00547 -0.01006 1.91677 A48 1.89038 0.00005 -0.00219 0.00079 -0.00141 1.88897 A49 1.95799 0.00011 0.00318 0.00442 0.00761 1.96560 A50 1.93474 0.00020 -0.00001 0.00374 0.00371 1.93845 D1 -1.79421 -0.00006 0.01399 0.01399 0.02800 -1.76621 D2 2.37398 0.00043 0.01119 0.01944 0.03060 2.40457 D3 0.31188 0.00030 0.01374 0.01736 0.03104 0.34292 D4 1.79420 0.00006 -0.01399 -0.01396 -0.02797 1.76623 D5 -2.37400 -0.00042 -0.01120 -0.01934 -0.03051 -2.40450 D6 -0.31188 -0.00029 -0.01374 -0.01730 -0.03099 -0.34288 D7 0.00001 0.00001 -0.00002 0.00012 0.00010 0.00011 D8 2.03803 -0.00046 -0.00365 -0.00265 -0.00633 2.03169 D9 -2.11901 0.00012 -0.00443 0.00220 -0.00225 -2.12127 D10 -2.03803 0.00047 0.00362 0.00284 0.00650 -2.03153 D11 -0.00001 0.00000 -0.00001 0.00007 0.00006 0.00005 D12 2.12613 0.00058 -0.00079 0.00492 0.00414 2.13028 D13 2.11904 -0.00011 0.00442 -0.00211 0.00233 2.12137 D14 -2.12613 -0.00058 0.00079 -0.00488 -0.00410 -2.13023 D15 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D16 -0.18698 -0.00024 -0.00856 -0.01018 -0.01875 -0.20572 D17 -2.26887 -0.00005 -0.01223 -0.00925 -0.02147 -2.29034 D18 1.89640 0.00011 -0.00849 -0.00632 -0.01484 1.88155 D19 0.94880 0.00008 -0.00112 -0.00023 -0.00136 0.94745 D20 -1.08130 0.00001 -0.00017 -0.00056 -0.00073 -1.08204 D21 3.10244 0.00007 0.00147 0.00056 0.00199 3.10443 D22 3.09068 0.00015 0.00613 -0.00056 0.00557 3.09625 D23 1.06057 0.00008 0.00708 -0.00089 0.00619 1.06676 D24 -1.03888 0.00014 0.00872 0.00022 0.00892 -1.02996 D25 -1.08968 -0.00002 -0.00105 -0.00308 -0.00409 -1.09377 D26 -3.11979 -0.00009 -0.00010 -0.00342 -0.00346 -3.12325 D27 1.06395 -0.00003 0.00154 -0.00230 -0.00074 1.06321 D28 0.18699 0.00023 0.00857 0.01006 0.01864 0.20563 D29 2.26894 0.00004 0.01231 0.00880 0.02109 2.29004 D30 -1.89668 -0.00003 0.00832 0.00737 0.01572 -1.88096 D31 -0.94898 -0.00008 0.00102 0.00090 0.00193 -0.94705 D32 1.08146 -0.00002 0.00027 -0.00016 0.00011 1.08157 D33 -3.10247 -0.00007 -0.00149 -0.00048 -0.00194 -3.10440 D34 -3.09099 -0.00013 -0.00632 0.00175 -0.00456 -3.09555 D35 -1.06055 -0.00006 -0.00707 0.00069 -0.00638 -1.06693 D36 1.03871 -0.00012 -0.00883 0.00038 -0.00843 1.03028 D37 1.08965 0.00000 0.00104 0.00317 0.00417 1.09382 D38 3.12009 0.00006 0.00029 0.00211 0.00235 3.12244 D39 -1.06384 0.00001 -0.00147 0.00180 0.00030 -1.06353 D40 -0.00007 -0.00002 -0.00005 0.00034 0.00029 0.00022 D41 3.13545 0.00029 -0.01078 0.00845 -0.00230 3.13316 D42 -3.13524 -0.00033 0.01092 -0.00937 0.00151 -3.13372 D43 0.00029 -0.00003 0.00018 -0.00126 -0.00108 -0.00079 D44 1.00127 -0.00021 -0.00158 -0.00311 -0.00469 0.99657 D45 -1.00616 -0.00017 -0.00319 0.00042 -0.00276 -1.00892 D46 3.13595 -0.00052 -0.00375 -0.00774 -0.01148 3.12446 D47 -2.14656 0.00010 -0.01219 0.00631 -0.00590 -2.15246 D48 2.12920 0.00014 -0.01380 0.00984 -0.00396 2.12524 D49 -0.01188 -0.00021 -0.01436 0.00168 -0.01269 -0.02457 D50 -1.00044 0.00012 0.00208 -0.00030 0.00178 -0.99865 D51 1.00646 0.00016 0.00338 -0.00174 0.00163 1.00810 D52 -3.13544 0.00051 0.00401 0.00587 0.00987 -3.12557 D53 2.14704 -0.00018 0.01246 -0.00817 0.00432 2.15136 D54 -2.12924 -0.00014 0.01376 -0.00961 0.00417 -2.12507 D55 0.01204 0.00021 0.01439 -0.00199 0.01241 0.02444 D56 1.07996 -0.00007 -0.00106 0.00193 0.00087 1.08083 D57 -3.08102 0.00017 -0.00095 0.00312 0.00217 -3.07885 D58 -1.04410 0.00014 -0.00061 0.00186 0.00125 -1.04285 D59 -0.95334 -0.00029 -0.00293 0.00164 -0.00128 -0.95462 D60 1.16887 -0.00005 -0.00282 0.00283 0.00002 1.16889 D61 -3.07739 -0.00008 -0.00248 0.00157 -0.00091 -3.07830 D62 -3.10870 -0.00058 -0.00550 -0.00626 -0.01176 -3.12046 D63 -0.98649 -0.00034 -0.00539 -0.00507 -0.01046 -0.99696 D64 1.05043 -0.00037 -0.00505 -0.00633 -0.01139 1.03904 D65 0.00020 0.00002 0.00013 -0.00090 -0.00077 -0.00056 D66 2.10129 0.00039 0.00070 0.00197 0.00267 2.10395 D67 -2.11232 0.00032 0.00037 0.00157 0.00194 -2.11038 D68 -2.10104 -0.00037 -0.00053 -0.00317 -0.00370 -2.10474 D69 0.00004 0.00000 0.00003 -0.00030 -0.00026 -0.00022 D70 2.06963 -0.00007 -0.00030 -0.00070 -0.00099 2.06863 D71 2.11250 -0.00029 -0.00025 -0.00245 -0.00270 2.10980 D72 -2.06961 0.00008 0.00032 0.00042 0.00074 -2.06887 D73 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 D74 -1.08103 0.00016 0.00041 0.00254 0.00294 -1.07810 D75 0.95287 0.00030 0.00264 0.00036 0.00299 0.95585 D76 3.10802 0.00060 0.00514 0.00885 0.01399 3.12201 D77 3.08013 -0.00010 0.00042 0.00059 0.00100 3.08113 D78 -1.16915 0.00004 0.00265 -0.00160 0.00105 -1.16810 D79 0.98600 0.00033 0.00515 0.00689 0.01205 0.99805 D80 1.04327 -0.00008 0.00012 0.00161 0.00173 1.04499 D81 3.07717 0.00006 0.00235 -0.00057 0.00177 3.07894 D82 -1.05086 0.00036 0.00485 0.00792 0.01278 -1.03808 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.049266 0.001800 NO RMS Displacement 0.007678 0.001200 NO Predicted change in Energy=-9.416314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548321 0.653832 -0.081425 2 6 0 -2.469010 1.430133 -1.105394 3 6 0 -2.468673 -0.121399 -1.106958 4 1 0 -0.619160 0.652781 1.016117 5 1 0 -2.567143 1.842035 -2.117378 6 1 0 -2.566529 -0.531133 -2.119888 7 1 0 0.503777 0.654425 -0.392655 8 8 0 -1.183289 1.799515 -0.614716 9 8 0 -1.182703 -0.491137 -0.616912 10 6 0 -3.520838 -0.017101 1.143011 11 6 0 -3.519494 1.322256 1.143101 12 6 0 -3.631501 1.947353 -0.226704 13 6 0 -4.941996 1.432053 -0.891765 14 6 0 -4.943684 -0.123653 -0.891617 15 6 0 -3.633812 -0.641118 -0.227133 16 1 0 -3.454751 -0.624689 2.040573 17 1 0 -3.452884 1.929348 2.040957 18 1 0 -3.611421 3.039893 -0.193038 19 1 0 -5.802020 1.825137 -0.343195 20 1 0 -5.804299 -0.515200 -0.342872 21 1 0 -3.614878 -1.733741 -0.194431 22 1 0 -5.012994 1.822011 -1.914167 23 1 0 -5.015550 -0.513418 -1.914029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310888 0.000000 3 C 2.310942 1.551532 0.000000 4 H 1.099826 2.920108 2.920189 0.000000 5 H 3.103639 1.096999 2.210366 3.876565 0.000000 6 H 3.103649 2.210265 1.097034 3.876651 2.373170 7 H 1.097167 3.153916 3.153980 1.801563 3.716940 8 O 1.414275 1.424881 2.363139 2.071921 2.043246 9 O 1.414263 2.363150 1.424981 2.071934 3.100285 10 C 3.284091 2.873353 2.486019 2.980701 3.872475 11 C 3.282397 2.484127 2.872478 2.979305 3.436258 12 C 3.346686 1.546286 2.531156 3.506383 2.172234 13 C 4.535048 2.482197 2.928626 4.788966 2.703728 14 C 4.536531 2.929840 2.484362 4.789970 3.318791 15 C 3.349385 2.533414 1.549758 3.508272 3.298009 16 H 3.819009 3.884725 3.336556 3.274449 4.915398 17 H 3.816796 3.334179 3.883762 3.272600 4.252519 18 H 3.884370 2.174587 3.483517 4.014223 2.495690 19 H 5.389047 3.441792 3.934913 5.484905 3.689504 20 H 5.390760 3.935722 3.444605 5.486046 4.380024 21 H 3.888064 3.486110 2.178563 4.016869 4.193048 22 H 4.965570 2.698061 3.301817 5.409199 2.454360 23 H 4.967599 3.303959 2.700300 5.410547 3.403558 6 7 8 9 10 6 H 0.000000 7 H 3.716943 0.000000 8 O 3.100131 2.051032 0.000000 9 O 2.043407 2.051053 2.290653 0.000000 10 C 3.438232 4.359672 3.442940 2.964610 0.000000 11 C 3.871729 4.357896 2.962356 3.441893 1.339358 12 C 3.295634 4.335866 2.483174 3.477802 2.397384 13 C 3.317412 5.523610 3.786775 4.231606 2.874031 14 C 2.706576 5.525324 4.232709 3.788863 2.485067 15 C 2.175709 4.338833 3.480226 2.486434 1.509786 16 H 4.255247 4.819406 4.252866 3.498894 1.085886 17 H 4.914491 4.816956 3.495786 4.251674 2.144665 18 H 4.190081 4.760794 2.759017 4.306566 3.337431 19 H 4.379160 6.413742 4.626776 5.174759 3.287316 20 H 3.693398 6.415787 5.175475 4.629776 2.769503 21 H 2.500536 4.765076 4.309659 2.763698 2.178175 22 H 3.400705 5.840635 4.044220 4.658825 3.867195 23 H 2.457721 5.843065 4.660911 4.046445 3.438894 11 12 13 14 15 11 C 0.000000 12 C 1.509854 0.000000 13 C 2.485206 1.557317 0.000000 14 C 2.873856 2.540276 1.555707 0.000000 15 C 2.396966 2.588472 2.539905 1.557265 0.000000 16 H 2.144817 3.433248 3.878233 3.326515 2.274824 17 H 1.085883 2.274756 3.326502 3.877794 3.432821 18 H 2.178072 1.093243 2.200864 3.502994 3.681237 19 H 2.769818 2.177075 1.093199 2.198930 3.285881 20 H 3.287049 3.286139 2.199236 1.093200 2.177215 21 H 3.337246 3.681273 3.502823 2.200949 1.093276 22 H 3.439067 2.184436 1.096546 2.199096 3.288652 23 H 3.867031 3.289080 2.198929 1.096543 2.184291 16 17 18 19 20 16 H 0.000000 17 H 2.554037 0.000000 18 H 4.294499 2.499835 0.000000 19 H 4.146525 3.348653 2.509363 0.000000 20 H 3.348608 4.145794 4.179695 2.340338 0.000000 21 H 2.500177 4.294348 4.773636 4.179873 2.510068 22 H 4.904531 4.253053 2.531783 1.757988 2.925352 23 H 4.252923 4.904176 4.190395 2.924875 1.758028 21 22 23 21 H 0.000000 22 H 4.189939 0.000000 23 H 2.531420 2.335430 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352448 -0.001299 0.272954 2 6 0 0.439118 0.776561 -0.763532 3 6 0 0.438662 -0.774969 -0.765945 4 1 0 2.274200 -0.002911 1.369993 5 1 0 0.348032 1.189067 -1.775929 6 1 0 0.347434 -1.184100 -1.779737 7 1 0 3.406623 -0.001084 -0.031165 8 8 0 1.721688 1.145006 -0.263983 9 8 0 1.721103 -1.145644 -0.267431 10 6 0 -0.628615 -0.671350 1.476927 11 6 0 -0.626579 0.668006 1.477761 12 6 0 -0.729012 1.293909 0.107574 13 6 0 -2.035253 0.779654 -0.566602 14 6 0 -2.037747 -0.776051 -0.567319 15 6 0 -0.732659 -1.294561 0.105709 16 1 0 -0.568903 -1.279461 2.374581 17 1 0 -0.565718 1.274573 2.376379 18 1 0 -0.708594 2.386419 0.141975 19 1 0 -2.898757 1.172887 -0.023634 20 1 0 -2.902250 -1.167448 -0.024611 21 1 0 -0.714511 -2.387211 0.137938 22 1 0 -2.099145 1.170206 -1.589245 23 1 0 -2.102910 -1.165220 -1.590407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0444279 1.1634201 1.0590270 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1204891152 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= 225 RedAO= T EigKep= 8.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000781 0.000471 0.000429 Ang= -0.12 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=329173426. 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) = -500.602456076 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0092 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 -0.000722571 0.000026782 -0.000180446 2 6 0.000617204 0.000472329 -0.000219435 3 6 -0.000140577 -0.001026312 0.000452360 4 1 0.000237072 -0.000005368 0.000190419 5 1 0.000039318 -0.000141183 -0.000133470 6 1 -0.000042920 0.000062409 -0.000021873 7 1 0.000160729 -0.000007454 0.000316991 8 8 0.000657385 -0.000324851 -0.000496176 9 8 0.000431617 0.000307942 -0.000531200 10 6 -0.000319512 0.001017943 0.000547917 11 6 -0.000454280 -0.000977584 0.000726955 12 6 -0.001035323 0.000285172 0.000073071 13 6 -0.000040926 -0.000013586 0.000036819 14 6 0.000159751 0.000036191 -0.000093261 15 6 -0.000078241 0.000202390 -0.000637621 16 1 0.000231948 0.000061734 -0.000008760 17 1 0.000259817 -0.000048645 -0.000013367 18 1 -0.000030223 0.000006332 0.000057990 19 1 -0.000062830 -0.000045312 0.000010947 20 1 -0.000060734 0.000068872 0.000026256 21 1 0.000097078 0.000055034 -0.000037941 22 1 0.000056320 0.000006684 -0.000034113 23 1 0.000039897 -0.000019519 -0.000032063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035323 RMS 0.000362066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192663 RMS 0.000176226 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.03D-04 DEPred=-9.42D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4270D+00 3.0758D-01 Trust test= 1.10D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00597 0.00654 0.01293 0.01766 0.02109 Eigenvalues --- 0.02259 0.02574 0.02839 0.03339 0.03951 Eigenvalues --- 0.04537 0.04731 0.04865 0.05128 0.05182 Eigenvalues --- 0.05301 0.05420 0.05739 0.06701 0.07042 Eigenvalues --- 0.07225 0.07508 0.07862 0.07914 0.08074 Eigenvalues --- 0.08490 0.08865 0.09061 0.09559 0.10418 Eigenvalues --- 0.11710 0.11922 0.12251 0.12643 0.15807 Eigenvalues --- 0.15999 0.17218 0.17357 0.18956 0.22773 Eigenvalues --- 0.25350 0.28478 0.29553 0.31593 0.32464 Eigenvalues --- 0.32868 0.33060 0.33309 0.33821 0.34043 Eigenvalues --- 0.34903 0.34985 0.35263 0.35278 0.35780 Eigenvalues --- 0.36434 0.36823 0.36856 0.38940 0.40493 Eigenvalues --- 0.41136 0.42405 0.51805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.23820861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01340 0.06461 -0.07802 Iteration 1 RMS(Cart)= 0.00370798 RMS(Int)= 0.00002035 Iteration 2 RMS(Cart)= 0.00001925 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 0.00018 0.00008 0.00075 0.00083 2.07920 R2 2.07334 0.00006 0.00006 0.00042 0.00048 2.07382 R3 2.67259 -0.00017 0.00015 -0.00057 -0.00043 2.67217 R4 2.67257 -0.00015 0.00015 -0.00054 -0.00039 2.67218 R5 2.93197 0.00031 -0.00170 0.00128 -0.00042 2.93155 R6 2.07303 0.00007 0.00000 0.00012 0.00012 2.07314 R7 2.69264 0.00028 0.00091 0.00093 0.00184 2.69448 R8 2.92206 0.00119 0.00036 0.00895 0.00931 2.93137 R9 2.07309 0.00000 0.00000 -0.00003 -0.00003 2.07306 R10 2.69282 0.00010 0.00091 0.00054 0.00145 2.69427 R11 2.92862 -0.00004 0.00017 -0.00581 -0.00564 2.92298 R12 2.53102 -0.00077 0.00018 -0.00051 -0.00032 2.53069 R13 2.85308 0.00070 -0.00062 0.00129 0.00067 2.85375 R14 2.05203 -0.00003 0.00001 -0.00003 -0.00002 2.05200 R15 2.85321 0.00065 -0.00062 0.00098 0.00035 2.85357 R16 2.05202 -0.00002 0.00001 -0.00002 -0.00001 2.05201 R17 2.94290 -0.00005 0.00047 -0.00024 0.00023 2.94313 R18 2.06593 0.00001 -0.00002 0.00007 0.00004 2.06597 R19 2.93986 -0.00013 -0.00013 -0.00003 -0.00015 2.93971 R20 2.06585 0.00004 0.00013 0.00034 0.00047 2.06632 R21 2.07217 0.00003 0.00006 0.00013 0.00019 2.07236 R22 2.94280 -0.00003 0.00047 0.00000 0.00047 2.94327 R23 2.06585 0.00004 0.00013 0.00034 0.00046 2.06631 R24 2.07217 0.00003 0.00006 0.00014 0.00020 2.07237 R25 2.06599 -0.00005 -0.00003 -0.00008 -0.00011 2.06588 A1 1.92287 -0.00030 0.00028 -0.00315 -0.00287 1.92000 A2 1.92639 0.00014 0.00028 0.00145 0.00174 1.92813 A3 1.92643 0.00012 0.00028 0.00138 0.00167 1.92809 A4 1.89983 0.00003 -0.00002 0.00066 0.00066 1.90049 A5 1.89987 0.00003 -0.00002 0.00058 0.00058 1.90045 A6 1.88775 -0.00002 -0.00082 -0.00088 -0.00177 1.88597 A7 1.95473 0.00001 0.00112 -0.00096 0.00016 1.95489 A8 1.83319 -0.00012 0.00004 -0.00083 -0.00082 1.83237 A9 1.91264 -0.00024 0.00010 -0.00115 -0.00105 1.91160 A10 1.87660 -0.00011 -0.00116 -0.00110 -0.00226 1.87433 A11 1.90855 0.00007 0.00008 0.00068 0.00074 1.90929 A12 1.97792 0.00039 -0.00015 0.00333 0.00320 1.98112 A13 1.95455 0.00002 0.00113 -0.00054 0.00059 1.95514 A14 1.83311 -0.00015 0.00004 -0.00068 -0.00067 1.83244 A15 1.91200 -0.00003 0.00012 0.00029 0.00041 1.91241 A16 1.87666 -0.00008 -0.00116 -0.00126 -0.00242 1.87424 A17 1.90909 -0.00006 0.00006 -0.00051 -0.00047 1.90862 A18 1.97820 0.00030 -0.00016 0.00271 0.00257 1.98077 A19 1.90178 0.00006 -0.00017 -0.00118 -0.00144 1.90033 A20 1.90176 0.00016 -0.00017 -0.00113 -0.00139 1.90037 A21 1.99704 0.00011 -0.00010 0.00044 0.00033 1.99737 A22 2.16448 -0.00011 -0.00024 -0.00068 -0.00094 2.16354 A23 2.12165 0.00001 0.00035 0.00028 0.00062 2.12227 A24 1.99750 -0.00005 -0.00012 -0.00061 -0.00073 1.99677 A25 2.16421 -0.00002 -0.00023 -0.00008 -0.00033 2.16388 A26 2.12144 0.00007 0.00036 0.00075 0.00109 2.12253 A27 1.89789 0.00006 0.00043 -0.00049 -0.00006 1.89784 A28 1.85385 -0.00010 0.00022 -0.00145 -0.00123 1.85261 A29 1.91555 0.00003 -0.00099 -0.00036 -0.00135 1.91420 A30 1.88902 0.00003 -0.00045 0.00054 0.00009 1.88910 A31 1.96540 -0.00003 0.00072 0.00080 0.00153 1.96693 A32 1.93830 0.00000 0.00005 0.00082 0.00087 1.93917 A33 1.90897 -0.00004 -0.00020 -0.00040 -0.00060 1.90837 A34 1.90577 0.00004 0.00023 0.00114 0.00137 1.90714 A35 1.91239 0.00000 0.00002 -0.00074 -0.00073 1.91167 A36 1.93764 -0.00004 0.00002 -0.00007 -0.00005 1.93759 A37 1.93440 0.00003 0.00002 -0.00005 -0.00003 1.93437 A38 1.86404 0.00001 -0.00007 0.00014 0.00007 1.86411 A39 1.90860 0.00008 -0.00019 0.00043 0.00023 1.90884 A40 1.93806 -0.00017 0.00000 -0.00102 -0.00102 1.93704 A41 1.93417 0.00008 0.00003 0.00046 0.00050 1.93467 A42 1.90602 0.00007 0.00023 0.00056 0.00078 1.90680 A43 1.91226 -0.00010 0.00002 -0.00044 -0.00042 1.91184 A44 1.86411 0.00003 -0.00008 0.00001 -0.00007 1.86404 A45 1.89689 0.00023 0.00045 0.00175 0.00221 1.89910 A46 1.85324 0.00005 0.00024 -0.00006 0.00018 1.85342 A47 1.91677 -0.00024 -0.00103 -0.00312 -0.00415 1.91263 A48 1.88897 -0.00011 -0.00045 0.00062 0.00017 1.88914 A49 1.96560 0.00002 0.00072 0.00037 0.00110 1.96670 A50 1.93845 0.00005 0.00005 0.00049 0.00053 1.93898 D1 -1.76621 -0.00005 0.00310 0.00990 0.01300 -1.75320 D2 2.40457 0.00021 0.00259 0.01247 0.01504 2.41962 D3 0.34292 0.00016 0.00309 0.01191 0.01498 0.35790 D4 1.76623 0.00004 -0.00310 -0.00993 -0.01303 1.75320 D5 -2.40450 -0.00023 -0.00259 -0.01259 -0.01517 -2.41967 D6 -0.34288 -0.00018 -0.00309 -0.01198 -0.01505 -0.35793 D7 0.00011 -0.00003 0.00000 -0.00019 -0.00020 -0.00009 D8 2.03169 -0.00019 -0.00079 -0.00236 -0.00317 2.02853 D9 -2.12127 0.00006 -0.00089 0.00061 -0.00028 -2.12155 D10 -2.03153 0.00017 0.00079 0.00209 0.00289 -2.02864 D11 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D12 2.13028 0.00025 -0.00010 0.00289 0.00280 2.13308 D13 2.12137 -0.00010 0.00089 -0.00077 0.00013 2.12149 D14 -2.13023 -0.00026 0.00010 -0.00294 -0.00285 -2.13308 D15 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00003 D16 -0.20572 -0.00009 -0.00192 -0.00699 -0.00891 -0.21464 D17 -2.29034 0.00001 -0.00267 -0.00492 -0.00758 -2.29792 D18 1.88155 -0.00025 -0.00185 -0.00709 -0.00895 1.87260 D19 0.94745 -0.00004 -0.00024 -0.00050 -0.00075 0.94670 D20 -1.08204 -0.00006 -0.00004 -0.00013 -0.00018 -1.08221 D21 3.10443 -0.00002 0.00031 -0.00006 0.00024 3.10467 D22 3.09625 -0.00014 0.00127 -0.00201 -0.00074 3.09550 D23 1.06676 -0.00016 0.00146 -0.00163 -0.00017 1.06659 D24 -1.02996 -0.00012 0.00182 -0.00156 0.00025 -1.02971 D25 -1.09377 0.00002 -0.00026 -0.00076 -0.00100 -1.09477 D26 -3.12325 0.00001 -0.00007 -0.00039 -0.00043 -3.12368 D27 1.06321 0.00005 0.00029 -0.00031 -0.00001 1.06320 D28 0.20563 0.00010 0.00192 0.00713 0.00905 0.21469 D29 2.29004 0.00001 0.00268 0.00554 0.00821 2.29825 D30 -1.88096 0.00007 0.00183 0.00572 0.00756 -1.87340 D31 -0.94705 0.00005 0.00022 -0.00043 -0.00020 -0.94725 D32 1.08157 0.00007 0.00005 0.00112 0.00117 1.08275 D33 -3.10440 0.00003 -0.00032 -0.00003 -0.00034 -3.10474 D34 -3.09555 0.00009 -0.00129 0.00039 -0.00090 -3.09645 D35 -1.06693 0.00010 -0.00146 0.00194 0.00048 -1.06645 D36 1.03028 0.00007 -0.00183 0.00079 -0.00104 1.02924 D37 1.09382 0.00003 0.00026 0.00058 0.00082 1.09464 D38 3.12244 0.00005 0.00009 0.00213 0.00220 3.12464 D39 -1.06353 0.00001 -0.00028 0.00098 0.00068 -1.06285 D40 0.00022 0.00004 -0.00001 -0.00051 -0.00052 -0.00030 D41 3.13316 0.00014 -0.00213 0.00673 0.00461 3.13776 D42 -3.13372 -0.00004 0.00214 -0.00549 -0.00336 -3.13708 D43 -0.00079 0.00006 0.00002 0.00175 0.00177 0.00098 D44 0.99657 0.00015 -0.00037 0.00249 0.00212 0.99869 D45 -1.00892 0.00003 -0.00066 0.00132 0.00067 -1.00825 D46 3.12446 0.00002 -0.00088 0.00001 -0.00087 3.12360 D47 -2.15246 0.00023 -0.00245 0.00733 0.00487 -2.14758 D48 2.12524 0.00011 -0.00274 0.00616 0.00342 2.12866 D49 -0.02457 0.00010 -0.00296 0.00485 0.00189 -0.02268 D50 -0.99865 0.00006 0.00043 0.00222 0.00265 -0.99600 D51 1.00810 -0.00001 0.00068 0.00054 0.00122 1.00931 D52 -3.12557 0.00000 0.00091 0.00249 0.00340 -3.12217 D53 2.15136 -0.00004 0.00248 -0.00482 -0.00233 2.14903 D54 -2.12507 -0.00010 0.00273 -0.00650 -0.00376 -2.12884 D55 0.02444 -0.00010 0.00297 -0.00455 -0.00158 0.02286 D56 1.08083 0.00005 -0.00020 -0.00213 -0.00232 1.07851 D57 -3.07885 0.00000 -0.00016 -0.00175 -0.00190 -3.08075 D58 -1.04285 0.00003 -0.00010 -0.00135 -0.00145 -1.04430 D59 -0.95462 0.00001 -0.00059 -0.00108 -0.00167 -0.95628 D60 1.16889 -0.00004 -0.00055 -0.00070 -0.00125 1.16764 D61 -3.07830 0.00000 -0.00049 -0.00030 -0.00079 -3.07909 D62 -3.12046 0.00002 -0.00123 -0.00300 -0.00422 -3.12468 D63 -0.99696 -0.00003 -0.00119 -0.00261 -0.00380 -1.00076 D64 1.03904 0.00001 -0.00113 -0.00221 -0.00335 1.03569 D65 -0.00056 -0.00004 0.00002 0.00123 0.00124 0.00068 D66 2.10395 -0.00001 0.00017 0.00155 0.00172 2.10567 D67 -2.11038 -0.00003 0.00010 0.00120 0.00129 -2.10909 D68 -2.10474 -0.00004 -0.00015 0.00011 -0.00004 -2.10478 D69 -0.00022 -0.00001 0.00000 0.00043 0.00043 0.00021 D70 2.06863 -0.00002 -0.00007 0.00008 0.00001 2.06864 D71 2.10980 -0.00005 -0.00008 0.00001 -0.00007 2.10973 D72 -2.06887 -0.00001 0.00007 0.00033 0.00040 -2.06846 D73 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 D74 -1.07810 -0.00029 0.00012 -0.00396 -0.00384 -1.08194 D75 0.95585 -0.00004 0.00055 -0.00165 -0.00110 0.95475 D76 3.12201 -0.00005 0.00119 -0.00044 0.00075 3.12276 D77 3.08113 -0.00017 0.00009 -0.00331 -0.00322 3.07791 D78 -1.16810 0.00007 0.00053 -0.00101 -0.00048 -1.16858 D79 0.99805 0.00006 0.00116 0.00021 0.00137 0.99943 D80 1.04499 -0.00019 0.00005 -0.00339 -0.00335 1.04164 D81 3.07894 0.00005 0.00048 -0.00108 -0.00060 3.07834 D82 -1.03808 0.00004 0.00112 0.00013 0.00125 -1.03684 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.023366 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-2.320039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550595 0.652339 -0.080656 2 6 0 -2.468515 1.429313 -1.107994 3 6 0 -2.469660 -0.121994 -1.107721 4 1 0 -0.630466 0.652532 1.016707 5 1 0 -2.567232 1.840301 -2.120361 6 1 0 -2.569060 -0.533424 -2.119794 7 1 0 0.505127 0.651442 -0.380290 8 8 0 -1.179303 1.797170 -0.622527 9 8 0 -1.181104 -0.491661 -0.622210 10 6 0 -3.519247 -0.015666 1.143153 11 6 0 -3.520342 1.323519 1.144538 12 6 0 -3.633514 1.948808 -0.225291 13 6 0 -4.944005 1.432623 -0.889954 14 6 0 -4.942600 -0.123003 -0.891862 15 6 0 -3.631780 -0.639165 -0.227654 16 1 0 -3.449014 -0.623149 2.040457 17 1 0 -3.450239 1.929565 2.042827 18 1 0 -3.612217 3.041398 -0.193332 19 1 0 -5.805193 1.823305 -0.341000 20 1 0 -5.803377 -0.516028 -0.343940 21 1 0 -3.610048 -1.731737 -0.196932 22 1 0 -5.015434 1.823798 -1.911967 23 1 0 -5.013354 -0.512103 -1.914717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310310 0.000000 3 C 2.310252 1.551308 0.000000 4 H 1.100266 2.914819 2.914742 0.000000 5 H 3.104589 1.097061 2.210330 3.873377 0.000000 6 H 3.104564 2.210472 1.097017 3.873278 2.373726 7 H 1.097420 3.158668 3.158594 1.800325 3.725670 8 O 1.414050 1.425856 2.362970 2.073284 2.042477 9 O 1.414058 2.362955 1.425745 2.073266 3.099008 10 C 3.279761 2.873964 2.485835 2.967749 3.873173 11 C 3.281917 2.488259 2.875085 2.969503 3.440210 12 C 3.347557 1.551213 2.534060 3.498741 2.177159 13 C 4.534960 2.485076 2.930297 4.780222 2.707241 14 C 4.533091 2.928736 2.482343 4.778974 3.317551 15 C 3.344143 2.531163 1.546773 3.496399 3.295960 16 H 3.811407 3.884163 3.334864 3.258779 4.915132 17 H 3.814239 3.337920 3.885407 3.261112 4.256736 18 H 3.885078 2.177953 3.485484 4.007708 2.499614 19 H 5.389782 3.446292 3.936729 5.476485 3.694700 20 H 5.387590 3.935662 3.442716 5.475026 4.379565 21 H 3.880411 3.482150 2.172854 4.004444 4.188854 22 H 4.965965 2.699776 3.303617 5.401569 2.457111 23 H 4.963459 3.300925 2.697000 5.399938 3.399942 6 7 8 9 10 6 H 0.000000 7 H 3.725642 0.000000 8 O 3.099178 2.051505 0.000000 9 O 2.042283 2.051484 2.288832 0.000000 10 C 3.437696 4.354480 3.446642 2.968163 0.000000 11 C 3.874150 4.356741 2.971082 3.447943 1.339186 12 C 3.299043 4.339992 2.490771 3.482491 2.396843 13 C 3.319369 5.528385 3.791753 4.234853 2.874196 14 C 2.703693 5.526228 4.233439 3.789125 2.485707 15 C 2.172729 4.336238 3.479410 2.486613 1.510141 16 H 4.253241 4.808308 4.254529 3.500071 1.085874 17 H 4.916320 4.811446 3.504111 4.256023 2.144318 18 H 4.192707 4.764385 2.766114 4.310076 3.337736 19 H 4.380735 6.418329 4.634523 5.178837 3.287868 20 H 3.689819 6.415725 5.177891 4.630706 2.771111 21 H 2.493393 4.758973 4.306139 2.760148 2.179213 22 H 3.403592 5.847824 4.047131 4.661213 3.867294 23 H 2.452975 5.844821 4.658588 4.044395 3.439386 11 12 13 14 15 11 C 0.000000 12 C 1.510042 0.000000 13 C 2.485533 1.557438 0.000000 14 C 2.874398 2.539769 1.555628 0.000000 15 C 2.397385 2.587975 2.540252 1.557512 0.000000 16 H 2.144125 3.432582 3.879240 3.328579 2.275519 17 H 1.085878 2.275592 3.328587 3.879765 3.433135 18 H 2.179323 1.093265 2.201613 3.503042 3.680776 19 H 2.770768 2.178379 1.093448 2.199007 3.286386 20 H 3.288122 3.286001 2.198611 1.093446 2.178192 21 H 3.337989 3.680729 3.503268 2.201510 1.093219 22 H 3.439158 2.184081 1.096646 2.199080 3.289012 23 H 3.867510 3.288496 2.199297 1.096648 2.184279 16 17 18 19 20 16 H 0.000000 17 H 2.552715 0.000000 18 H 4.294806 2.502563 0.000000 19 H 4.148259 3.352572 2.512907 0.000000 20 H 3.352588 4.149078 4.180807 2.339336 0.000000 21 H 2.502160 4.295019 4.773137 4.180639 2.512021 22 H 4.905393 4.254577 2.530865 1.758311 2.924782 23 H 4.254749 4.905836 4.189716 2.925359 1.758264 21 22 23 21 H 0.000000 22 H 4.190260 0.000000 23 H 2.531316 2.335903 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349499 0.001674 0.277836 2 6 0 0.439067 0.774635 -0.766343 3 6 0 0.439651 -0.776670 -0.763283 4 1 0 2.260774 0.003745 1.374517 5 1 0 0.348066 1.183694 -1.780213 6 1 0 0.348882 -1.190027 -1.775381 7 1 0 3.407605 0.001433 -0.013268 8 8 0 1.723908 1.144819 -0.271154 9 8 0 1.724658 -1.144008 -0.266725 10 6 0 -0.628186 -0.667490 1.478854 11 6 0 -0.630787 0.671693 1.477815 12 6 0 -0.733596 1.294396 0.105993 13 6 0 -2.038104 0.775538 -0.568291 14 6 0 -2.034948 -0.780087 -0.567383 15 6 0 -0.728956 -1.293574 0.108310 16 1 0 -0.564520 -1.273283 2.377789 17 1 0 -0.568612 1.279428 2.375547 18 1 0 -0.713778 2.387065 0.136153 19 1 0 -2.904130 1.166231 -0.027009 20 1 0 -2.899680 -1.173101 -0.025717 21 1 0 -0.706254 -2.386063 0.141176 22 1 0 -2.101719 1.164798 -1.591551 23 1 0 -2.097010 -1.171100 -1.590073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0434666 1.1623631 1.0588362 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9821329471 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= 225 RedAO= T EigKep= 8.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001276 0.000309 -0.000693 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=329173426. 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) = -500.602473708 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0092 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 -0.000380193 -0.000030736 0.000052610 2 6 -0.000035052 0.001107574 0.000600994 3 6 0.000929140 -0.000399446 -0.000250764 4 1 0.000005504 0.000006469 -0.000065818 5 1 -0.000187164 -0.000064988 0.000094963 6 1 -0.000082742 0.000167214 -0.000046156 7 1 -0.000134802 0.000008465 0.000077823 8 8 -0.000071535 -0.000114400 -0.000312082 9 8 0.000206608 0.000134804 -0.000270584 10 6 -0.000246390 0.000733693 0.000522356 11 6 -0.000076171 -0.000789786 0.000296879 12 6 0.000433329 -0.000156548 -0.000904768 13 6 0.000211386 0.000091503 -0.000148978 14 6 -0.000041055 -0.000121665 0.000017316 15 6 -0.000777831 -0.000459027 0.000004127 16 1 0.000147545 -0.000032846 -0.000052202 17 1 0.000113300 0.000015402 -0.000046497 18 1 -0.000080656 -0.000050876 0.000140912 19 1 0.000143364 -0.000051723 -0.000004150 20 1 0.000140609 0.000021241 -0.000024340 21 1 -0.000245287 -0.000030639 0.000267044 22 1 0.000003580 -0.000027311 0.000027027 23 1 0.000024514 0.000043628 0.000024286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107574 RMS 0.000317732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881707 RMS 0.000148326 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.76D-05 DEPred=-2.32D-05 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 1.4270D+00 1.3961D-01 Trust test= 7.60D-01 RLast= 4.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00459 0.00605 0.01294 0.01520 0.02110 Eigenvalues --- 0.02272 0.02638 0.02813 0.03430 0.04031 Eigenvalues --- 0.04729 0.04839 0.04871 0.05121 0.05180 Eigenvalues --- 0.05299 0.05425 0.05791 0.06700 0.07048 Eigenvalues --- 0.07113 0.07832 0.07860 0.07905 0.08414 Eigenvalues --- 0.08679 0.08730 0.09517 0.10283 0.10426 Eigenvalues --- 0.11714 0.12167 0.12267 0.15406 0.15998 Eigenvalues --- 0.16777 0.17232 0.17960 0.19171 0.22269 Eigenvalues --- 0.25381 0.28485 0.29392 0.31433 0.32464 Eigenvalues --- 0.32878 0.33060 0.33305 0.33843 0.34047 Eigenvalues --- 0.34913 0.35019 0.35274 0.35278 0.36172 Eigenvalues --- 0.36428 0.36828 0.36979 0.39329 0.40497 Eigenvalues --- 0.41250 0.43744 0.51118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-7.82181369D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86816 0.35756 -0.35529 0.12958 Iteration 1 RMS(Cart)= 0.00268035 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07920 -0.00007 0.00007 0.00025 0.00031 2.07952 R2 2.07382 -0.00015 0.00010 -0.00012 -0.00001 2.07381 R3 2.67217 -0.00012 -0.00048 0.00019 -0.00028 2.67188 R4 2.67218 -0.00014 -0.00048 0.00019 -0.00030 2.67188 R5 2.93155 0.00045 0.00058 0.00101 0.00159 2.93314 R6 2.07314 -0.00010 0.00001 -0.00010 -0.00010 2.07305 R7 2.69448 -0.00039 -0.00045 0.00060 0.00016 2.69463 R8 2.93137 -0.00069 -0.00293 -0.00060 -0.00352 2.92784 R9 2.07306 -0.00001 0.00005 -0.00006 -0.00001 2.07306 R10 2.69427 -0.00017 -0.00033 0.00071 0.00039 2.69466 R11 2.92298 0.00088 0.00166 0.00427 0.00593 2.92891 R12 2.53069 -0.00047 0.00115 -0.00219 -0.00105 2.52964 R13 2.85375 0.00040 0.00029 0.00063 0.00092 2.85467 R14 2.05200 -0.00002 0.00007 -0.00012 -0.00005 2.05195 R15 2.85357 0.00047 0.00039 0.00075 0.00114 2.85470 R16 2.05201 -0.00002 0.00007 -0.00013 -0.00006 2.05195 R17 2.94313 -0.00017 -0.00004 -0.00022 -0.00026 2.94287 R18 2.06597 -0.00005 0.00002 -0.00009 -0.00008 2.06590 R19 2.93971 0.00000 0.00047 -0.00062 -0.00015 2.93956 R20 2.06632 -0.00013 -0.00005 0.00011 0.00006 2.06638 R21 2.07236 -0.00003 -0.00010 0.00016 0.00006 2.07242 R22 2.94327 -0.00021 -0.00012 -0.00031 -0.00042 2.94285 R23 2.06631 -0.00013 -0.00005 0.00011 0.00007 2.06638 R24 2.07237 -0.00004 -0.00010 0.00015 0.00005 2.07242 R25 2.06588 0.00003 0.00006 -0.00004 0.00002 2.06591 A1 1.92000 -0.00002 -0.00111 -0.00035 -0.00146 1.91854 A2 1.92813 -0.00002 0.00005 0.00097 0.00103 1.92916 A3 1.92809 0.00000 0.00007 0.00099 0.00108 1.92917 A4 1.90049 -0.00010 0.00018 -0.00004 0.00014 1.90063 A5 1.90045 -0.00010 0.00021 -0.00002 0.00019 1.90064 A6 1.88597 0.00023 0.00062 -0.00160 -0.00098 1.88499 A7 1.95489 0.00001 -0.00047 -0.00016 -0.00063 1.95427 A8 1.83237 -0.00005 -0.00002 -0.00066 -0.00068 1.83169 A9 1.91160 0.00006 0.00050 -0.00052 -0.00002 1.91157 A10 1.87433 0.00004 0.00033 -0.00088 -0.00055 1.87379 A11 1.90929 -0.00011 -0.00082 0.00048 -0.00032 1.90897 A12 1.98112 0.00006 0.00048 0.00171 0.00219 1.98331 A13 1.95514 -0.00001 -0.00060 -0.00031 -0.00091 1.95423 A14 1.83244 -0.00001 -0.00006 -0.00070 -0.00076 1.83168 A15 1.91241 -0.00021 0.00004 -0.00096 -0.00092 1.91149 A16 1.87424 0.00000 0.00038 -0.00083 -0.00045 1.87380 A17 1.90862 0.00007 -0.00045 0.00086 0.00043 1.90906 A18 1.98077 0.00016 0.00068 0.00190 0.00257 1.98334 A19 1.90033 -0.00005 -0.00043 -0.00062 -0.00103 1.89931 A20 1.90037 -0.00016 -0.00044 -0.00064 -0.00106 1.89931 A21 1.99737 -0.00006 -0.00012 -0.00022 -0.00034 1.99703 A22 2.16354 0.00008 0.00017 -0.00004 0.00014 2.16368 A23 2.12227 -0.00002 -0.00007 0.00027 0.00021 2.12248 A24 1.99677 0.00014 0.00020 0.00013 0.00034 1.99711 A25 2.16388 -0.00004 -0.00002 -0.00024 -0.00024 2.16364 A26 2.12253 -0.00010 -0.00021 0.00011 -0.00009 2.12244 A27 1.89784 0.00016 -0.00001 0.00130 0.00129 1.89912 A28 1.85261 0.00002 -0.00039 0.00029 -0.00010 1.85251 A29 1.91420 -0.00011 -0.00108 0.00029 -0.00078 1.91342 A30 1.88910 -0.00008 0.00039 0.00003 0.00042 1.88953 A31 1.96693 -0.00002 0.00041 -0.00101 -0.00062 1.96631 A32 1.93917 0.00003 0.00066 -0.00078 -0.00013 1.93903 A33 1.90837 0.00012 0.00035 -0.00006 0.00029 1.90866 A34 1.90714 -0.00003 0.00006 0.00000 0.00007 1.90721 A35 1.91167 -0.00006 -0.00037 0.00033 -0.00005 1.91162 A36 1.93759 -0.00014 -0.00004 -0.00069 -0.00073 1.93685 A37 1.93437 0.00008 0.00015 0.00010 0.00025 1.93462 A38 1.86411 0.00004 -0.00017 0.00034 0.00017 1.86428 A39 1.90884 -0.00004 0.00009 -0.00033 -0.00024 1.90860 A40 1.93704 0.00002 0.00025 -0.00037 -0.00012 1.93692 A41 1.93467 0.00001 -0.00001 -0.00007 -0.00008 1.93459 A42 1.90680 -0.00007 0.00025 0.00019 0.00044 1.90724 A43 1.91184 0.00007 -0.00047 0.00022 -0.00024 1.91160 A44 1.86404 0.00001 -0.00013 0.00038 0.00025 1.86429 A45 1.89910 -0.00006 -0.00071 0.00057 -0.00015 1.89896 A46 1.85342 -0.00017 -0.00082 -0.00019 -0.00101 1.85241 A47 1.91263 0.00023 -0.00024 0.00124 0.00100 1.91363 A48 1.88914 0.00009 0.00037 0.00001 0.00038 1.88952 A49 1.96670 -0.00007 0.00054 -0.00089 -0.00036 1.96634 A50 1.93898 -0.00003 0.00077 -0.00068 0.00008 1.93906 D1 -1.75320 0.00001 0.00009 0.00936 0.00945 -1.74375 D2 2.41962 0.00011 0.00131 0.00921 0.01052 2.43014 D3 0.35790 0.00014 0.00059 0.01016 0.01078 0.36867 D4 1.75320 0.00000 -0.00008 -0.00935 -0.00943 1.74377 D5 -2.41967 -0.00008 -0.00127 -0.00918 -0.01045 -2.43012 D6 -0.35793 -0.00012 -0.00057 -0.01014 -0.01073 -0.36866 D7 -0.00009 0.00003 0.00005 0.00007 0.00012 0.00003 D8 2.02853 0.00002 0.00017 -0.00148 -0.00130 2.02722 D9 -2.12155 0.00010 0.00096 -0.00016 0.00081 -2.12074 D10 -2.02864 0.00002 -0.00009 0.00157 0.00148 -2.02717 D11 -0.00003 0.00000 0.00003 0.00002 0.00005 0.00002 D12 2.13308 0.00008 0.00082 0.00135 0.00217 2.13525 D13 2.12149 -0.00005 -0.00092 0.00020 -0.00072 2.12077 D14 -2.13308 -0.00007 -0.00081 -0.00135 -0.00215 -2.13522 D15 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00000 D16 -0.21464 -0.00004 -0.00029 -0.00614 -0.00641 -0.22105 D17 -2.29792 -0.00005 0.00011 -0.00519 -0.00508 -2.30300 D18 1.87260 0.00002 0.00057 -0.00626 -0.00567 1.86694 D19 0.94670 -0.00005 0.00015 0.00008 0.00024 0.94694 D20 -1.08221 -0.00004 -0.00009 -0.00074 -0.00083 -1.08304 D21 3.10467 -0.00003 -0.00006 -0.00013 -0.00019 3.10448 D22 3.09550 -0.00007 -0.00063 -0.00014 -0.00077 3.09474 D23 1.06659 -0.00006 -0.00087 -0.00097 -0.00184 1.06476 D24 -1.02971 -0.00005 -0.00084 -0.00036 -0.00120 -1.03091 D25 -1.09477 -0.00005 -0.00045 0.00020 -0.00025 -1.09502 D26 -3.12368 -0.00005 -0.00069 -0.00062 -0.00132 -3.12501 D27 1.06320 -0.00004 -0.00066 -0.00002 -0.00068 1.06252 D28 0.21469 0.00004 0.00025 0.00610 0.00633 0.22101 D29 2.29825 0.00002 -0.00030 0.00498 0.00468 2.30293 D30 -1.87340 0.00020 -0.00014 0.00668 0.00653 -1.86688 D31 -0.94725 0.00003 0.00013 0.00024 0.00037 -0.94688 D32 1.08275 0.00002 -0.00022 0.00043 0.00021 1.08296 D33 -3.10474 0.00001 0.00009 0.00017 0.00026 -3.10448 D34 -3.09645 0.00013 0.00113 0.00069 0.00182 -3.09464 D35 -1.06645 0.00013 0.00078 0.00088 0.00166 -1.06480 D36 1.02924 0.00011 0.00109 0.00062 0.00171 1.03095 D37 1.09464 -0.00002 0.00050 -0.00011 0.00039 1.09503 D38 3.12464 -0.00002 0.00015 0.00008 0.00023 3.12487 D39 -1.06285 -0.00003 0.00045 -0.00017 0.00028 -1.06257 D40 -0.00030 -0.00005 0.00015 0.00019 0.00034 0.00004 D41 3.13776 -0.00007 0.00236 0.00145 0.00380 3.14156 D42 -3.13708 -0.00007 -0.00274 -0.00184 -0.00457 3.14154 D43 0.00098 -0.00008 -0.00053 -0.00058 -0.00111 -0.00013 D44 0.99869 -0.00011 -0.00083 -0.00051 -0.00134 0.99735 D45 -1.00825 0.00007 0.00032 -0.00059 -0.00027 -1.00853 D46 3.12360 0.00010 -0.00127 0.00087 -0.00040 3.12319 D47 -2.14758 -0.00009 0.00196 0.00147 0.00344 -2.14414 D48 2.12866 0.00009 0.00311 0.00139 0.00451 2.13316 D49 -0.02268 0.00011 0.00153 0.00285 0.00437 -0.01830 D50 -0.99600 -0.00016 -0.00062 -0.00109 -0.00171 -0.99771 D51 1.00931 -0.00010 -0.00089 -0.00006 -0.00094 1.00838 D52 -3.12217 -0.00012 0.00048 -0.00171 -0.00122 -3.12339 D53 2.14903 -0.00015 -0.00275 -0.00232 -0.00508 2.14396 D54 -2.12884 -0.00009 -0.00301 -0.00129 -0.00430 -2.13314 D55 0.02286 -0.00011 -0.00164 -0.00294 -0.00458 0.01828 D56 1.07851 0.00026 0.00085 0.00195 0.00280 1.08130 D57 -3.08075 0.00014 0.00105 0.00107 0.00212 -3.07863 D58 -1.04430 0.00013 0.00067 0.00166 0.00233 -1.04197 D59 -0.95628 0.00010 0.00088 0.00028 0.00115 -0.95513 D60 1.16764 -0.00002 0.00108 -0.00061 0.00047 1.16812 D61 -3.07909 -0.00003 0.00070 -0.00001 0.00069 -3.07841 D62 -3.12468 0.00016 -0.00032 0.00205 0.00173 -3.12296 D63 -1.00076 0.00003 -0.00012 0.00117 0.00105 -0.99971 D64 1.03569 0.00003 -0.00050 0.00176 0.00126 1.03695 D65 0.00068 0.00005 -0.00038 -0.00040 -0.00077 -0.00010 D66 2.10567 -0.00005 0.00015 -0.00060 -0.00045 2.10522 D67 -2.10909 -0.00001 0.00015 -0.00042 -0.00027 -2.10935 D68 -2.10478 0.00011 -0.00066 0.00008 -0.00058 -2.10536 D69 0.00021 0.00001 -0.00013 -0.00013 -0.00026 -0.00004 D70 2.06864 0.00004 -0.00013 0.00006 -0.00007 2.06857 D71 2.10973 0.00010 -0.00052 0.00004 -0.00048 2.10925 D72 -2.06846 0.00000 0.00001 -0.00017 -0.00016 -2.06862 D73 -0.00004 0.00004 0.00001 0.00002 0.00003 -0.00001 D74 -1.08194 0.00004 0.00104 0.00006 0.00110 -1.08084 D75 0.95475 -0.00006 -0.00003 0.00062 0.00059 0.95534 D76 3.12276 -0.00011 0.00140 -0.00094 0.00046 3.12322 D77 3.07791 0.00009 0.00051 0.00060 0.00111 3.07902 D78 -1.16858 -0.00002 -0.00056 0.00116 0.00061 -1.16797 D79 0.99943 -0.00007 0.00087 -0.00040 0.00047 0.99990 D80 1.04164 0.00008 0.00079 -0.00010 0.00070 1.04234 D81 3.07834 -0.00003 -0.00028 0.00047 0.00019 3.07853 D82 -1.03684 -0.00008 0.00115 -0.00110 0.00005 -1.03678 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.016688 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-1.209483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552684 0.653279 -0.080067 2 6 0 -2.468973 1.430196 -1.108465 3 6 0 -2.469188 -0.121956 -1.109350 4 1 0 -0.639297 0.652685 1.016951 5 1 0 -2.569483 1.841222 -2.120584 6 1 0 -2.569783 -0.531768 -2.121957 7 1 0 0.505278 0.653299 -0.371672 8 8 0 -1.178286 1.797552 -0.626303 9 8 0 -1.178602 -0.490213 -0.627574 10 6 0 -3.519635 -0.016241 1.144279 11 6 0 -3.519181 1.322388 1.144841 12 6 0 -3.632302 1.947677 -0.225654 13 6 0 -4.942775 1.432193 -0.890576 14 6 0 -4.943317 -0.123355 -0.891185 15 6 0 -3.633124 -0.640182 -0.226783 16 1 0 -3.445590 -0.623368 2.041485 17 1 0 -3.444840 1.928668 2.042594 18 1 0 -3.610859 3.040211 -0.193230 19 1 0 -5.803978 1.823674 -0.342149 20 1 0 -5.804745 -0.514737 -0.343041 21 1 0 -3.612242 -1.732764 -0.195414 22 1 0 -5.013372 1.822871 -1.912869 23 1 0 -5.014197 -0.513148 -1.913796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309408 0.000000 3 C 2.309415 1.552152 0.000000 4 H 1.100432 2.910263 2.910279 0.000000 5 H 3.105221 1.097010 2.210593 3.870707 0.000000 6 H 3.105212 2.210573 1.097014 3.870717 2.372990 7 H 1.097413 3.161107 3.161112 1.799535 3.731489 8 O 1.413900 1.425939 2.363106 2.074010 2.042110 9 O 1.413900 2.363109 1.425950 2.074012 3.098261 10 C 3.278732 2.875922 2.488666 2.959734 3.874570 11 C 3.278447 2.488363 2.875760 2.959492 3.440075 12 C 3.343757 1.549347 2.533206 3.489865 2.175242 13 C 4.531725 2.483380 2.929484 4.771396 2.704208 14 C 4.531968 2.929694 2.483730 4.771562 3.317540 15 C 3.344201 2.533590 1.549913 3.490183 3.297754 16 H 3.807849 3.884982 3.336545 3.248578 4.915749 17 H 3.807476 3.336160 3.884804 3.248254 4.255109 18 H 3.881067 2.175708 3.484535 3.999375 2.497345 19 H 5.386520 3.444463 3.936356 5.467385 3.691219 20 H 5.386795 3.936498 3.444917 5.467569 4.379169 21 H 3.881675 3.484974 2.176363 3.999824 4.191301 22 H 4.962343 2.697263 3.301646 5.393118 2.452768 23 H 4.962682 3.302015 2.697635 5.393347 3.400359 6 7 8 9 10 6 H 0.000000 7 H 3.731471 0.000000 8 O 3.098222 2.051473 0.000000 9 O 2.042130 2.051476 2.287766 0.000000 10 C 3.440391 4.352736 3.450612 2.973979 0.000000 11 C 3.874433 4.352443 2.973638 3.450405 1.338630 12 C 3.297357 4.337776 2.491034 3.482168 2.397162 13 C 3.317309 5.527858 3.791399 4.234834 2.874704 14 C 2.704675 5.528134 4.235033 3.791722 2.486253 15 C 2.175806 4.338254 3.482584 2.491546 1.510627 16 H 4.255547 4.802349 4.256596 3.504403 1.085847 17 H 4.915584 4.801945 3.503922 4.256362 2.143650 18 H 4.190807 4.761488 2.765712 4.309109 3.337537 19 H 4.379023 6.416958 4.634485 5.179734 3.288309 20 H 3.691858 6.417282 5.179869 4.634950 2.771704 21 H 2.498136 4.762177 4.309633 2.766460 2.179404 22 H 3.399878 5.847964 4.045216 4.659164 3.867782 23 H 2.453332 5.848362 4.659526 4.045576 3.439833 11 12 13 14 15 11 C 0.000000 12 C 1.510642 0.000000 13 C 2.486283 1.557300 0.000000 14 C 2.874672 2.539855 1.555549 0.000000 15 C 2.397086 2.587860 2.539793 1.557288 0.000000 16 H 2.143677 3.432936 3.881221 3.330728 2.276069 17 H 1.085846 2.276061 3.330733 3.881145 3.432858 18 H 2.179393 1.093225 2.201366 3.502961 3.680613 19 H 2.771773 2.178330 1.093480 2.198431 3.285804 20 H 3.288256 3.285844 2.198483 1.093481 2.178346 21 H 3.337499 3.680620 3.502931 2.201376 1.093231 22 H 3.439867 2.183947 1.096675 2.199215 3.288557 23 H 3.867755 3.288634 2.199189 1.096675 2.183921 16 17 18 19 20 16 H 0.000000 17 H 2.552036 0.000000 18 H 4.294540 2.502399 0.000000 19 H 4.151110 3.356122 2.512351 0.000000 20 H 3.356095 4.150980 4.180100 2.338412 0.000000 21 H 2.502448 4.294506 4.772975 4.180131 2.512459 22 H 4.907030 4.256428 2.531031 1.758471 2.924901 23 H 4.256397 4.906971 4.189995 2.924819 1.758477 21 22 23 21 H 0.000000 22 H 4.189912 0.000000 23 H 2.530964 2.336019 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346935 -0.000228 0.281006 2 6 0 0.439769 0.776229 -0.764556 3 6 0 0.439684 -0.775923 -0.764982 4 1 0 2.250609 -0.000505 1.377214 5 1 0 0.348195 1.186947 -1.777648 6 1 0 0.348094 -1.186043 -1.778319 7 1 0 3.407438 -0.000209 -0.001217 8 8 0 1.726105 1.143832 -0.271089 9 8 0 1.725981 -1.143934 -0.271684 10 6 0 -0.630692 -0.669627 1.479223 11 6 0 -0.630348 0.669003 1.479392 12 6 0 -0.731375 1.293877 0.107763 13 6 0 -2.035866 0.778090 -0.568587 14 6 0 -2.036280 -0.777459 -0.568739 15 6 0 -0.731983 -1.293983 0.107394 16 1 0 -0.564549 -1.276482 2.377229 17 1 0 -0.564009 1.275554 2.377588 18 1 0 -0.710305 2.386422 0.140051 19 1 0 -2.901924 1.169663 -0.027926 20 1 0 -2.902499 -1.168749 -0.028131 21 1 0 -0.711294 -2.386554 0.139272 22 1 0 -2.097436 1.168460 -1.591582 23 1 0 -2.098069 -1.167560 -1.591822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0423783 1.1618959 1.0589329 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9123171577 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= 225 RedAO= T EigKep= 8.39D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000817 0.000177 0.000440 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602487253 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0092 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 -0.000110370 0.000003743 0.000170136 2 6 0.000400635 0.000350028 0.000167281 3 6 0.000278301 -0.000443420 0.000274208 4 1 -0.000119968 -0.000000858 -0.000177231 5 1 -0.000139819 -0.000045659 0.000074222 6 1 -0.000153759 0.000032414 0.000091071 7 1 -0.000218767 -0.000000832 -0.000062126 8 8 -0.000142351 0.000031357 -0.000132394 9 8 -0.000174459 -0.000033245 -0.000137204 10 6 0.000020938 0.000142018 0.000080410 11 6 -0.000001942 -0.000133925 0.000109068 12 6 0.000017897 0.000198002 -0.000269056 13 6 0.000040924 0.000123707 -0.000051776 14 6 0.000071755 -0.000120402 -0.000073141 15 6 0.000170510 -0.000118638 -0.000385842 16 1 0.000016560 -0.000068933 -0.000041168 17 1 0.000021188 0.000071696 -0.000041745 18 1 -0.000166668 0.000011191 0.000188648 19 1 0.000174763 -0.000000325 -0.000032471 20 1 0.000174704 0.000004508 -0.000030367 21 1 -0.000144995 -0.000000491 0.000172004 22 1 -0.000006257 -0.000039725 0.000053627 23 1 -0.000008820 0.000037788 0.000053845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443420 RMS 0.000150064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419346 RMS 0.000090695 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.35D-05 DEPred=-1.21D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 1.4270D+00 1.0132D-01 Trust test= 1.12D+00 RLast= 3.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00424 0.00605 0.01294 0.01394 0.02110 Eigenvalues --- 0.02267 0.02647 0.02745 0.03442 0.04043 Eigenvalues --- 0.04731 0.04759 0.04870 0.05104 0.05181 Eigenvalues --- 0.05314 0.05427 0.05897 0.06699 0.07048 Eigenvalues --- 0.07420 0.07841 0.07861 0.07940 0.08295 Eigenvalues --- 0.08664 0.08756 0.10035 0.10405 0.10433 Eigenvalues --- 0.11709 0.12177 0.12254 0.15933 0.15997 Eigenvalues --- 0.17232 0.17259 0.18505 0.20282 0.23343 Eigenvalues --- 0.25363 0.28492 0.28829 0.31686 0.32464 Eigenvalues --- 0.32882 0.33060 0.33248 0.33844 0.34065 Eigenvalues --- 0.34936 0.35023 0.35278 0.35282 0.36247 Eigenvalues --- 0.36404 0.36860 0.36994 0.39223 0.40498 Eigenvalues --- 0.41321 0.45862 0.51996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.51171125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07440 0.03373 -0.10734 -0.08276 0.08198 Iteration 1 RMS(Cart)= 0.00161890 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07952 -0.00017 0.00005 -0.00039 -0.00033 2.07918 R2 2.07381 -0.00019 0.00000 -0.00045 -0.00045 2.07336 R3 2.67188 -0.00008 -0.00024 -0.00003 -0.00027 2.67162 R4 2.67188 -0.00007 -0.00024 -0.00003 -0.00026 2.67162 R5 2.93314 0.00035 0.00172 -0.00019 0.00154 2.93468 R6 2.07305 -0.00007 0.00001 -0.00012 -0.00011 2.07294 R7 2.69463 -0.00040 -0.00067 -0.00007 -0.00074 2.69389 R8 2.92784 -0.00012 0.00030 -0.00017 0.00013 2.92797 R9 2.07306 -0.00008 0.00000 -0.00012 -0.00012 2.07294 R10 2.69466 -0.00042 -0.00069 -0.00008 -0.00076 2.69389 R11 2.92891 -0.00032 -0.00028 -0.00055 -0.00083 2.92808 R12 2.52964 0.00006 -0.00022 0.00025 0.00002 2.52967 R13 2.85467 0.00011 0.00075 -0.00012 0.00063 2.85530 R14 2.05195 0.00001 -0.00001 0.00004 0.00002 2.05198 R15 2.85470 0.00010 0.00074 -0.00014 0.00061 2.85531 R16 2.05195 0.00001 -0.00001 0.00004 0.00003 2.05198 R17 2.94287 -0.00017 -0.00044 -0.00002 -0.00046 2.94241 R18 2.06590 0.00001 0.00002 -0.00001 0.00001 2.06591 R19 2.93956 0.00010 0.00012 0.00013 0.00025 2.93981 R20 2.06638 -0.00015 -0.00006 -0.00029 -0.00035 2.06603 R21 2.07242 -0.00006 -0.00003 -0.00015 -0.00018 2.07223 R22 2.94285 -0.00016 -0.00043 -0.00001 -0.00044 2.94241 R23 2.06638 -0.00015 -0.00006 -0.00029 -0.00035 2.06603 R24 2.07242 -0.00006 -0.00003 -0.00015 -0.00018 2.07223 R25 2.06591 0.00000 0.00002 -0.00002 0.00000 2.06591 A1 1.91854 0.00013 -0.00078 0.00116 0.00039 1.91892 A2 1.92916 -0.00007 0.00002 0.00017 0.00018 1.92934 A3 1.92917 -0.00007 0.00002 0.00016 0.00017 1.92934 A4 1.90063 -0.00013 0.00012 -0.00043 -0.00033 1.90030 A5 1.90064 -0.00013 0.00011 -0.00043 -0.00033 1.90030 A6 1.88499 0.00027 0.00054 -0.00068 -0.00010 1.88489 A7 1.95427 0.00000 -0.00112 0.00041 -0.00071 1.95355 A8 1.83169 0.00003 -0.00018 -0.00017 -0.00034 1.83135 A9 1.91157 -0.00001 -0.00019 0.00014 -0.00005 1.91153 A10 1.87379 0.00005 0.00082 -0.00015 0.00067 1.87445 A11 1.90897 -0.00004 -0.00006 -0.00070 -0.00075 1.90822 A12 1.98331 -0.00003 0.00070 0.00051 0.00120 1.98452 A13 1.95423 0.00001 -0.00111 0.00042 -0.00068 1.95355 A14 1.83168 0.00003 -0.00018 -0.00017 -0.00033 1.83135 A15 1.91149 0.00002 -0.00013 0.00017 0.00003 1.91152 A16 1.87380 0.00005 0.00082 -0.00015 0.00066 1.87446 A17 1.90906 -0.00006 -0.00011 -0.00073 -0.00083 1.90823 A18 1.98334 -0.00004 0.00068 0.00051 0.00117 1.98451 A19 1.89931 -0.00019 -0.00011 -0.00085 -0.00090 1.89841 A20 1.89931 -0.00017 -0.00011 -0.00085 -0.00090 1.89841 A21 1.99703 0.00003 0.00011 0.00007 0.00018 1.99720 A22 2.16368 0.00007 0.00014 0.00032 0.00046 2.16414 A23 2.12248 -0.00009 -0.00025 -0.00039 -0.00064 2.12184 A24 1.99711 0.00000 0.00006 0.00004 0.00010 1.99721 A25 2.16364 0.00008 0.00016 0.00034 0.00050 2.16414 A26 2.12244 -0.00008 -0.00024 -0.00038 -0.00061 2.12183 A27 1.89912 -0.00002 -0.00032 0.00022 -0.00009 1.89903 A28 1.85251 -0.00010 -0.00039 -0.00036 -0.00074 1.85177 A29 1.91342 0.00013 0.00066 0.00085 0.00152 1.91494 A30 1.88953 0.00004 0.00049 -0.00021 0.00028 1.88981 A31 1.96631 -0.00005 -0.00053 -0.00035 -0.00089 1.96542 A32 1.93903 -0.00001 0.00008 -0.00016 -0.00008 1.93896 A33 1.90866 0.00003 0.00017 0.00004 0.00021 1.90887 A34 1.90721 -0.00009 -0.00005 -0.00034 -0.00040 1.90681 A35 1.91162 0.00003 -0.00013 0.00017 0.00004 1.91166 A36 1.93685 0.00001 -0.00008 0.00018 0.00010 1.93695 A37 1.93462 0.00001 0.00000 -0.00005 -0.00005 1.93457 A38 1.86428 0.00001 0.00008 0.00000 0.00008 1.86436 A39 1.90860 0.00005 0.00020 0.00006 0.00026 1.90886 A40 1.93692 -0.00001 -0.00011 0.00015 0.00003 1.93696 A41 1.93459 0.00002 0.00002 -0.00004 -0.00002 1.93457 A42 1.90724 -0.00008 -0.00008 -0.00035 -0.00043 1.90681 A43 1.91160 0.00001 -0.00011 0.00018 0.00006 1.91166 A44 1.86429 0.00002 0.00007 0.00000 0.00007 1.86436 A45 1.89896 0.00001 -0.00023 0.00028 0.00005 1.89901 A46 1.85241 -0.00008 -0.00033 -0.00032 -0.00065 1.85176 A47 1.91363 0.00008 0.00056 0.00077 0.00133 1.91496 A48 1.88952 0.00002 0.00049 -0.00021 0.00029 1.88981 A49 1.96634 -0.00004 -0.00055 -0.00036 -0.00092 1.96542 A50 1.93906 0.00000 0.00007 -0.00017 -0.00010 1.93896 D1 -1.74375 0.00004 -0.00073 0.00646 0.00573 -1.73802 D2 2.43014 0.00001 0.00015 0.00520 0.00536 2.43550 D3 0.36867 0.00008 -0.00036 0.00633 0.00599 0.37467 D4 1.74377 -0.00004 0.00073 -0.00646 -0.00573 1.73803 D5 -2.43012 -0.00001 -0.00015 -0.00520 -0.00536 -2.43548 D6 -0.36866 -0.00008 0.00036 -0.00634 -0.00600 -0.37465 D7 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D8 2.02722 0.00008 0.00030 -0.00007 0.00024 2.02746 D9 -2.12074 0.00006 0.00093 0.00052 0.00146 -2.11928 D10 -2.02717 -0.00008 -0.00031 0.00006 -0.00026 -2.02743 D11 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D12 2.13525 -0.00002 0.00063 0.00059 0.00121 2.13646 D13 2.12077 -0.00006 -0.00094 -0.00053 -0.00148 2.11930 D14 -2.13522 0.00002 -0.00063 -0.00059 -0.00122 -2.13644 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -0.22105 -0.00001 0.00029 -0.00378 -0.00347 -0.22452 D17 -2.30300 -0.00005 0.00129 -0.00409 -0.00280 -2.30581 D18 1.86694 -0.00002 0.00033 -0.00343 -0.00308 1.86385 D19 0.94694 -0.00001 0.00017 -0.00036 -0.00019 0.94675 D20 -1.08304 0.00000 -0.00005 -0.00003 -0.00008 -1.08312 D21 3.10448 0.00000 -0.00029 -0.00010 -0.00038 3.10410 D22 3.09474 -0.00004 -0.00139 -0.00021 -0.00159 3.09314 D23 1.06476 -0.00003 -0.00160 0.00011 -0.00149 1.06327 D24 -1.03091 -0.00003 -0.00184 0.00005 -0.00178 -1.03269 D25 -1.09502 -0.00003 0.00008 -0.00056 -0.00048 -1.09551 D26 -3.12501 -0.00001 -0.00013 -0.00024 -0.00037 -3.12538 D27 1.06252 -0.00002 -0.00037 -0.00030 -0.00067 1.06184 D28 0.22101 0.00001 -0.00029 0.00378 0.00348 0.22450 D29 2.30293 0.00006 -0.00126 0.00411 0.00285 2.30578 D30 -1.86688 -0.00001 -0.00039 0.00341 0.00301 -1.86387 D31 -0.94688 0.00001 -0.00020 0.00033 0.00013 -0.94676 D32 1.08296 0.00000 0.00009 0.00006 0.00015 1.08310 D33 -3.10448 0.00000 0.00029 0.00009 0.00037 -3.10411 D34 -3.09464 0.00004 0.00133 0.00017 0.00150 -3.09314 D35 -1.06480 0.00002 0.00162 -0.00010 0.00152 -1.06328 D36 1.03095 0.00003 0.00181 -0.00007 0.00174 1.03269 D37 1.09503 0.00004 -0.00009 0.00054 0.00046 1.09550 D38 3.12487 0.00002 0.00020 0.00027 0.00048 3.12536 D39 -1.06257 0.00003 0.00040 0.00031 0.00071 -1.06186 D40 0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00001 D41 3.14156 -0.00003 0.00298 -0.00091 0.00206 -3.13957 D42 3.14154 0.00004 -0.00293 0.00095 -0.00198 3.13956 D43 -0.00013 0.00001 0.00007 0.00005 0.00012 -0.00001 D44 0.99735 0.00001 0.00045 -0.00036 0.00009 0.99744 D45 -1.00853 0.00009 0.00070 -0.00002 0.00067 -1.00785 D46 3.12319 0.00010 0.00063 0.00058 0.00121 3.12440 D47 -2.14414 -0.00003 0.00327 -0.00130 0.00197 -2.14217 D48 2.13316 0.00005 0.00352 -0.00096 0.00256 2.13572 D49 -0.01830 0.00006 0.00346 -0.00036 0.00309 -0.01521 D50 -0.99771 0.00002 -0.00026 0.00050 0.00023 -0.99748 D51 1.00838 -0.00008 -0.00063 0.00008 -0.00054 1.00783 D52 -3.12339 -0.00009 -0.00053 -0.00051 -0.00104 -3.12443 D53 2.14396 0.00006 -0.00317 0.00137 -0.00181 2.14215 D54 -2.13314 -0.00005 -0.00354 0.00096 -0.00258 -2.13573 D55 0.01828 -0.00006 -0.00344 0.00036 -0.00308 0.01520 D56 1.08130 0.00000 0.00018 -0.00011 0.00007 1.08137 D57 -3.07863 -0.00002 0.00015 -0.00008 0.00007 -3.07856 D58 -1.04197 -0.00004 0.00014 -0.00017 -0.00003 -1.04200 D59 -0.95513 0.00006 0.00050 -0.00008 0.00042 -0.95471 D60 1.16812 0.00004 0.00048 -0.00005 0.00042 1.16854 D61 -3.07841 0.00002 0.00047 -0.00015 0.00032 -3.07808 D62 -3.12296 0.00010 0.00079 0.00062 0.00140 -3.12156 D63 -0.99971 0.00007 0.00076 0.00065 0.00141 -0.99830 D64 1.03695 0.00005 0.00075 0.00055 0.00131 1.03826 D65 -0.00010 -0.00001 0.00005 0.00004 0.00009 -0.00001 D66 2.10522 -0.00008 0.00001 -0.00026 -0.00025 2.10497 D67 -2.10935 -0.00006 0.00005 -0.00020 -0.00015 -2.10950 D68 -2.10536 0.00007 0.00006 0.00032 0.00038 -2.10498 D69 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00000 D70 2.06857 0.00002 0.00006 0.00009 0.00014 2.06871 D71 2.10925 0.00005 0.00001 0.00024 0.00025 2.10949 D72 -2.06862 -0.00002 -0.00003 -0.00006 -0.00009 -2.06872 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -1.08084 -0.00004 -0.00042 -0.00007 -0.00048 -1.08132 D75 0.95534 -0.00007 -0.00061 0.00000 -0.00061 0.95473 D76 3.12322 -0.00010 -0.00093 -0.00071 -0.00163 3.12158 D77 3.07902 -0.00001 -0.00035 -0.00007 -0.00042 3.07860 D78 -1.16797 -0.00003 -0.00055 0.00000 -0.00055 -1.16853 D79 0.99990 -0.00007 -0.00086 -0.00071 -0.00157 0.99833 D80 1.04234 0.00001 -0.00033 0.00003 -0.00030 1.04204 D81 3.07853 -0.00001 -0.00053 0.00010 -0.00043 3.07810 D82 -1.03678 -0.00004 -0.00084 -0.00061 -0.00145 -1.03824 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.012168 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-3.587856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554670 0.653185 -0.079701 2 6 0 -2.469003 1.430550 -1.108758 3 6 0 -2.469309 -0.122415 -1.109527 4 1 0 -0.645736 0.652669 1.016779 5 1 0 -2.571343 1.840761 -2.120960 6 1 0 -2.571799 -0.531578 -2.122139 7 1 0 0.504131 0.653114 -0.367343 8 8 0 -1.177783 1.797305 -0.628729 9 8 0 -1.178241 -0.490153 -0.629841 10 6 0 -3.518782 -0.016158 1.144483 11 6 0 -3.518486 1.322483 1.145130 12 6 0 -3.632062 1.948119 -0.225523 13 6 0 -4.941960 1.432299 -0.890751 14 6 0 -4.942302 -0.123382 -0.891498 15 6 0 -3.632626 -0.640407 -0.226776 16 1 0 -3.442678 -0.623755 2.041214 17 1 0 -3.442123 1.929176 2.042451 18 1 0 -3.611689 3.040641 -0.191857 19 1 0 -5.803045 1.823656 -0.342423 20 1 0 -5.803557 -0.514891 -0.343544 21 1 0 -3.612711 -1.732971 -0.194180 22 1 0 -5.012441 1.822971 -1.912951 23 1 0 -5.012957 -0.513038 -1.914074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308230 0.000000 3 C 2.308233 1.552966 0.000000 4 H 1.100256 2.906426 2.906433 0.000000 5 H 3.105486 1.096950 2.210762 3.868454 0.000000 6 H 3.105483 2.210759 1.096951 3.868458 2.372338 7 H 1.097176 3.161270 3.161269 1.799440 3.734195 8 O 1.413758 1.425547 2.363161 2.073876 2.042217 9 O 1.413760 2.363160 1.425547 2.073876 3.097955 10 C 3.276066 2.876125 2.488623 2.952632 3.874133 11 C 3.276031 2.488595 2.876105 2.952595 3.439919 12 C 3.341925 1.549416 2.533884 3.484200 2.174704 13 C 4.529142 2.482548 2.928993 4.764875 2.701866 14 C 4.529171 2.929013 2.482586 4.764899 3.315250 15 C 3.341979 2.533925 1.549475 3.484249 3.297037 16 H 3.803873 3.884654 3.335559 3.240619 4.914952 17 H 3.803823 3.335522 3.884631 3.240564 4.254418 18 H 3.880450 2.176886 3.485983 3.995009 2.498694 19 H 5.383722 3.443492 3.935662 5.460447 3.688819 20 H 5.383756 3.935676 3.443541 5.460475 4.376701 21 H 3.880524 3.486028 2.176952 3.995078 4.191478 22 H 4.959932 2.696257 3.301142 5.387118 2.450009 23 H 4.959972 3.301178 2.696299 5.387151 3.397742 6 7 8 9 10 6 H 0.000000 7 H 3.734186 0.000000 8 O 3.097943 2.050934 0.000000 9 O 2.042222 2.050936 2.287458 0.000000 10 C 3.439950 4.349410 3.451551 2.975068 0.000000 11 C 3.874120 4.349376 2.975050 3.451510 1.338641 12 C 3.296999 4.336501 2.491747 3.482798 2.397526 13 C 3.315235 5.526390 3.790898 4.234320 2.875003 14 C 2.701922 5.526420 4.234346 3.790928 2.486590 15 C 2.174764 4.336555 3.482852 2.491795 1.510960 16 H 4.254460 4.796753 4.256745 3.504291 1.085860 17 H 4.914934 4.796703 3.504258 4.256696 2.143955 18 H 4.191432 4.761413 2.767786 4.310453 3.337433 19 H 4.376695 6.414924 4.634189 5.179298 3.288413 20 H 3.688893 6.414961 5.179320 4.634233 2.771850 21 H 2.498773 4.761489 4.310517 2.767859 2.179057 22 H 3.397704 5.847224 4.044068 4.658111 3.867986 23 H 2.450079 5.847268 4.658149 4.044109 3.440090 11 12 13 14 15 11 C 0.000000 12 C 1.510963 0.000000 13 C 2.486594 1.557058 0.000000 14 C 2.875001 2.539954 1.555681 0.000000 15 C 2.397518 2.588526 2.539946 1.557056 0.000000 16 H 2.143958 3.433438 3.882218 3.331673 2.275991 17 H 1.085860 2.275992 3.331677 3.882214 3.433429 18 H 2.179057 1.093231 2.201099 3.503009 3.681274 19 H 2.771858 2.177688 1.093294 2.198480 3.285681 20 H 3.288410 3.285686 2.198484 1.093294 2.177689 21 H 3.337429 3.681274 3.503005 2.201100 1.093231 22 H 3.440095 2.183695 1.096579 2.199222 3.288664 23 H 3.867986 3.288673 2.199220 1.096579 2.183692 16 17 18 19 20 16 H 0.000000 17 H 2.552931 0.000000 18 H 4.294528 2.501248 0.000000 19 H 4.152454 3.357486 2.511129 0.000000 20 H 3.357479 4.152445 4.179606 2.338547 0.000000 21 H 2.501251 4.294524 4.773613 4.179609 2.511141 22 H 4.907754 4.257039 2.531204 1.758299 2.924808 23 H 4.257033 4.907751 4.190253 2.924802 1.758299 21 22 23 21 H 0.000000 22 H 4.190244 0.000000 23 H 2.531197 2.336010 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344676 -0.000026 0.282346 2 6 0 0.439655 0.776503 -0.764468 3 6 0 0.439644 -0.776462 -0.764524 4 1 0 2.243624 -0.000056 1.377951 5 1 0 0.346466 1.186229 -1.777751 6 1 0 0.346459 -1.186110 -1.777839 7 1 0 3.406053 -0.000029 0.004363 8 8 0 1.726379 1.143723 -0.272864 9 8 0 1.726355 -1.143735 -0.272925 10 6 0 -0.630343 -0.669368 1.479781 11 6 0 -0.630301 0.669273 1.479813 12 6 0 -0.731500 1.294258 0.107894 13 6 0 -2.035186 0.777884 -0.569004 14 6 0 -2.035233 -0.777797 -0.569036 15 6 0 -0.731573 -1.294269 0.107830 16 1 0 -0.562300 -1.276538 2.377448 17 1 0 -0.562229 1.276393 2.377513 18 1 0 -0.711636 2.386799 0.141240 19 1 0 -2.901304 1.169329 -0.028724 20 1 0 -2.901372 -1.169218 -0.028771 21 1 0 -0.711753 -2.386814 0.141110 22 1 0 -2.096423 1.168073 -1.591984 23 1 0 -2.096496 -1.167937 -1.592033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0415074 1.1623766 1.0594271 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9617193431 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000021 -0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492021 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0092 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 0.000117991 -0.000000153 0.000179954 2 6 0.000136718 0.000145114 0.000074176 3 6 0.000123416 -0.000154335 0.000085598 4 1 -0.000092993 -0.000000024 -0.000091638 5 1 -0.000037891 0.000007085 0.000043458 6 1 -0.000039173 -0.000008625 0.000045295 7 1 -0.000100579 -0.000000081 -0.000058219 8 8 -0.000136799 0.000102400 -0.000092485 9 8 -0.000139028 -0.000102452 -0.000093153 10 6 0.000040115 0.000105241 -0.000033820 11 6 0.000037736 -0.000104210 -0.000031829 12 6 0.000086819 0.000008222 -0.000061367 13 6 0.000026771 0.000020862 -0.000012516 14 6 0.000029293 -0.000020356 -0.000014660 15 6 0.000103003 -0.000000222 -0.000074371 16 1 -0.000031376 -0.000022653 -0.000013658 17 1 -0.000031083 0.000022988 -0.000013794 18 1 -0.000079113 0.000003813 0.000074323 19 1 0.000043499 0.000008078 0.000005287 20 1 0.000043590 -0.000007777 0.000005453 21 1 -0.000077052 -0.000002834 0.000072739 22 1 -0.000011853 -0.000016465 0.000002590 23 1 -0.000012013 0.000016383 0.000002637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179954 RMS 0.000070240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181642 RMS 0.000038889 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -4.77D-06 DEPred=-3.59D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.4270D+00 5.7540D-02 Trust test= 1.33D+00 RLast= 1.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00433 0.00605 0.01295 0.01576 0.02110 Eigenvalues --- 0.02224 0.02647 0.02655 0.03443 0.04043 Eigenvalues --- 0.04471 0.04733 0.04872 0.05099 0.05182 Eigenvalues --- 0.05307 0.05426 0.05858 0.06705 0.07045 Eigenvalues --- 0.07319 0.07842 0.07863 0.07942 0.08324 Eigenvalues --- 0.08658 0.08740 0.09753 0.10403 0.10423 Eigenvalues --- 0.11708 0.12178 0.12259 0.15688 0.15997 Eigenvalues --- 0.17235 0.17373 0.18533 0.20395 0.23102 Eigenvalues --- 0.24872 0.28138 0.28495 0.31644 0.32464 Eigenvalues --- 0.32864 0.33060 0.33244 0.33826 0.34104 Eigenvalues --- 0.34895 0.34938 0.35278 0.35281 0.35937 Eigenvalues --- 0.36393 0.36861 0.37420 0.38544 0.40500 Eigenvalues --- 0.41314 0.42499 0.52066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.44875018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39911 -0.40768 -0.03141 0.02387 0.01612 Iteration 1 RMS(Cart)= 0.00086972 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 -0.00008 -0.00019 -0.00012 -0.00031 2.07888 R2 2.07336 -0.00008 -0.00021 -0.00011 -0.00033 2.07303 R3 2.67162 0.00006 -0.00007 0.00039 0.00032 2.67193 R4 2.67162 0.00006 -0.00007 0.00038 0.00032 2.67194 R5 2.93468 0.00017 0.00077 0.00006 0.00082 2.93550 R6 2.07294 -0.00003 -0.00005 -0.00006 -0.00011 2.07282 R7 2.69389 -0.00018 -0.00046 0.00006 -0.00040 2.69349 R8 2.92797 -0.00008 -0.00022 -0.00008 -0.00029 2.92768 R9 2.07294 -0.00004 -0.00005 -0.00006 -0.00011 2.07282 R10 2.69389 -0.00018 -0.00045 0.00006 -0.00040 2.69350 R11 2.92808 -0.00010 -0.00023 -0.00009 -0.00032 2.92776 R12 2.52967 -0.00005 -0.00006 -0.00020 -0.00027 2.52940 R13 2.85530 -0.00003 0.00026 -0.00016 0.00010 2.85540 R14 2.05198 0.00000 0.00001 0.00000 0.00000 2.05198 R15 2.85531 -0.00003 0.00026 -0.00016 0.00010 2.85540 R16 2.05198 0.00000 0.00001 -0.00001 0.00000 2.05198 R17 2.94241 -0.00005 -0.00024 0.00011 -0.00013 2.94229 R18 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 R19 2.93981 0.00000 0.00009 -0.00010 -0.00001 2.93980 R20 2.06603 -0.00003 -0.00017 0.00012 -0.00006 2.06597 R21 2.07223 -0.00001 -0.00008 0.00006 -0.00002 2.07222 R22 2.94241 -0.00005 -0.00024 0.00011 -0.00013 2.94228 R23 2.06603 -0.00003 -0.00017 0.00012 -0.00006 2.06597 R24 2.07223 -0.00001 -0.00008 0.00006 -0.00002 2.07222 R25 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 A1 1.91892 0.00009 0.00035 0.00056 0.00091 1.91984 A2 1.92934 -0.00004 -0.00006 -0.00013 -0.00019 1.92915 A3 1.92934 -0.00004 -0.00006 -0.00013 -0.00019 1.92915 A4 1.90030 -0.00005 -0.00018 -0.00007 -0.00025 1.90005 A5 1.90030 -0.00005 -0.00018 -0.00007 -0.00025 1.90005 A6 1.88489 0.00009 0.00010 -0.00018 -0.00006 1.88483 A7 1.95355 0.00002 -0.00038 0.00026 -0.00011 1.95344 A8 1.83135 0.00003 -0.00009 0.00005 -0.00004 1.83131 A9 1.91153 -0.00002 -0.00001 -0.00007 -0.00008 1.91145 A10 1.87445 0.00000 0.00049 -0.00042 0.00006 1.87452 A11 1.90822 -0.00001 -0.00029 -0.00002 -0.00031 1.90791 A12 1.98452 -0.00002 0.00029 0.00020 0.00049 1.98501 A13 1.95355 0.00002 -0.00038 0.00026 -0.00011 1.95344 A14 1.83135 0.00003 -0.00009 0.00005 -0.00004 1.83131 A15 1.91152 -0.00001 -0.00002 -0.00006 -0.00008 1.91144 A16 1.87446 0.00000 0.00049 -0.00043 0.00006 1.87452 A17 1.90823 -0.00001 -0.00029 -0.00002 -0.00031 1.90792 A18 1.98451 -0.00002 0.00029 0.00020 0.00049 1.98501 A19 1.89841 -0.00008 -0.00023 -0.00041 -0.00064 1.89777 A20 1.89841 -0.00008 -0.00023 -0.00042 -0.00064 1.89777 A21 1.99720 0.00002 0.00008 0.00000 0.00007 1.99728 A22 2.16414 0.00002 0.00024 0.00003 0.00027 2.16442 A23 2.12184 -0.00004 -0.00032 -0.00002 -0.00034 2.12149 A24 1.99721 0.00002 0.00007 0.00000 0.00007 1.99728 A25 2.16414 0.00002 0.00025 0.00003 0.00027 2.16441 A26 2.12183 -0.00004 -0.00032 -0.00003 -0.00034 2.12149 A27 1.89903 0.00000 -0.00009 0.00035 0.00026 1.89929 A28 1.85177 -0.00001 -0.00023 0.00009 -0.00015 1.85162 A29 1.91494 0.00004 0.00086 0.00022 0.00108 1.91602 A30 1.88981 -0.00001 0.00013 -0.00031 -0.00019 1.88962 A31 1.96542 -0.00001 -0.00053 -0.00010 -0.00063 1.96479 A32 1.93896 -0.00002 -0.00012 -0.00024 -0.00036 1.93860 A33 1.90887 0.00001 0.00011 -0.00006 0.00005 1.90892 A34 1.90681 -0.00003 -0.00025 -0.00005 -0.00031 1.90650 A35 1.91166 0.00002 0.00008 0.00012 0.00020 1.91186 A36 1.93695 0.00000 0.00005 0.00001 0.00006 1.93701 A37 1.93457 0.00000 -0.00003 -0.00004 -0.00008 1.93449 A38 1.86436 0.00000 0.00005 0.00002 0.00007 1.86443 A39 1.90886 0.00001 0.00011 -0.00006 0.00005 1.90891 A40 1.93696 -0.00001 0.00005 0.00001 0.00006 1.93702 A41 1.93457 0.00000 -0.00003 -0.00004 -0.00008 1.93449 A42 1.90681 -0.00003 -0.00025 -0.00005 -0.00030 1.90651 A43 1.91166 0.00002 0.00008 0.00012 0.00020 1.91186 A44 1.86436 0.00000 0.00005 0.00002 0.00007 1.86444 A45 1.89901 0.00000 -0.00009 0.00035 0.00027 1.89928 A46 1.85176 0.00000 -0.00023 0.00009 -0.00014 1.85161 A47 1.91496 0.00004 0.00085 0.00022 0.00107 1.91603 A48 1.88981 -0.00001 0.00013 -0.00031 -0.00018 1.88962 A49 1.96542 -0.00001 -0.00053 -0.00010 -0.00063 1.96479 A50 1.93896 -0.00001 -0.00012 -0.00024 -0.00036 1.93860 D1 -1.73802 0.00004 0.00124 0.00243 0.00366 -1.73436 D2 2.43550 -0.00002 0.00095 0.00186 0.00281 2.43831 D3 0.37467 0.00002 0.00120 0.00208 0.00328 0.37794 D4 1.73803 -0.00004 -0.00124 -0.00243 -0.00367 1.73437 D5 -2.43548 0.00002 -0.00095 -0.00186 -0.00281 -2.43830 D6 -0.37465 -0.00002 -0.00120 -0.00208 -0.00328 -0.37794 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.02746 0.00003 0.00034 -0.00034 -0.00001 2.02745 D9 -2.11928 0.00002 0.00062 -0.00011 0.00052 -2.11876 D10 -2.02743 -0.00003 -0.00034 0.00034 0.00000 -2.02743 D11 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.13646 -0.00002 0.00029 0.00023 0.00052 2.13698 D13 2.11930 -0.00002 -0.00063 0.00011 -0.00052 2.11878 D14 -2.13644 0.00002 -0.00029 -0.00024 -0.00052 -2.13696 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -0.22452 0.00000 -0.00067 -0.00123 -0.00191 -0.22643 D17 -2.30581 -0.00003 -0.00043 -0.00136 -0.00179 -2.30759 D18 1.86385 -0.00001 -0.00058 -0.00117 -0.00176 1.86210 D19 0.94675 -0.00001 -0.00003 -0.00020 -0.00022 0.94653 D20 -1.08312 0.00000 -0.00001 -0.00005 -0.00006 -1.08318 D21 3.10410 0.00000 -0.00019 0.00006 -0.00013 3.10397 D22 3.09314 -0.00001 -0.00069 0.00008 -0.00061 3.09253 D23 1.06327 0.00000 -0.00067 0.00022 -0.00045 1.06282 D24 -1.03269 0.00000 -0.00086 0.00033 -0.00052 -1.03321 D25 -1.09551 -0.00003 -0.00008 -0.00034 -0.00042 -1.09593 D26 -3.12538 -0.00002 -0.00007 -0.00019 -0.00026 -3.12564 D27 1.06184 -0.00002 -0.00025 -0.00008 -0.00033 1.06151 D28 0.22450 0.00000 0.00067 0.00124 0.00191 0.22641 D29 2.30578 0.00003 0.00043 0.00137 0.00179 2.30757 D30 -1.86387 0.00001 0.00059 0.00117 0.00176 -1.86211 D31 -0.94676 0.00001 0.00002 0.00020 0.00022 -0.94654 D32 1.08310 0.00000 0.00001 0.00005 0.00006 1.08316 D33 -3.10411 0.00000 0.00019 -0.00006 0.00013 -3.10398 D34 -3.09314 0.00001 0.00069 -0.00008 0.00061 -3.09253 D35 -1.06328 0.00000 0.00067 -0.00023 0.00045 -1.06283 D36 1.03269 0.00000 0.00086 -0.00034 0.00052 1.03321 D37 1.09550 0.00003 0.00008 0.00034 0.00043 1.09592 D38 3.12536 0.00002 0.00006 0.00020 0.00027 3.12562 D39 -1.06186 0.00002 0.00025 0.00009 0.00034 -1.06152 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13957 -0.00003 0.00064 -0.00114 -0.00050 -3.14006 D42 3.13956 0.00003 -0.00064 0.00114 0.00050 3.14006 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 0.99744 0.00001 0.00004 -0.00018 -0.00015 0.99729 D45 -1.00785 0.00002 0.00029 -0.00031 -0.00002 -1.00787 D46 3.12440 0.00005 0.00070 0.00028 0.00099 3.12539 D47 -2.14217 -0.00002 0.00066 -0.00129 -0.00063 -2.14280 D48 2.13572 -0.00001 0.00091 -0.00142 -0.00051 2.13522 D49 -0.01521 0.00002 0.00133 -0.00082 0.00050 -0.01471 D50 -0.99748 -0.00001 -0.00003 0.00019 0.00016 -0.99732 D51 1.00783 -0.00002 -0.00028 0.00031 0.00003 1.00786 D52 -3.12443 -0.00005 -0.00070 -0.00028 -0.00098 -3.12541 D53 2.14215 0.00003 -0.00065 0.00130 0.00064 2.14279 D54 -2.13573 0.00001 -0.00091 0.00142 0.00051 -2.13522 D55 0.01520 -0.00002 -0.00133 0.00083 -0.00050 0.01470 D56 1.08137 0.00001 0.00008 0.00005 0.00014 1.08151 D57 -3.07856 0.00000 0.00005 0.00000 0.00005 -3.07851 D58 -1.04200 -0.00001 0.00001 0.00007 0.00007 -1.04193 D59 -0.95471 0.00002 0.00024 -0.00025 0.00000 -0.95471 D60 1.16854 0.00000 0.00021 -0.00030 -0.00009 1.16845 D61 -3.07808 0.00000 0.00017 -0.00024 -0.00007 -3.07815 D62 -3.12156 0.00005 0.00090 0.00025 0.00115 -3.12041 D63 -0.99830 0.00003 0.00087 0.00019 0.00106 -0.99724 D64 1.03826 0.00003 0.00083 0.00026 0.00109 1.03934 D65 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D66 2.10497 -0.00004 -0.00021 -0.00009 -0.00030 2.10467 D67 -2.10950 -0.00003 -0.00014 -0.00008 -0.00022 -2.10973 D68 -2.10498 0.00003 0.00022 0.00010 0.00031 -2.10467 D69 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D70 2.06871 0.00000 0.00007 0.00001 0.00008 2.06880 D71 2.10949 0.00003 0.00015 0.00009 0.00023 2.10973 D72 -2.06872 -0.00001 -0.00006 -0.00001 -0.00007 -2.06879 D73 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D74 -1.08132 -0.00002 -0.00009 -0.00006 -0.00015 -1.08148 D75 0.95473 -0.00002 -0.00025 0.00025 -0.00001 0.95472 D76 3.12158 -0.00005 -0.00091 -0.00025 -0.00116 3.12042 D77 3.07860 0.00000 -0.00006 0.00000 -0.00007 3.07854 D78 -1.16853 0.00000 -0.00022 0.00030 0.00008 -1.16845 D79 0.99833 -0.00003 -0.00088 -0.00019 -0.00108 0.99725 D80 1.04204 0.00000 -0.00002 -0.00007 -0.00009 1.04195 D81 3.07810 0.00000 -0.00018 0.00023 0.00006 3.07815 D82 -1.03824 -0.00003 -0.00084 -0.00026 -0.00110 -1.03934 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007410 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-9.133409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555475 0.653181 -0.079601 2 6 0 -2.468783 1.430767 -1.109130 3 6 0 -2.469091 -0.122635 -1.109896 4 1 0 -0.649657 0.652665 1.016454 5 1 0 -2.571961 1.840837 -2.121240 6 1 0 -2.572421 -0.531663 -2.122413 7 1 0 0.503713 0.653109 -0.365140 8 8 0 -1.177342 1.797412 -0.630243 9 8 0 -1.177800 -0.490265 -0.631356 10 6 0 -3.518229 -0.016084 1.144412 11 6 0 -3.517939 1.322417 1.145060 12 6 0 -3.631481 1.948174 -0.225597 13 6 0 -4.941380 1.432297 -0.890619 14 6 0 -4.941716 -0.123377 -0.891372 15 6 0 -3.632037 -0.640455 -0.226853 16 1 0 -3.442608 -0.623927 2.041018 17 1 0 -3.442061 1.929355 2.042256 18 1 0 -3.612030 3.040692 -0.191081 19 1 0 -5.802185 1.823698 -0.341941 20 1 0 -5.802690 -0.514942 -0.343076 21 1 0 -3.613043 -1.733015 -0.193404 22 1 0 -5.012230 1.822892 -1.912814 23 1 0 -5.012730 -0.512948 -1.913945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307665 0.000000 3 C 2.307666 1.553402 0.000000 4 H 1.100094 2.903923 2.903928 0.000000 5 H 3.105645 1.096891 2.211023 3.866798 0.000000 6 H 3.105641 2.211021 1.096891 3.866800 2.372500 7 H 1.097002 3.161330 3.161330 1.799740 3.735553 8 O 1.413927 1.425336 2.363316 2.073766 2.042038 9 O 1.413927 2.363317 1.425337 2.073765 3.097979 10 C 3.274757 2.876311 2.488765 2.948271 3.874024 11 C 3.274731 2.488743 2.876297 2.948245 3.439819 12 C 3.340678 1.549260 2.534045 3.480274 2.174297 13 C 4.527796 2.482234 2.928841 4.760635 2.701014 14 C 4.527817 2.928853 2.482263 4.760653 3.314582 15 C 3.340720 2.534074 1.549305 3.480310 3.296858 16 H 3.803099 3.885039 3.335758 3.237281 4.915025 17 H 3.803062 3.335730 3.885023 3.237241 4.254364 18 H 3.880099 2.177542 3.486714 3.992051 2.499382 19 H 5.382090 3.443042 3.935414 5.455740 3.687892 20 H 5.382118 3.935423 3.443080 5.455766 4.375977 21 H 3.880156 3.486747 2.177592 3.992103 4.191995 22 H 4.958987 2.696069 3.301107 5.383501 2.449220 23 H 4.959012 3.301124 2.696097 5.383521 3.397151 6 7 8 9 10 6 H 0.000000 7 H 3.735545 0.000000 8 O 3.097968 2.050770 0.000000 9 O 2.042041 2.050771 2.287677 0.000000 10 C 3.439843 4.347710 3.452234 2.975871 0.000000 11 C 3.874015 4.347685 2.975855 3.452205 1.338501 12 C 3.296833 4.335492 2.491839 3.482983 2.397511 13 C 3.314577 5.525604 3.790658 4.234146 2.874808 14 C 2.701058 5.525627 4.234162 3.790683 2.486412 15 C 2.174343 4.335534 3.483022 2.491878 1.511013 16 H 4.254396 4.795192 4.257927 3.505538 1.085860 17 H 4.915013 4.795154 3.505512 4.257892 2.143982 18 H 4.191962 4.761323 2.768812 4.311262 3.337097 19 H 4.375977 6.413671 4.633895 5.179104 3.287932 20 H 3.687947 6.413701 5.179121 4.633932 2.771325 21 H 2.499443 4.761383 4.311309 2.768870 2.178669 22 H 3.397135 5.847163 4.043761 4.657862 3.867880 23 H 2.449268 5.847190 4.657881 4.043790 3.440052 11 12 13 14 15 11 C 0.000000 12 C 1.511015 0.000000 13 C 2.486413 1.556990 0.000000 14 C 2.874808 2.539940 1.555675 0.000000 15 C 2.397505 2.588629 2.539935 1.556989 0.000000 16 H 2.143984 3.433499 3.881864 3.331184 2.275828 17 H 1.085860 2.275828 3.331184 3.881862 3.433493 18 H 2.178669 1.093237 2.200786 3.502829 3.681376 19 H 2.771324 2.177381 1.093265 2.198496 3.285550 20 H 3.287937 3.285558 2.198500 1.093265 2.177383 21 H 3.337094 3.681376 3.502826 2.200787 1.093237 22 H 3.440054 2.183773 1.096570 2.199154 3.288689 23 H 3.867878 3.288692 2.199152 1.096570 2.183771 16 17 18 19 20 16 H 0.000000 17 H 2.553283 0.000000 18 H 4.294229 2.500351 0.000000 19 H 4.151742 3.356448 2.510102 0.000000 20 H 3.356452 4.151743 4.179070 2.338640 0.000000 21 H 2.500354 4.294226 4.773708 4.179069 2.510111 22 H 4.907486 4.256682 2.531395 1.758315 2.924786 23 H 4.256681 4.907482 4.190296 2.924782 1.758315 21 22 23 21 H 0.000000 22 H 4.190294 0.000000 23 H 2.531392 2.335840 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343503 -0.000018 0.283581 2 6 0 0.439885 0.776715 -0.764389 3 6 0 0.439879 -0.776687 -0.764429 4 1 0 2.238943 -0.000039 1.378695 5 1 0 0.346221 1.186292 -1.777624 6 1 0 0.346221 -1.186208 -1.777687 7 1 0 3.405348 -0.000019 0.008088 8 8 0 1.726663 1.143834 -0.273463 9 8 0 1.726649 -1.143843 -0.273507 10 6 0 -0.630585 -0.669284 1.479791 11 6 0 -0.630555 0.669216 1.479813 12 6 0 -0.731227 1.294310 0.107848 13 6 0 -2.034671 0.777869 -0.569309 14 6 0 -2.034705 -0.777806 -0.569335 15 6 0 -0.731281 -1.294319 0.107803 16 1 0 -0.563345 -1.276693 2.377357 17 1 0 -0.563294 1.276589 2.377402 18 1 0 -0.712312 2.386848 0.142034 19 1 0 -2.900709 1.169359 -0.028993 20 1 0 -2.900760 -1.169281 -0.029035 21 1 0 -0.712398 -2.386860 0.141942 22 1 0 -2.095909 1.167971 -1.592312 23 1 0 -2.095956 -1.167869 -1.592352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411372 1.1626174 1.0596446 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9856148845 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000101 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493003 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0092 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 0.000067677 0.000000008 0.000079692 2 6 0.000035312 0.000057352 0.000007924 3 6 0.000024913 -0.000064556 0.000016374 4 1 -0.000017517 0.000000046 -0.000024908 5 1 -0.000014319 0.000010686 0.000001635 6 1 -0.000015441 -0.000011794 0.000003076 7 1 -0.000021413 -0.000000038 -0.000022140 8 8 -0.000046377 -0.000021497 -0.000023428 9 8 -0.000048836 0.000021616 -0.000023978 10 6 0.000026630 -0.000039131 -0.000040609 11 6 0.000025154 0.000039886 -0.000038816 12 6 0.000011324 -0.000004305 0.000039565 13 6 -0.000011596 -0.000006044 -0.000002706 14 6 -0.000009179 0.000006494 -0.000004460 15 6 0.000023908 0.000010200 0.000029966 16 1 -0.000020301 -0.000003029 0.000003182 17 1 -0.000020049 0.000003237 0.000003144 18 1 0.000000965 0.000001631 -0.000002096 19 1 0.000008044 0.000002557 -0.000002849 20 1 0.000008117 -0.000002255 -0.000002623 21 1 0.000002465 -0.000000849 -0.000003341 22 1 -0.000004653 -0.000001859 0.000003691 23 1 -0.000004828 0.000001644 0.000003705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079692 RMS 0.000024703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043251 RMS 0.000009890 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -9.82D-07 DEPred=-9.13D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.04D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 ITU= 0 Eigenvalues --- 0.00440 0.00605 0.01295 0.01442 0.02110 Eigenvalues --- 0.02201 0.02646 0.02648 0.03443 0.04042 Eigenvalues --- 0.04484 0.04734 0.04873 0.05078 0.05183 Eigenvalues --- 0.05303 0.05425 0.05819 0.06605 0.07043 Eigenvalues --- 0.07211 0.07842 0.07864 0.07941 0.08243 Eigenvalues --- 0.08655 0.08798 0.09257 0.10402 0.10431 Eigenvalues --- 0.11706 0.12177 0.12269 0.15543 0.15997 Eigenvalues --- 0.17218 0.17237 0.18529 0.20388 0.22898 Eigenvalues --- 0.24994 0.28042 0.28495 0.31553 0.32464 Eigenvalues --- 0.32768 0.33060 0.33254 0.33500 0.33964 Eigenvalues --- 0.34884 0.34938 0.35278 0.35281 0.36005 Eigenvalues --- 0.36388 0.36861 0.37585 0.38958 0.40500 Eigenvalues --- 0.41304 0.41424 0.52161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.47965303D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15417 -0.18250 -0.00169 0.02117 0.00886 Iteration 1 RMS(Cart)= 0.00015678 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07888 -0.00002 -0.00005 -0.00005 -0.00010 2.07878 R2 2.07303 -0.00002 -0.00004 -0.00004 -0.00008 2.07296 R3 2.67193 0.00001 0.00007 -0.00004 0.00002 2.67196 R4 2.67194 0.00001 0.00007 -0.00004 0.00002 2.67196 R5 2.93550 0.00004 0.00004 0.00007 0.00010 2.93561 R6 2.07282 0.00000 -0.00001 0.00002 0.00001 2.07283 R7 2.69349 -0.00004 -0.00006 -0.00004 -0.00010 2.69339 R8 2.92768 -0.00001 -0.00003 -0.00005 -0.00008 2.92760 R9 2.07282 0.00000 -0.00001 0.00002 0.00001 2.07284 R10 2.69350 -0.00004 -0.00006 -0.00004 -0.00010 2.69339 R11 2.92776 -0.00003 -0.00015 -0.00001 -0.00016 2.92760 R12 2.52940 0.00003 -0.00001 0.00005 0.00004 2.52944 R13 2.85540 -0.00004 -0.00004 -0.00004 -0.00008 2.85532 R14 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R15 2.85540 -0.00004 -0.00004 -0.00004 -0.00008 2.85533 R16 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R17 2.94229 0.00001 0.00000 0.00005 0.00005 2.94234 R18 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R19 2.93980 0.00000 0.00000 -0.00001 -0.00001 2.93979 R20 2.06597 -0.00001 0.00000 -0.00004 -0.00004 2.06593 R21 2.07222 0.00000 0.00000 -0.00002 -0.00002 2.07220 R22 2.94228 0.00001 0.00000 0.00005 0.00006 2.94234 R23 2.06597 -0.00001 0.00000 -0.00004 -0.00004 2.06593 R24 2.07222 0.00000 0.00000 -0.00002 -0.00002 2.07220 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 A1 1.91984 0.00002 0.00020 0.00013 0.00033 1.92016 A2 1.92915 0.00000 -0.00008 0.00009 0.00000 1.92916 A3 1.92915 0.00000 -0.00008 0.00009 0.00001 1.92916 A4 1.90005 0.00000 -0.00004 -0.00005 -0.00009 1.89996 A5 1.90005 0.00000 -0.00004 -0.00005 -0.00009 1.89996 A6 1.88483 -0.00002 0.00004 -0.00020 -0.00016 1.88466 A7 1.95344 0.00001 0.00002 0.00008 0.00010 1.95354 A8 1.83131 -0.00001 0.00003 -0.00008 -0.00005 1.83126 A9 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A10 1.87452 0.00001 0.00003 0.00003 0.00006 1.87458 A11 1.90791 -0.00001 -0.00002 -0.00008 -0.00010 1.90781 A12 1.98501 0.00000 -0.00005 0.00006 0.00001 1.98502 A13 1.95344 0.00001 0.00002 0.00008 0.00010 1.95354 A14 1.83131 -0.00001 0.00003 -0.00009 -0.00005 1.83126 A15 1.91144 0.00000 0.00001 0.00000 0.00001 1.91145 A16 1.87452 0.00001 0.00003 0.00003 0.00006 1.87458 A17 1.90792 -0.00001 -0.00003 -0.00008 -0.00011 1.90781 A18 1.98501 0.00000 -0.00006 0.00007 0.00001 1.98502 A19 1.89777 0.00001 -0.00003 0.00007 0.00005 1.89781 A20 1.89777 0.00002 -0.00003 0.00007 0.00005 1.89782 A21 1.99728 0.00000 0.00001 0.00000 0.00001 1.99729 A22 2.16442 0.00000 0.00003 -0.00001 0.00002 2.16443 A23 2.12149 0.00000 -0.00005 0.00001 -0.00003 2.12146 A24 1.99728 0.00000 0.00000 0.00000 0.00001 1.99729 A25 2.16441 0.00000 0.00004 -0.00002 0.00002 2.16443 A26 2.12149 0.00000 -0.00004 0.00001 -0.00003 2.12146 A27 1.89929 0.00000 0.00001 0.00006 0.00007 1.89936 A28 1.85162 0.00000 0.00001 -0.00003 -0.00002 1.85160 A29 1.91602 0.00000 0.00016 -0.00009 0.00006 1.91608 A30 1.88962 0.00000 -0.00005 -0.00002 -0.00007 1.88955 A31 1.96479 0.00000 -0.00007 0.00007 0.00000 1.96480 A32 1.93860 0.00000 -0.00006 0.00002 -0.00004 1.93856 A33 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A34 1.90650 0.00000 -0.00005 -0.00001 -0.00006 1.90645 A35 1.91186 0.00000 0.00004 0.00001 0.00004 1.91190 A36 1.93701 0.00000 0.00003 0.00002 0.00005 1.93706 A37 1.93449 0.00000 -0.00002 0.00001 -0.00001 1.93448 A38 1.86443 0.00000 0.00000 -0.00003 -0.00002 1.86441 A39 1.90891 0.00000 0.00001 0.00000 0.00000 1.90892 A40 1.93702 0.00000 0.00002 0.00003 0.00005 1.93706 A41 1.93449 0.00000 -0.00001 0.00000 -0.00001 1.93448 A42 1.90651 0.00000 -0.00006 -0.00001 -0.00006 1.90645 A43 1.91186 0.00000 0.00004 0.00000 0.00004 1.91190 A44 1.86444 0.00000 0.00000 -0.00003 -0.00002 1.86441 A45 1.89928 0.00000 0.00002 0.00006 0.00008 1.89936 A46 1.85161 0.00000 0.00002 -0.00004 -0.00001 1.85160 A47 1.91603 0.00000 0.00013 -0.00008 0.00005 1.91608 A48 1.88962 -0.00001 -0.00005 -0.00002 -0.00007 1.88955 A49 1.96479 0.00000 -0.00007 0.00007 0.00000 1.96480 A50 1.93860 0.00000 -0.00006 0.00002 -0.00004 1.93856 D1 -1.73436 0.00001 0.00000 0.00048 0.00048 -1.73387 D2 2.43831 -0.00002 -0.00017 0.00030 0.00014 2.43844 D3 0.37794 0.00000 -0.00012 0.00051 0.00039 0.37833 D4 1.73437 -0.00001 0.00000 -0.00048 -0.00049 1.73388 D5 -2.43830 0.00002 0.00017 -0.00030 -0.00014 -2.43843 D6 -0.37794 0.00000 0.00012 -0.00051 -0.00039 -0.37833 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.02745 0.00001 0.00006 0.00003 0.00009 2.02754 D9 -2.11876 0.00001 0.00002 0.00005 0.00007 -2.11869 D10 -2.02743 -0.00001 -0.00006 -0.00003 -0.00009 -2.02752 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.13698 0.00000 -0.00004 0.00003 -0.00002 2.13696 D13 2.11878 -0.00001 -0.00002 -0.00006 -0.00007 2.11871 D14 -2.13696 0.00000 0.00004 -0.00003 0.00002 -2.13695 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -0.22643 0.00000 0.00008 -0.00032 -0.00025 -0.22668 D17 -2.30759 -0.00001 0.00002 -0.00038 -0.00036 -2.30795 D18 1.86210 -0.00001 0.00007 -0.00034 -0.00028 1.86182 D19 0.94653 0.00000 -0.00003 -0.00004 -0.00007 0.94646 D20 -1.08318 0.00000 0.00002 -0.00002 0.00000 -1.08318 D21 3.10397 0.00000 -0.00001 0.00003 0.00002 3.10400 D22 3.09253 0.00000 -0.00002 0.00000 -0.00002 3.09251 D23 1.06282 0.00000 0.00003 0.00002 0.00005 1.06287 D24 -1.03321 0.00000 0.00000 0.00007 0.00007 -1.03314 D25 -1.09593 0.00000 -0.00004 0.00003 -0.00001 -1.09594 D26 -3.12564 0.00001 0.00001 0.00004 0.00006 -3.12558 D27 1.06151 0.00001 -0.00001 0.00010 0.00008 1.06159 D28 0.22641 0.00000 -0.00007 0.00032 0.00025 0.22666 D29 2.30757 0.00001 -0.00002 0.00038 0.00037 2.30794 D30 -1.86211 0.00000 -0.00008 0.00035 0.00027 -1.86184 D31 -0.94654 0.00000 0.00002 0.00004 0.00006 -0.94647 D32 1.08316 0.00000 -0.00001 0.00002 0.00001 1.08317 D33 -3.10398 0.00000 0.00000 -0.00003 -0.00002 -3.10400 D34 -3.09253 0.00000 0.00000 0.00000 0.00001 -3.09252 D35 -1.06283 0.00000 -0.00003 -0.00002 -0.00005 -1.06288 D36 1.03321 0.00000 -0.00001 -0.00007 -0.00008 1.03313 D37 1.09592 0.00000 0.00003 -0.00003 0.00001 1.09593 D38 3.12562 -0.00001 0.00000 -0.00005 -0.00005 3.12558 D39 -1.06152 -0.00001 0.00002 -0.00010 -0.00008 -1.06160 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14006 -0.00001 -0.00029 -0.00035 -0.00064 -3.14070 D42 3.14006 0.00001 0.00030 0.00034 0.00064 3.14070 D43 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 D44 0.99729 0.00000 0.00000 -0.00005 -0.00005 0.99724 D45 -1.00787 0.00000 -0.00002 -0.00002 -0.00004 -1.00791 D46 3.12539 0.00000 0.00014 -0.00007 0.00007 3.12546 D47 -2.14280 -0.00001 -0.00030 -0.00038 -0.00068 -2.14349 D48 2.13522 -0.00001 -0.00032 -0.00035 -0.00067 2.13455 D49 -0.01471 -0.00001 -0.00016 -0.00040 -0.00056 -0.01527 D50 -0.99732 0.00000 0.00005 0.00003 0.00008 -0.99724 D51 1.00786 0.00000 0.00004 0.00001 0.00005 1.00791 D52 -3.12541 0.00000 -0.00012 0.00006 -0.00005 -3.12546 D53 2.14279 0.00001 0.00032 0.00038 0.00070 2.14349 D54 -2.13522 0.00001 0.00031 0.00035 0.00067 -2.13455 D55 0.01470 0.00001 0.00016 0.00040 0.00057 0.01527 D56 1.08151 0.00000 -0.00004 0.00003 -0.00001 1.08150 D57 -3.07851 0.00000 -0.00004 0.00006 0.00002 -3.07850 D58 -1.04193 0.00000 -0.00005 0.00002 -0.00002 -1.04195 D59 -0.95471 0.00000 -0.00003 -0.00001 -0.00004 -0.95476 D60 1.16845 0.00000 -0.00003 0.00001 -0.00001 1.16844 D61 -3.07815 0.00000 -0.00003 -0.00002 -0.00005 -3.07820 D62 -3.12041 0.00000 0.00012 -0.00009 0.00003 -3.12037 D63 -0.99724 0.00000 0.00013 -0.00007 0.00006 -0.99718 D64 1.03934 0.00000 0.00012 -0.00010 0.00002 1.03936 D65 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D66 2.10467 0.00000 -0.00004 0.00000 -0.00004 2.10463 D67 -2.10973 0.00000 -0.00003 -0.00001 -0.00004 -2.10977 D68 -2.10467 0.00000 0.00006 -0.00001 0.00005 -2.10462 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06880 0.00000 0.00001 -0.00002 -0.00001 2.06879 D71 2.10973 0.00000 0.00004 0.00001 0.00005 2.10978 D72 -2.06879 0.00000 -0.00001 0.00001 0.00001 -2.06878 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.08148 0.00000 -0.00001 -0.00001 -0.00002 -1.08150 D75 0.95472 0.00000 0.00001 0.00002 0.00003 0.95475 D76 3.12042 0.00000 -0.00015 0.00010 -0.00005 3.12037 D77 3.07854 0.00000 0.00000 -0.00004 -0.00004 3.07849 D78 -1.16845 0.00000 0.00001 -0.00001 0.00000 -1.16844 D79 0.99725 0.00000 -0.00015 0.00007 -0.00007 0.99718 D80 1.04195 0.00000 0.00000 -0.00001 0.00000 1.04195 D81 3.07815 0.00000 0.00002 0.00002 0.00005 3.07820 D82 -1.03934 0.00000 -0.00014 0.00011 -0.00003 -1.03937 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-5.850865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1001 -DE/DX = 0.0 ! ! R2 R(1,7) 1.097 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4139 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4139 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5534 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4253 -DE/DX = 0.0 ! ! R8 R(2,12) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4253 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3385 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0859 -DE/DX = 0.0 ! ! R17 R(12,13) 1.557 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0932 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5557 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0933 -DE/DX = 0.0 ! ! R21 R(13,22) 1.0966 -DE/DX = 0.0 ! ! R22 R(14,15) 1.557 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0933 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0966 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0932 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.9985 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5324 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5323 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8651 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8651 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.9928 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9239 -DE/DX = 0.0 ! ! A8 A(3,2,8) 104.9265 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.518 -DE/DX = 0.0 ! ! A10 A(5,2,8) 107.402 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.3153 -DE/DX = 0.0 ! ! A12 A(8,2,12) 113.7326 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9237 -DE/DX = 0.0 ! ! A14 A(2,3,9) 104.9265 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.5175 -DE/DX = 0.0 ! ! A16 A(6,3,9) 107.4022 -DE/DX = 0.0 ! ! A17 A(6,3,15) 109.3158 -DE/DX = 0.0 ! ! A18 A(9,3,15) 113.7326 -DE/DX = 0.0 ! ! A19 A(1,8,2) 108.7341 -DE/DX = 0.0 ! ! A20 A(1,9,3) 108.7341 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4356 -DE/DX = 0.0 ! ! A22 A(11,10,16) 124.0119 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.5525 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4359 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0117 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5523 -DE/DX = 0.0 ! ! A27 A(2,12,11) 108.8214 -DE/DX = 0.0 ! ! A28 A(2,12,13) 106.09 -DE/DX = 0.0 ! ! A29 A(2,12,18) 109.7797 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.2673 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.5743 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.0735 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.3731 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.2347 -DE/DX = 0.0 ! ! A35 A(12,13,22) 109.5415 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9825 -DE/DX = 0.0 ! ! A37 A(14,13,22) 110.8383 -DE/DX = 0.0 ! ! A38 A(19,13,22) 106.8243 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3728 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9828 -DE/DX = 0.0 ! ! A41 A(13,14,23) 110.8381 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.2349 -DE/DX = 0.0 ! ! A43 A(15,14,23) 109.5414 -DE/DX = 0.0 ! ! A44 A(20,14,23) 106.8243 -DE/DX = 0.0 ! ! A45 A(3,15,10) 108.8205 -DE/DX = 0.0 ! ! A46 A(3,15,14) 106.0896 -DE/DX = 0.0 ! ! A47 A(3,15,21) 109.7805 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2673 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.5745 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.0736 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -99.3713 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 139.7046 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 21.6546 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 99.3719 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -139.7041 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -21.6541 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0005 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 116.1644 -DE/DX = 0.0 ! ! D9 D(5,2,3,15) -121.3962 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -116.1632 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 0.0006 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 122.44 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 121.3971 -DE/DX = 0.0 ! ! D14 D(12,2,3,9) -122.439 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) 0.0004 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -12.9734 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -132.2153 -DE/DX = 0.0 ! ! D18 D(12,2,8,1) 106.6904 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) 54.2322 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -62.0615 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 177.8446 -DE/DX = 0.0 ! ! D22 D(5,2,12,11) 177.189 -DE/DX = 0.0 ! ! D23 D(5,2,12,13) 60.8953 -DE/DX = 0.0 ! ! D24 D(5,2,12,18) -59.1986 -DE/DX = 0.0 ! ! D25 D(8,2,12,11) -62.7923 -DE/DX = 0.0 ! ! D26 D(8,2,12,13) -179.086 -DE/DX = 0.0 ! ! D27 D(8,2,12,18) 60.8201 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) 12.9724 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) 132.2141 -DE/DX = 0.0 ! ! D30 D(15,3,9,1) -106.6909 -DE/DX = 0.0 ! ! D31 D(2,3,15,10) -54.2325 -DE/DX = 0.0 ! ! D32 D(2,3,15,14) 62.0607 -DE/DX = 0.0 ! ! D33 D(2,3,15,21) -177.845 -DE/DX = 0.0 ! ! D34 D(6,3,15,10) -177.189 -DE/DX = 0.0 ! ! D35 D(6,3,15,14) -60.8958 -DE/DX = 0.0 ! ! D36 D(6,3,15,21) 59.1985 -DE/DX = 0.0 ! ! D37 D(9,3,15,10) 62.7917 -DE/DX = 0.0 ! ! D38 D(9,3,15,14) 179.0849 -DE/DX = 0.0 ! ! D39 D(9,3,15,21) -60.8208 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0002 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.9125 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) 179.9122 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) -0.0005 -DE/DX = 0.0 ! ! D44 D(11,10,15,3) 57.1408 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7466 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.0716 -DE/DX = 0.0 ! ! D47 D(16,10,15,3) -122.7736 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) 122.339 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -0.8428 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) -57.1423 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.746 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.0726 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) 122.7728 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -122.339 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 0.8425 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) 61.9658 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) -176.3858 -DE/DX = 0.0 ! ! D58 D(2,12,13,22) -59.6981 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.7011 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 66.9473 -DE/DX = 0.0 ! ! D61 D(11,12,13,22) -176.365 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -178.7861 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -57.1377 -DE/DX = 0.0 ! ! D64 D(18,12,13,22) 59.5501 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0002 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.5885 -DE/DX = 0.0 ! ! D67 D(12,13,14,23) -120.8784 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.5885 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D70 D(19,13,14,23) 118.5333 -DE/DX = 0.0 ! ! D71 D(22,13,14,15) 120.8784 -DE/DX = 0.0 ! ! D72 D(22,13,14,20) -118.5329 -DE/DX = 0.0 ! ! D73 D(22,13,14,23) 0.0003 -DE/DX = 0.0 ! ! D74 D(13,14,15,3) -61.964 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7017 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 178.787 -DE/DX = 0.0 ! ! D77 D(20,14,15,3) 176.3872 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.9471 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 57.1382 -DE/DX = 0.0 ! ! D80 D(23,14,15,3) 59.6994 -DE/DX = 0.0 ! ! D81 D(23,14,15,10) 176.3651 -DE/DX = 0.0 ! ! D82 D(23,14,15,21) -59.5496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555475 0.653181 -0.079601 2 6 0 -2.468783 1.430767 -1.109130 3 6 0 -2.469091 -0.122635 -1.109896 4 1 0 -0.649657 0.652665 1.016454 5 1 0 -2.571961 1.840837 -2.121240 6 1 0 -2.572421 -0.531663 -2.122413 7 1 0 0.503713 0.653109 -0.365140 8 8 0 -1.177342 1.797412 -0.630243 9 8 0 -1.177800 -0.490265 -0.631356 10 6 0 -3.518229 -0.016084 1.144412 11 6 0 -3.517939 1.322417 1.145060 12 6 0 -3.631481 1.948174 -0.225597 13 6 0 -4.941380 1.432297 -0.890619 14 6 0 -4.941716 -0.123377 -0.891372 15 6 0 -3.632037 -0.640455 -0.226853 16 1 0 -3.442608 -0.623927 2.041018 17 1 0 -3.442061 1.929355 2.042256 18 1 0 -3.612030 3.040692 -0.191081 19 1 0 -5.802185 1.823698 -0.341941 20 1 0 -5.802690 -0.514942 -0.343076 21 1 0 -3.613043 -1.733015 -0.193404 22 1 0 -5.012230 1.822892 -1.912814 23 1 0 -5.012730 -0.512948 -1.913945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307665 0.000000 3 C 2.307666 1.553402 0.000000 4 H 1.100094 2.903923 2.903928 0.000000 5 H 3.105645 1.096891 2.211023 3.866798 0.000000 6 H 3.105641 2.211021 1.096891 3.866800 2.372500 7 H 1.097002 3.161330 3.161330 1.799740 3.735553 8 O 1.413927 1.425336 2.363316 2.073766 2.042038 9 O 1.413927 2.363317 1.425337 2.073765 3.097979 10 C 3.274757 2.876311 2.488765 2.948271 3.874024 11 C 3.274731 2.488743 2.876297 2.948245 3.439819 12 C 3.340678 1.549260 2.534045 3.480274 2.174297 13 C 4.527796 2.482234 2.928841 4.760635 2.701014 14 C 4.527817 2.928853 2.482263 4.760653 3.314582 15 C 3.340720 2.534074 1.549305 3.480310 3.296858 16 H 3.803099 3.885039 3.335758 3.237281 4.915025 17 H 3.803062 3.335730 3.885023 3.237241 4.254364 18 H 3.880099 2.177542 3.486714 3.992051 2.499382 19 H 5.382090 3.443042 3.935414 5.455740 3.687892 20 H 5.382118 3.935423 3.443080 5.455766 4.375977 21 H 3.880156 3.486747 2.177592 3.992103 4.191995 22 H 4.958987 2.696069 3.301107 5.383501 2.449220 23 H 4.959012 3.301124 2.696097 5.383521 3.397151 6 7 8 9 10 6 H 0.000000 7 H 3.735545 0.000000 8 O 3.097968 2.050770 0.000000 9 O 2.042041 2.050771 2.287677 0.000000 10 C 3.439843 4.347710 3.452234 2.975871 0.000000 11 C 3.874015 4.347685 2.975855 3.452205 1.338501 12 C 3.296833 4.335492 2.491839 3.482983 2.397511 13 C 3.314577 5.525604 3.790658 4.234146 2.874808 14 C 2.701058 5.525627 4.234162 3.790683 2.486412 15 C 2.174343 4.335534 3.483022 2.491878 1.511013 16 H 4.254396 4.795192 4.257927 3.505538 1.085860 17 H 4.915013 4.795154 3.505512 4.257892 2.143982 18 H 4.191962 4.761323 2.768812 4.311262 3.337097 19 H 4.375977 6.413671 4.633895 5.179104 3.287932 20 H 3.687947 6.413701 5.179121 4.633932 2.771325 21 H 2.499443 4.761383 4.311309 2.768870 2.178669 22 H 3.397135 5.847163 4.043761 4.657862 3.867880 23 H 2.449268 5.847190 4.657881 4.043790 3.440052 11 12 13 14 15 11 C 0.000000 12 C 1.511015 0.000000 13 C 2.486413 1.556990 0.000000 14 C 2.874808 2.539940 1.555675 0.000000 15 C 2.397505 2.588629 2.539935 1.556989 0.000000 16 H 2.143984 3.433499 3.881864 3.331184 2.275828 17 H 1.085860 2.275828 3.331184 3.881862 3.433493 18 H 2.178669 1.093237 2.200786 3.502829 3.681376 19 H 2.771324 2.177381 1.093265 2.198496 3.285550 20 H 3.287937 3.285558 2.198500 1.093265 2.177383 21 H 3.337094 3.681376 3.502826 2.200787 1.093237 22 H 3.440054 2.183773 1.096570 2.199154 3.288689 23 H 3.867878 3.288692 2.199152 1.096570 2.183771 16 17 18 19 20 16 H 0.000000 17 H 2.553283 0.000000 18 H 4.294229 2.500351 0.000000 19 H 4.151742 3.356448 2.510102 0.000000 20 H 3.356452 4.151743 4.179070 2.338640 0.000000 21 H 2.500354 4.294226 4.773708 4.179069 2.510111 22 H 4.907486 4.256682 2.531395 1.758315 2.924786 23 H 4.256681 4.907482 4.190296 2.924782 1.758315 21 22 23 21 H 0.000000 22 H 4.190294 0.000000 23 H 2.531392 2.335840 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343503 -0.000018 0.283581 2 6 0 0.439885 0.776715 -0.764389 3 6 0 0.439879 -0.776687 -0.764429 4 1 0 2.238943 -0.000039 1.378695 5 1 0 0.346221 1.186292 -1.777624 6 1 0 0.346221 -1.186208 -1.777687 7 1 0 3.405348 -0.000019 0.008088 8 8 0 1.726663 1.143834 -0.273463 9 8 0 1.726649 -1.143843 -0.273507 10 6 0 -0.630585 -0.669284 1.479791 11 6 0 -0.630555 0.669216 1.479813 12 6 0 -0.731227 1.294310 0.107848 13 6 0 -2.034671 0.777869 -0.569309 14 6 0 -2.034705 -0.777806 -0.569335 15 6 0 -0.731281 -1.294319 0.107803 16 1 0 -0.563345 -1.276693 2.377357 17 1 0 -0.563294 1.276589 2.377402 18 1 0 -0.712312 2.386848 0.142034 19 1 0 -2.900709 1.169359 -0.028993 20 1 0 -2.900760 -1.169281 -0.029035 21 1 0 -0.712398 -2.386860 0.141942 22 1 0 -2.095909 1.167971 -1.592312 23 1 0 -2.095956 -1.167869 -1.592352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411372 1.1626174 1.0596446 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23802 -10.23784 Alpha occ. eigenvalues -- -10.19248 -10.19246 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07914 -0.98872 -0.86363 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74241 -0.63937 -0.61370 -0.59426 Alpha occ. eigenvalues -- -0.59261 -0.52813 -0.49878 -0.49678 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40961 -0.39962 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34465 Alpha occ. eigenvalues -- -0.32567 -0.30878 -0.30212 -0.26236 -0.25769 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01655 0.07617 0.09721 0.11681 0.12600 Alpha virt. eigenvalues -- 0.13927 0.14514 0.14535 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16476 0.18383 0.18534 0.19498 0.20581 Alpha virt. eigenvalues -- 0.21101 0.22338 0.22812 0.23738 0.23950 Alpha virt. eigenvalues -- 0.25613 0.28254 0.31531 0.34350 0.40989 Alpha virt. eigenvalues -- 0.41248 0.47666 0.50450 0.52353 0.53028 Alpha virt. eigenvalues -- 0.53934 0.55577 0.55953 0.58070 0.59381 Alpha virt. eigenvalues -- 0.60289 0.61362 0.63380 0.63717 0.65145 Alpha virt. eigenvalues -- 0.67810 0.68373 0.69695 0.72235 0.74459 Alpha virt. eigenvalues -- 0.78938 0.79157 0.80506 0.80640 0.81954 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83963 0.84304 0.85231 Alpha virt. eigenvalues -- 0.87123 0.87788 0.88192 0.90554 0.91703 Alpha virt. eigenvalues -- 0.93042 0.93924 0.95267 0.95797 0.99808 Alpha virt. eigenvalues -- 1.04386 1.07441 1.09902 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20355 1.24448 1.25181 1.28707 Alpha virt. eigenvalues -- 1.36649 1.37520 1.43017 1.45295 1.46480 Alpha virt. eigenvalues -- 1.52159 1.52195 1.61258 1.61876 1.63149 Alpha virt. eigenvalues -- 1.63746 1.64338 1.68292 1.70684 1.71444 Alpha virt. eigenvalues -- 1.74741 1.77000 1.77653 1.79034 1.83585 Alpha virt. eigenvalues -- 1.86627 1.87974 1.89613 1.89944 1.92397 Alpha virt. eigenvalues -- 1.95557 1.96094 1.96221 1.97192 1.97357 Alpha virt. eigenvalues -- 2.00421 2.01754 2.04342 2.04706 2.06654 Alpha virt. eigenvalues -- 2.09435 2.11716 2.12004 2.17461 2.19234 Alpha virt. eigenvalues -- 2.21703 2.23102 2.24025 2.27508 2.29313 Alpha virt. eigenvalues -- 2.31989 2.34460 2.35500 2.35723 2.37542 Alpha virt. eigenvalues -- 2.40445 2.41223 2.44532 2.44855 2.47515 Alpha virt. eigenvalues -- 2.48841 2.48948 2.52981 2.55292 2.55310 Alpha virt. eigenvalues -- 2.58018 2.59800 2.60374 2.62420 2.63493 Alpha virt. eigenvalues -- 2.64547 2.66928 2.71448 2.72968 2.73641 Alpha virt. eigenvalues -- 2.76345 2.77590 2.78018 2.79170 2.80534 Alpha virt. eigenvalues -- 2.83725 2.83788 2.89846 2.91969 2.92611 Alpha virt. eigenvalues -- 2.94264 2.96853 3.01813 3.02577 3.09964 Alpha virt. eigenvalues -- 3.23783 3.24198 3.26769 3.28062 3.32418 Alpha virt. eigenvalues -- 3.36587 3.40758 3.42088 3.43592 3.43805 Alpha virt. eigenvalues -- 3.46299 3.54862 3.68313 4.06984 4.30816 Alpha virt. eigenvalues -- 4.32062 4.40424 4.46225 4.56281 4.61656 Alpha virt. eigenvalues -- 4.71127 4.78723 4.85246 5.18238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.519350 -0.057636 -0.057637 0.368771 0.006043 0.006042 2 C -0.057636 4.845956 0.329736 0.001046 0.376236 -0.034702 3 C -0.057637 0.329736 4.845963 0.001047 -0.034702 0.376232 4 H 0.368771 0.001046 0.001047 0.704997 -0.000524 -0.000524 5 H 0.006043 0.376236 -0.034702 -0.000524 0.658285 -0.006531 6 H 0.006042 -0.034702 0.376232 -0.000524 -0.006531 0.658283 7 H 0.374310 0.003084 0.003084 -0.071485 0.000240 0.000240 8 O 0.263921 0.238272 -0.035051 -0.049443 -0.040457 0.002283 9 O 0.263920 -0.035049 0.238271 -0.049443 0.002283 -0.040457 10 C 0.000891 -0.028182 -0.028240 0.001410 0.000918 0.005932 11 C 0.000891 -0.028241 -0.028183 0.001410 0.005933 0.000918 12 C 0.000206 0.340998 -0.049704 0.002622 -0.063460 0.002704 13 C -0.000023 -0.034676 -0.015522 -0.000088 -0.001053 0.000630 14 C -0.000023 -0.015522 -0.034675 -0.000088 0.000629 -0.001052 15 C 0.000206 -0.049703 0.340996 0.002622 0.002704 -0.063456 16 H -0.000091 0.000113 0.002049 0.000339 0.000019 -0.000182 17 H -0.000091 0.002049 0.000113 0.000339 -0.000182 0.000019 18 H -0.000354 -0.036910 0.005620 0.000095 -0.004411 -0.000201 19 H 0.000002 0.003677 0.000255 0.000001 -0.000221 0.000021 20 H 0.000002 0.000255 0.003677 0.000001 0.000021 -0.000221 21 H -0.000353 0.005620 -0.036906 0.000095 -0.000201 -0.004410 22 H -0.000009 -0.006179 0.001464 -0.000003 0.006515 -0.000434 23 H -0.000009 0.001464 -0.006178 -0.000003 -0.000434 0.006514 7 8 9 10 11 12 1 C 0.374310 0.263921 0.263920 0.000891 0.000891 0.000206 2 C 0.003084 0.238272 -0.035049 -0.028182 -0.028241 0.340998 3 C 0.003084 -0.035051 0.238271 -0.028240 -0.028183 -0.049704 4 H -0.071485 -0.049443 -0.049443 0.001410 0.001410 0.002622 5 H 0.000240 -0.040457 0.002283 0.000918 0.005933 -0.063460 6 H 0.000240 0.002283 -0.040457 0.005932 0.000918 0.002704 7 H 0.660703 -0.033445 -0.033445 0.000354 0.000354 -0.000425 8 O -0.033445 8.269520 -0.049086 -0.000906 0.005527 -0.050355 9 O -0.033445 -0.049086 8.269516 0.005527 -0.000906 0.000160 10 C 0.000354 -0.000906 0.005527 4.897273 0.656937 -0.048447 11 C 0.000354 0.005527 -0.000906 0.656937 4.897278 0.358989 12 C -0.000425 -0.050355 0.000160 -0.048447 0.358989 5.048857 13 C 0.000014 0.002762 0.000232 -0.030020 -0.032232 0.328254 14 C 0.000014 0.000232 0.002762 -0.032232 -0.030021 -0.045529 15 C -0.000425 0.000161 -0.050352 0.358988 -0.048447 0.006710 16 H -0.000003 -0.000026 0.000161 0.378765 -0.045776 0.005271 17 H -0.000003 0.000161 -0.000026 -0.045776 0.378765 -0.041197 18 H -0.000004 0.000290 -0.000067 0.006467 -0.036533 0.379804 19 H 0.000000 -0.000066 0.000002 0.002201 -0.004838 -0.025164 20 H 0.000000 0.000002 -0.000066 -0.004838 0.002201 0.001554 21 H -0.000004 -0.000067 0.000290 -0.036533 0.006467 0.000028 22 H 0.000000 0.000072 0.000001 0.001047 0.005070 -0.035417 23 H 0.000000 0.000001 0.000072 0.005070 0.001047 0.001109 13 14 15 16 17 18 1 C -0.000023 -0.000023 0.000206 -0.000091 -0.000091 -0.000354 2 C -0.034676 -0.015522 -0.049703 0.000113 0.002049 -0.036910 3 C -0.015522 -0.034675 0.340996 0.002049 0.000113 0.005620 4 H -0.000088 -0.000088 0.002622 0.000339 0.000339 0.000095 5 H -0.001053 0.000629 0.002704 0.000019 -0.000182 -0.004411 6 H 0.000630 -0.001052 -0.063456 -0.000182 0.000019 -0.000201 7 H 0.000014 0.000014 -0.000425 -0.000003 -0.000003 -0.000004 8 O 0.002762 0.000232 0.000161 -0.000026 0.000161 0.000290 9 O 0.000232 0.002762 -0.050352 0.000161 -0.000026 -0.000067 10 C -0.030020 -0.032232 0.358988 0.378765 -0.045776 0.006467 11 C -0.032232 -0.030021 -0.048447 -0.045776 0.378765 -0.036533 12 C 0.328254 -0.045529 0.006710 0.005271 -0.041197 0.379804 13 C 5.002801 0.353432 -0.045531 -0.000058 0.002772 -0.035507 14 C 0.353432 5.002795 0.328255 0.002772 -0.000058 0.005418 15 C -0.045531 0.328255 5.048859 -0.041197 0.005271 0.000028 16 H -0.000058 0.002772 -0.041197 0.624963 -0.007260 -0.000142 17 H 0.002772 -0.000058 0.005271 -0.007260 0.624963 -0.006246 18 H -0.035507 0.005418 0.000028 -0.000142 -0.006246 0.639416 19 H 0.375634 -0.030839 0.001554 -0.000010 0.000563 -0.003025 20 H -0.030839 0.375635 -0.025165 0.000563 -0.000010 -0.000139 21 H 0.005418 -0.035507 0.379804 -0.006246 -0.000142 0.000000 22 H 0.369314 -0.032464 0.001109 0.000019 -0.000182 -0.002122 23 H -0.032464 0.369314 -0.035417 -0.000182 0.000019 -0.000165 19 20 21 22 23 1 C 0.000002 0.000002 -0.000353 -0.000009 -0.000009 2 C 0.003677 0.000255 0.005620 -0.006179 0.001464 3 C 0.000255 0.003677 -0.036906 0.001464 -0.006178 4 H 0.000001 0.000001 0.000095 -0.000003 -0.000003 5 H -0.000221 0.000021 -0.000201 0.006515 -0.000434 6 H 0.000021 -0.000221 -0.004410 -0.000434 0.006514 7 H 0.000000 0.000000 -0.000004 0.000000 0.000000 8 O -0.000066 0.000002 -0.000067 0.000072 0.000001 9 O 0.000002 -0.000066 0.000290 0.000001 0.000072 10 C 0.002201 -0.004838 -0.036533 0.001047 0.005070 11 C -0.004838 0.002201 0.006467 0.005070 0.001047 12 C -0.025164 0.001554 0.000028 -0.035417 0.001109 13 C 0.375634 -0.030839 0.005418 0.369314 -0.032464 14 C -0.030839 0.375635 -0.035507 -0.032464 0.369314 15 C 0.001554 -0.025165 0.379804 0.001109 -0.035417 16 H -0.000010 0.000563 -0.006246 0.000019 -0.000182 17 H 0.000563 -0.000010 -0.000142 -0.000182 0.000019 18 H -0.003025 -0.000139 0.000000 -0.002122 -0.000165 19 H 0.620818 -0.011497 -0.000139 -0.037588 0.004504 20 H -0.011497 0.620818 -0.003025 0.004504 -0.037588 21 H -0.000139 -0.003025 0.639414 -0.000165 -0.002123 22 H -0.037588 0.004504 -0.000165 0.641261 -0.010267 23 H 0.004504 -0.037588 -0.002123 -0.010267 0.641262 Mulliken charges: 1 1 C 0.311668 2 C 0.178294 3 C 0.178292 4 H 0.086806 5 H 0.092348 6 H 0.092348 7 H 0.096839 8 O -0.524301 9 O -0.524300 10 C -0.066607 11 C -0.066612 12 C -0.117569 13 C -0.183249 14 C -0.183247 15 C -0.117575 16 H 0.086138 17 H 0.086137 18 H 0.088688 19 H 0.104155 20 H 0.104155 21 H 0.088687 22 H 0.094453 23 H 0.094453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495313 2 C 0.270641 3 C 0.270640 8 O -0.524301 9 O -0.524300 10 C 0.019531 11 C 0.019525 12 C -0.028882 13 C 0.015358 14 C 0.015361 15 C -0.028888 Electronic spatial extent (au): = 1342.6744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6821 Y= 0.0000 Z= 0.0837 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8170 YY= -66.7492 ZZ= -62.2196 XY= 0.0000 XZ= 2.0032 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8884 YY= -1.8206 ZZ= 2.7090 XY= 0.0000 XZ= 2.0032 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2534 YYY= 0.0001 ZZZ= -1.3501 XYY= -6.8257 XXY= -0.0004 XXZ= 3.2431 XZZ= 5.0585 YZZ= 0.0000 YYZ= 1.5622 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8160 YYYY= -445.9182 ZZZZ= -350.4135 XXXY= -0.0007 XXXZ= 5.8841 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= -2.2338 ZZZY= 0.0002 XXYY= -250.1027 XXZZ= -222.9476 YYZZ= -128.8293 XXYZ= -0.0003 YYXZ= -0.7138 ZZXY= 0.0002 N-N= 6.749856148845D+02 E-N=-2.515265626532D+03 KE= 4.960499271356D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|MN915|12 -Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-0.5554750445,0.65318 10214,-0.0796006344|C,-2.4687831378,1.4307667157,-1.1091300555|C,-2.46 909073,-0.1226351259,-1.1098958714|H,-0.6496568916,0.6526651672,1.0164 543799|H,-2.5719605886,1.84083708,-2.1212399271|H,-2.5724212418,-0.531 6629353,-2.1224125285|H,0.5037134555,0.6531085501,-0.3651397529|O,-1.1 77341856,1.7974116718,-0.6302426823|O,-1.1777999421,-0.4902650044,-0.6 313558011|C,-3.5182289229,-0.0160837528,1.1444122163|C,-3.5179386494,1 .3224166911,1.1450603717|C,-3.6314805178,1.9481736207,-0.2255969504|C, -4.9413797563,1.4322971722,-0.8906193834|C,-4.9417157789,-0.1233774925 ,-0.8913720222|C,-3.6320365287,-0.6404552582,-0.2268526505|H,-3.442607 5045,-0.6239267629,2.0410176217|H,-3.442061079,1.9293553811,2.04225643 12|H,-3.6120303464,3.0406921405,-0.1910809707|H,-5.8021850007,1.823697 6768,-0.3419411102|H,-5.802689991,-0.5149423806,-0.3430761408|H,-3.613 0431013,-1.7330154784,-0.1934044669|H,-5.0122297754,1.8228916033,-1.91 28136842|H,-5.0127297906,-0.5129484608,-1.9139453884||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.602493|RMSD=3.593e-009|RMSF=2.470e-005|Dipo le=-0.6614619,0.0001182,0.0392118|Quadrupole=-0.6320589,-1.3535706,1.9 856296,-0.0008433,1.51439,-0.0019548|PG=C01 [X(C9H12O2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 34 minutes 5.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 19:00:49 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=101,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5554750445,0.6531810214,-0.0796006344 C,0,-2.4687831378,1.4307667157,-1.1091300555 C,0,-2.46909073,-0.1226351259,-1.1098958714 H,0,-0.6496568916,0.6526651672,1.0164543799 H,0,-2.5719605886,1.84083708,-2.1212399271 H,0,-2.5724212418,-0.5316629353,-2.1224125285 H,0,0.5037134555,0.6531085501,-0.3651397529 O,0,-1.177341856,1.7974116718,-0.6302426823 O,0,-1.1777999421,-0.4902650044,-0.6313558011 C,0,-3.5182289229,-0.0160837528,1.1444122163 C,0,-3.5179386494,1.3224166911,1.1450603717 C,0,-3.6314805178,1.9481736207,-0.2255969504 C,0,-4.9413797563,1.4322971722,-0.8906193834 C,0,-4.9417157789,-0.1233774925,-0.8913720222 C,0,-3.6320365287,-0.6404552582,-0.2268526505 H,0,-3.4426075045,-0.6239267629,2.0410176217 H,0,-3.442061079,1.9293553811,2.0422564312 H,0,-3.6120303464,3.0406921405,-0.1910809707 H,0,-5.8021850007,1.8236976768,-0.3419411102 H,0,-5.802689991,-0.5149423806,-0.3430761408 H,0,-3.6130431013,-1.7330154784,-0.1934044669 H,0,-5.0122297754,1.8228916033,-1.9128136842 H,0,-5.0127297906,-0.5129484608,-1.9139453884 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1001 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4139 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4139 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5534 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0969 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4253 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4253 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3385 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.557 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0932 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5557 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(13,22) 1.0966 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.557 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0933 calculate D2E/DX2 analytically ! ! R24 R(14,23) 1.0966 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.9985 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.5324 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.5323 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8651 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8651 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.9928 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9239 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 104.9265 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 109.518 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 107.402 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.3153 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 113.7326 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9237 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 104.9265 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.5175 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 107.4022 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 109.3158 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 113.7326 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 108.7341 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 108.7341 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4356 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 124.0119 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 121.5525 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4359 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 124.0117 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.5523 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 108.8214 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 106.09 calculate D2E/DX2 analytically ! ! A29 A(2,12,18) 109.7797 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.2673 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.5743 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 111.0735 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.3731 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 109.2347 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 109.5415 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9825 calculate D2E/DX2 analytically ! ! A37 A(14,13,22) 110.8383 calculate D2E/DX2 analytically ! ! A38 A(19,13,22) 106.8243 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.3728 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9828 calculate D2E/DX2 analytically ! ! A41 A(13,14,23) 110.8381 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.2349 calculate D2E/DX2 analytically ! ! A43 A(15,14,23) 109.5414 calculate D2E/DX2 analytically ! ! A44 A(20,14,23) 106.8243 calculate D2E/DX2 analytically ! ! A45 A(3,15,10) 108.8205 calculate D2E/DX2 analytically ! ! A46 A(3,15,14) 106.0896 calculate D2E/DX2 analytically ! ! A47 A(3,15,21) 109.7805 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.2673 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.5745 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 111.0736 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -99.3713 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 139.7046 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 21.6546 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 99.3719 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -139.7041 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -21.6541 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 116.1644 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,15) -121.3962 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -116.1632 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 0.0006 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 122.44 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) 121.3971 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,9) -122.439 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,15) 0.0004 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -12.9734 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -132.2153 calculate D2E/DX2 analytically ! ! D18 D(12,2,8,1) 106.6904 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) 54.2322 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -62.0615 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) 177.8446 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,11) 177.189 calculate D2E/DX2 analytically ! ! D23 D(5,2,12,13) 60.8953 calculate D2E/DX2 analytically ! ! D24 D(5,2,12,18) -59.1986 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,11) -62.7923 calculate D2E/DX2 analytically ! ! D26 D(8,2,12,13) -179.086 calculate D2E/DX2 analytically ! ! D27 D(8,2,12,18) 60.8201 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) 12.9724 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) 132.2141 calculate D2E/DX2 analytically ! ! D30 D(15,3,9,1) -106.6909 calculate D2E/DX2 analytically ! ! D31 D(2,3,15,10) -54.2325 calculate D2E/DX2 analytically ! ! D32 D(2,3,15,14) 62.0607 calculate D2E/DX2 analytically ! ! D33 D(2,3,15,21) -177.845 calculate D2E/DX2 analytically ! ! D34 D(6,3,15,10) -177.189 calculate D2E/DX2 analytically ! ! D35 D(6,3,15,14) -60.8958 calculate D2E/DX2 analytically ! ! D36 D(6,3,15,21) 59.1985 calculate D2E/DX2 analytically ! ! D37 D(9,3,15,10) 62.7917 calculate D2E/DX2 analytically ! ! D38 D(9,3,15,14) 179.0849 calculate D2E/DX2 analytically ! ! D39 D(9,3,15,21) -60.8208 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) -179.9125 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) 179.9122 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) -0.0005 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,3) 57.1408 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -57.7466 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) 179.0716 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,3) -122.7736 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) 122.339 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.8428 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,2) -57.1423 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 57.746 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) -179.0726 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,2) 122.7728 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -122.339 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.8425 calculate D2E/DX2 analytically ! ! D56 D(2,12,13,14) 61.9658 calculate D2E/DX2 analytically ! ! D57 D(2,12,13,19) -176.3858 calculate D2E/DX2 analytically ! ! D58 D(2,12,13,22) -59.6981 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -54.7011 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 66.9473 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,22) -176.365 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -178.7861 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -57.1377 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,22) 59.5501 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.5885 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,23) -120.8784 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.5885 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0002 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,23) 118.5333 calculate D2E/DX2 analytically ! ! D71 D(22,13,14,15) 120.8784 calculate D2E/DX2 analytically ! ! D72 D(22,13,14,20) -118.5329 calculate D2E/DX2 analytically ! ! D73 D(22,13,14,23) 0.0003 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,3) -61.964 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 54.7017 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 178.787 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,3) 176.3872 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -66.9471 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 57.1382 calculate D2E/DX2 analytically ! ! D80 D(23,14,15,3) 59.6994 calculate D2E/DX2 analytically ! ! D81 D(23,14,15,10) 176.3651 calculate D2E/DX2 analytically ! ! D82 D(23,14,15,21) -59.5496 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555475 0.653181 -0.079601 2 6 0 -2.468783 1.430767 -1.109130 3 6 0 -2.469091 -0.122635 -1.109896 4 1 0 -0.649657 0.652665 1.016454 5 1 0 -2.571961 1.840837 -2.121240 6 1 0 -2.572421 -0.531663 -2.122413 7 1 0 0.503713 0.653109 -0.365140 8 8 0 -1.177342 1.797412 -0.630243 9 8 0 -1.177800 -0.490265 -0.631356 10 6 0 -3.518229 -0.016084 1.144412 11 6 0 -3.517939 1.322417 1.145060 12 6 0 -3.631481 1.948174 -0.225597 13 6 0 -4.941380 1.432297 -0.890619 14 6 0 -4.941716 -0.123377 -0.891372 15 6 0 -3.632037 -0.640455 -0.226853 16 1 0 -3.442608 -0.623927 2.041018 17 1 0 -3.442061 1.929355 2.042256 18 1 0 -3.612030 3.040692 -0.191081 19 1 0 -5.802185 1.823698 -0.341941 20 1 0 -5.802690 -0.514942 -0.343076 21 1 0 -3.613043 -1.733015 -0.193404 22 1 0 -5.012230 1.822892 -1.912814 23 1 0 -5.012730 -0.512948 -1.913945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307665 0.000000 3 C 2.307666 1.553402 0.000000 4 H 1.100094 2.903923 2.903928 0.000000 5 H 3.105645 1.096891 2.211023 3.866798 0.000000 6 H 3.105641 2.211021 1.096891 3.866800 2.372500 7 H 1.097002 3.161330 3.161330 1.799740 3.735553 8 O 1.413927 1.425336 2.363316 2.073766 2.042038 9 O 1.413927 2.363317 1.425337 2.073765 3.097979 10 C 3.274757 2.876311 2.488765 2.948271 3.874024 11 C 3.274731 2.488743 2.876297 2.948245 3.439819 12 C 3.340678 1.549260 2.534045 3.480274 2.174297 13 C 4.527796 2.482234 2.928841 4.760635 2.701014 14 C 4.527817 2.928853 2.482263 4.760653 3.314582 15 C 3.340720 2.534074 1.549305 3.480310 3.296858 16 H 3.803099 3.885039 3.335758 3.237281 4.915025 17 H 3.803062 3.335730 3.885023 3.237241 4.254364 18 H 3.880099 2.177542 3.486714 3.992051 2.499382 19 H 5.382090 3.443042 3.935414 5.455740 3.687892 20 H 5.382118 3.935423 3.443080 5.455766 4.375977 21 H 3.880156 3.486747 2.177592 3.992103 4.191995 22 H 4.958987 2.696069 3.301107 5.383501 2.449220 23 H 4.959012 3.301124 2.696097 5.383521 3.397151 6 7 8 9 10 6 H 0.000000 7 H 3.735545 0.000000 8 O 3.097968 2.050770 0.000000 9 O 2.042041 2.050771 2.287677 0.000000 10 C 3.439843 4.347710 3.452234 2.975871 0.000000 11 C 3.874015 4.347685 2.975855 3.452205 1.338501 12 C 3.296833 4.335492 2.491839 3.482983 2.397511 13 C 3.314577 5.525604 3.790658 4.234146 2.874808 14 C 2.701058 5.525627 4.234162 3.790683 2.486412 15 C 2.174343 4.335534 3.483022 2.491878 1.511013 16 H 4.254396 4.795192 4.257927 3.505538 1.085860 17 H 4.915013 4.795154 3.505512 4.257892 2.143982 18 H 4.191962 4.761323 2.768812 4.311262 3.337097 19 H 4.375977 6.413671 4.633895 5.179104 3.287932 20 H 3.687947 6.413701 5.179121 4.633932 2.771325 21 H 2.499443 4.761383 4.311309 2.768870 2.178669 22 H 3.397135 5.847163 4.043761 4.657862 3.867880 23 H 2.449268 5.847190 4.657881 4.043790 3.440052 11 12 13 14 15 11 C 0.000000 12 C 1.511015 0.000000 13 C 2.486413 1.556990 0.000000 14 C 2.874808 2.539940 1.555675 0.000000 15 C 2.397505 2.588629 2.539935 1.556989 0.000000 16 H 2.143984 3.433499 3.881864 3.331184 2.275828 17 H 1.085860 2.275828 3.331184 3.881862 3.433493 18 H 2.178669 1.093237 2.200786 3.502829 3.681376 19 H 2.771324 2.177381 1.093265 2.198496 3.285550 20 H 3.287937 3.285558 2.198500 1.093265 2.177383 21 H 3.337094 3.681376 3.502826 2.200787 1.093237 22 H 3.440054 2.183773 1.096570 2.199154 3.288689 23 H 3.867878 3.288692 2.199152 1.096570 2.183771 16 17 18 19 20 16 H 0.000000 17 H 2.553283 0.000000 18 H 4.294229 2.500351 0.000000 19 H 4.151742 3.356448 2.510102 0.000000 20 H 3.356452 4.151743 4.179070 2.338640 0.000000 21 H 2.500354 4.294226 4.773708 4.179069 2.510111 22 H 4.907486 4.256682 2.531395 1.758315 2.924786 23 H 4.256681 4.907482 4.190296 2.924782 1.758315 21 22 23 21 H 0.000000 22 H 4.190294 0.000000 23 H 2.531392 2.335840 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343503 -0.000018 0.283581 2 6 0 0.439885 0.776715 -0.764389 3 6 0 0.439879 -0.776687 -0.764429 4 1 0 2.238943 -0.000039 1.378695 5 1 0 0.346221 1.186292 -1.777624 6 1 0 0.346221 -1.186208 -1.777687 7 1 0 3.405348 -0.000019 0.008088 8 8 0 1.726663 1.143834 -0.273463 9 8 0 1.726649 -1.143843 -0.273507 10 6 0 -0.630585 -0.669284 1.479791 11 6 0 -0.630555 0.669216 1.479813 12 6 0 -0.731227 1.294310 0.107848 13 6 0 -2.034671 0.777869 -0.569309 14 6 0 -2.034705 -0.777806 -0.569335 15 6 0 -0.731281 -1.294319 0.107803 16 1 0 -0.563345 -1.276693 2.377357 17 1 0 -0.563294 1.276589 2.377402 18 1 0 -0.712312 2.386848 0.142034 19 1 0 -2.900709 1.169359 -0.028993 20 1 0 -2.900760 -1.169281 -0.029035 21 1 0 -0.712398 -2.386860 0.141942 22 1 0 -2.095909 1.167971 -1.592312 23 1 0 -2.095956 -1.167869 -1.592352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411372 1.1626174 1.0596446 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9856148845 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_ENDO_B3.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=329173426. 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) = -500.602493003 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.57D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 50 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.94D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.76D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23802 -10.23784 Alpha occ. eigenvalues -- -10.19248 -10.19246 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07914 -0.98872 -0.86363 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74241 -0.63937 -0.61370 -0.59426 Alpha occ. eigenvalues -- -0.59261 -0.52813 -0.49878 -0.49678 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40961 -0.39962 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34465 Alpha occ. eigenvalues -- -0.32567 -0.30878 -0.30212 -0.26236 -0.25769 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01655 0.07617 0.09721 0.11681 0.12600 Alpha virt. eigenvalues -- 0.13927 0.14514 0.14535 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16476 0.18383 0.18534 0.19498 0.20581 Alpha virt. eigenvalues -- 0.21101 0.22338 0.22812 0.23738 0.23950 Alpha virt. eigenvalues -- 0.25613 0.28254 0.31531 0.34350 0.40989 Alpha virt. eigenvalues -- 0.41248 0.47666 0.50450 0.52353 0.53028 Alpha virt. eigenvalues -- 0.53934 0.55577 0.55953 0.58070 0.59381 Alpha virt. eigenvalues -- 0.60289 0.61362 0.63380 0.63717 0.65145 Alpha virt. eigenvalues -- 0.67810 0.68373 0.69695 0.72235 0.74459 Alpha virt. eigenvalues -- 0.78938 0.79157 0.80506 0.80640 0.81954 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83963 0.84304 0.85231 Alpha virt. eigenvalues -- 0.87123 0.87788 0.88192 0.90554 0.91703 Alpha virt. eigenvalues -- 0.93042 0.93924 0.95267 0.95797 0.99808 Alpha virt. eigenvalues -- 1.04386 1.07441 1.09902 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20355 1.24448 1.25181 1.28707 Alpha virt. eigenvalues -- 1.36649 1.37520 1.43017 1.45295 1.46480 Alpha virt. eigenvalues -- 1.52159 1.52195 1.61258 1.61876 1.63149 Alpha virt. eigenvalues -- 1.63746 1.64338 1.68292 1.70684 1.71444 Alpha virt. eigenvalues -- 1.74741 1.77000 1.77653 1.79034 1.83585 Alpha virt. eigenvalues -- 1.86627 1.87974 1.89613 1.89944 1.92397 Alpha virt. eigenvalues -- 1.95557 1.96094 1.96221 1.97192 1.97357 Alpha virt. eigenvalues -- 2.00421 2.01754 2.04342 2.04706 2.06654 Alpha virt. eigenvalues -- 2.09435 2.11716 2.12004 2.17461 2.19234 Alpha virt. eigenvalues -- 2.21703 2.23102 2.24025 2.27508 2.29313 Alpha virt. eigenvalues -- 2.31989 2.34460 2.35500 2.35723 2.37542 Alpha virt. eigenvalues -- 2.40445 2.41223 2.44532 2.44855 2.47515 Alpha virt. eigenvalues -- 2.48841 2.48948 2.52981 2.55292 2.55310 Alpha virt. eigenvalues -- 2.58018 2.59800 2.60374 2.62420 2.63493 Alpha virt. eigenvalues -- 2.64547 2.66928 2.71448 2.72968 2.73641 Alpha virt. eigenvalues -- 2.76345 2.77590 2.78018 2.79170 2.80534 Alpha virt. eigenvalues -- 2.83725 2.83788 2.89846 2.91969 2.92611 Alpha virt. eigenvalues -- 2.94264 2.96853 3.01813 3.02577 3.09964 Alpha virt. eigenvalues -- 3.23783 3.24198 3.26769 3.28062 3.32418 Alpha virt. eigenvalues -- 3.36587 3.40758 3.42088 3.43592 3.43805 Alpha virt. eigenvalues -- 3.46299 3.54862 3.68313 4.06984 4.30816 Alpha virt. eigenvalues -- 4.32062 4.40424 4.46225 4.56281 4.61656 Alpha virt. eigenvalues -- 4.71127 4.78723 4.85246 5.18238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.519350 -0.057636 -0.057637 0.368771 0.006043 0.006042 2 C -0.057636 4.845956 0.329736 0.001046 0.376236 -0.034702 3 C -0.057637 0.329736 4.845962 0.001047 -0.034702 0.376232 4 H 0.368771 0.001046 0.001047 0.704997 -0.000524 -0.000524 5 H 0.006043 0.376236 -0.034702 -0.000524 0.658285 -0.006531 6 H 0.006042 -0.034702 0.376232 -0.000524 -0.006531 0.658284 7 H 0.374310 0.003084 0.003084 -0.071485 0.000240 0.000240 8 O 0.263921 0.238272 -0.035051 -0.049443 -0.040457 0.002283 9 O 0.263920 -0.035049 0.238271 -0.049443 0.002283 -0.040457 10 C 0.000891 -0.028182 -0.028240 0.001410 0.000918 0.005932 11 C 0.000891 -0.028241 -0.028183 0.001410 0.005933 0.000918 12 C 0.000206 0.340998 -0.049704 0.002622 -0.063460 0.002704 13 C -0.000023 -0.034676 -0.015522 -0.000088 -0.001053 0.000630 14 C -0.000023 -0.015522 -0.034675 -0.000088 0.000629 -0.001052 15 C 0.000206 -0.049703 0.340996 0.002622 0.002704 -0.063456 16 H -0.000091 0.000113 0.002049 0.000339 0.000019 -0.000182 17 H -0.000091 0.002049 0.000113 0.000339 -0.000182 0.000019 18 H -0.000354 -0.036910 0.005620 0.000095 -0.004411 -0.000201 19 H 0.000002 0.003677 0.000255 0.000001 -0.000221 0.000021 20 H 0.000002 0.000255 0.003677 0.000001 0.000021 -0.000221 21 H -0.000353 0.005620 -0.036906 0.000095 -0.000201 -0.004410 22 H -0.000009 -0.006179 0.001464 -0.000003 0.006515 -0.000434 23 H -0.000009 0.001464 -0.006178 -0.000003 -0.000434 0.006514 7 8 9 10 11 12 1 C 0.374310 0.263921 0.263920 0.000891 0.000891 0.000206 2 C 0.003084 0.238272 -0.035049 -0.028182 -0.028241 0.340998 3 C 0.003084 -0.035051 0.238271 -0.028240 -0.028183 -0.049704 4 H -0.071485 -0.049443 -0.049443 0.001410 0.001410 0.002622 5 H 0.000240 -0.040457 0.002283 0.000918 0.005933 -0.063460 6 H 0.000240 0.002283 -0.040457 0.005932 0.000918 0.002704 7 H 0.660703 -0.033445 -0.033445 0.000354 0.000354 -0.000425 8 O -0.033445 8.269520 -0.049086 -0.000906 0.005527 -0.050355 9 O -0.033445 -0.049086 8.269516 0.005527 -0.000906 0.000160 10 C 0.000354 -0.000906 0.005527 4.897272 0.656937 -0.048447 11 C 0.000354 0.005527 -0.000906 0.656937 4.897279 0.358989 12 C -0.000425 -0.050355 0.000160 -0.048447 0.358989 5.048858 13 C 0.000014 0.002762 0.000232 -0.030020 -0.032232 0.328254 14 C 0.000014 0.000232 0.002762 -0.032232 -0.030021 -0.045529 15 C -0.000425 0.000161 -0.050352 0.358988 -0.048447 0.006710 16 H -0.000003 -0.000026 0.000161 0.378765 -0.045776 0.005271 17 H -0.000003 0.000161 -0.000026 -0.045776 0.378765 -0.041197 18 H -0.000004 0.000290 -0.000067 0.006467 -0.036533 0.379804 19 H 0.000000 -0.000066 0.000002 0.002201 -0.004838 -0.025164 20 H 0.000000 0.000002 -0.000066 -0.004838 0.002201 0.001554 21 H -0.000004 -0.000067 0.000290 -0.036533 0.006467 0.000028 22 H 0.000000 0.000072 0.000001 0.001047 0.005070 -0.035417 23 H 0.000000 0.000001 0.000072 0.005070 0.001047 0.001109 13 14 15 16 17 18 1 C -0.000023 -0.000023 0.000206 -0.000091 -0.000091 -0.000354 2 C -0.034676 -0.015522 -0.049703 0.000113 0.002049 -0.036910 3 C -0.015522 -0.034675 0.340996 0.002049 0.000113 0.005620 4 H -0.000088 -0.000088 0.002622 0.000339 0.000339 0.000095 5 H -0.001053 0.000629 0.002704 0.000019 -0.000182 -0.004411 6 H 0.000630 -0.001052 -0.063456 -0.000182 0.000019 -0.000201 7 H 0.000014 0.000014 -0.000425 -0.000003 -0.000003 -0.000004 8 O 0.002762 0.000232 0.000161 -0.000026 0.000161 0.000290 9 O 0.000232 0.002762 -0.050352 0.000161 -0.000026 -0.000067 10 C -0.030020 -0.032232 0.358988 0.378765 -0.045776 0.006467 11 C -0.032232 -0.030021 -0.048447 -0.045776 0.378765 -0.036533 12 C 0.328254 -0.045529 0.006710 0.005271 -0.041197 0.379804 13 C 5.002800 0.353432 -0.045531 -0.000058 0.002772 -0.035507 14 C 0.353432 5.002794 0.328255 0.002772 -0.000058 0.005418 15 C -0.045531 0.328255 5.048860 -0.041197 0.005271 0.000028 16 H -0.000058 0.002772 -0.041197 0.624963 -0.007260 -0.000142 17 H 0.002772 -0.000058 0.005271 -0.007260 0.624963 -0.006246 18 H -0.035507 0.005418 0.000028 -0.000142 -0.006246 0.639416 19 H 0.375634 -0.030839 0.001554 -0.000010 0.000563 -0.003025 20 H -0.030839 0.375635 -0.025165 0.000563 -0.000010 -0.000139 21 H 0.005418 -0.035507 0.379804 -0.006246 -0.000142 0.000000 22 H 0.369314 -0.032464 0.001109 0.000019 -0.000182 -0.002122 23 H -0.032464 0.369314 -0.035417 -0.000182 0.000019 -0.000165 19 20 21 22 23 1 C 0.000002 0.000002 -0.000353 -0.000009 -0.000009 2 C 0.003677 0.000255 0.005620 -0.006179 0.001464 3 C 0.000255 0.003677 -0.036906 0.001464 -0.006178 4 H 0.000001 0.000001 0.000095 -0.000003 -0.000003 5 H -0.000221 0.000021 -0.000201 0.006515 -0.000434 6 H 0.000021 -0.000221 -0.004410 -0.000434 0.006514 7 H 0.000000 0.000000 -0.000004 0.000000 0.000000 8 O -0.000066 0.000002 -0.000067 0.000072 0.000001 9 O 0.000002 -0.000066 0.000290 0.000001 0.000072 10 C 0.002201 -0.004838 -0.036533 0.001047 0.005070 11 C -0.004838 0.002201 0.006467 0.005070 0.001047 12 C -0.025164 0.001554 0.000028 -0.035417 0.001109 13 C 0.375634 -0.030839 0.005418 0.369314 -0.032464 14 C -0.030839 0.375635 -0.035507 -0.032464 0.369314 15 C 0.001554 -0.025165 0.379804 0.001109 -0.035417 16 H -0.000010 0.000563 -0.006246 0.000019 -0.000182 17 H 0.000563 -0.000010 -0.000142 -0.000182 0.000019 18 H -0.003025 -0.000139 0.000000 -0.002122 -0.000165 19 H 0.620818 -0.011497 -0.000139 -0.037588 0.004504 20 H -0.011497 0.620818 -0.003025 0.004504 -0.037588 21 H -0.000139 -0.003025 0.639414 -0.000165 -0.002123 22 H -0.037588 0.004504 -0.000165 0.641261 -0.010267 23 H 0.004504 -0.037588 -0.002123 -0.010267 0.641262 Mulliken charges: 1 1 C 0.311668 2 C 0.178294 3 C 0.178292 4 H 0.086806 5 H 0.092347 6 H 0.092348 7 H 0.096839 8 O -0.524301 9 O -0.524300 10 C -0.066606 11 C -0.066612 12 C -0.117570 13 C -0.183249 14 C -0.183246 15 C -0.117575 16 H 0.086138 17 H 0.086137 18 H 0.088688 19 H 0.104155 20 H 0.104155 21 H 0.088687 22 H 0.094453 23 H 0.094453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495313 2 C 0.270641 3 C 0.270640 8 O -0.524301 9 O -0.524300 10 C 0.019532 11 C 0.019525 12 C -0.028882 13 C 0.015359 14 C 0.015362 15 C -0.028888 APT charges: 1 1 C 0.832140 2 C 0.431495 3 C 0.431498 4 H -0.090095 5 H -0.068004 6 H -0.068006 7 H -0.077498 8 O -0.686315 9 O -0.686314 10 C -0.037392 11 C -0.037394 12 C 0.047040 13 C 0.088340 14 C 0.088339 15 C 0.047045 16 H 0.013518 17 H 0.013518 18 H -0.040705 19 H -0.039203 20 H -0.039203 21 H -0.040706 22 H -0.041048 23 H -0.041049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.664547 2 C 0.363490 3 C 0.363492 8 O -0.686315 9 O -0.686314 10 C -0.023874 11 C -0.023876 12 C 0.006335 13 C 0.008089 14 C 0.008087 15 C 0.006339 Electronic spatial extent (au): = 1342.6744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6821 Y= 0.0000 Z= 0.0837 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8170 YY= -66.7492 ZZ= -62.2196 XY= 0.0000 XZ= 2.0032 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8884 YY= -1.8206 ZZ= 2.7090 XY= 0.0000 XZ= 2.0032 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2534 YYY= 0.0001 ZZZ= -1.3501 XYY= -6.8256 XXY= -0.0004 XXZ= 3.2431 XZZ= 5.0585 YZZ= 0.0000 YYZ= 1.5622 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8160 YYYY= -445.9182 ZZZZ= -350.4135 XXXY= -0.0007 XXXZ= 5.8841 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= -2.2338 ZZZY= 0.0001 XXYY= -250.1028 XXZZ= -222.9476 YYZZ= -128.8294 XXYZ= -0.0003 YYXZ= -0.7138 ZZXY= 0.0002 N-N= 6.749856148845D+02 E-N=-2.515265622192D+03 KE= 4.960499260599D+02 Exact polarizability: 92.528 0.000 88.033 4.597 0.000 85.805 Approx polarizability: 122.974 0.001 143.887 5.994 0.000 127.399 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 --- -6.1748 -0.0009 -0.0009 -0.0008 9.5720 9.6474 Low frequencies --- 81.7004 181.4419 221.3355 Diagonal vibrational polarizability: 11.7614032 3.6591269 7.3862434 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 -- 81.7003 181.4369 221.3351 Red. masses -- 4.7961 2.3108 1.8428 Frc consts -- 0.0189 0.0448 0.0532 IR Inten -- 0.0593 6.1691 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 2 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 3 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 4 1 0.00 -0.40 0.00 -0.63 0.00 0.16 0.00 0.07 0.00 5 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 6 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 7 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 8 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 9 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 10 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 11 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 12 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 13 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 14 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 15 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 16 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 17 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 18 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 19 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 20 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 21 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 22 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 23 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 4 5 6 A A A Frequencies -- 223.5528 340.7559 349.3495 Red. masses -- 4.2724 4.5494 2.4983 Frc consts -- 0.1258 0.3112 0.1796 IR Inten -- 5.9549 0.1442 0.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 -0.12 0.00 -0.08 0.00 -0.01 2 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 3 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 4 1 0.26 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 5 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 6 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 7 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 8 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 9 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 10 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 11 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 12 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 13 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 14 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 15 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 16 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.04 17 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.04 18 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 19 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 20 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 21 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 22 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 23 1 -0.21 0.00 0.04 0.16 -0.12 -0.06 0.34 0.00 -0.15 7 8 9 A A A Frequencies -- 408.1018 482.8590 567.6735 Red. masses -- 4.3939 3.6617 4.1675 Frc consts -- 0.4312 0.5030 0.7913 IR Inten -- 0.3864 1.3561 1.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 2 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 3 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 4 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 5 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 6 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 7 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 8 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 9 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 10 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 11 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 12 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 13 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.05 14 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.05 15 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 16 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.30 0.03 -0.22 17 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.30 0.03 0.22 18 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 19 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 20 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 21 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 22 1 0.04 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 23 1 -0.04 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 10 11 12 A A A Frequencies -- 640.7726 652.2391 734.3362 Red. masses -- 5.7626 4.1188 1.7764 Frc consts -- 1.3941 1.0324 0.5644 IR Inten -- 1.0346 0.0468 36.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 0.03 2 6 -0.08 0.05 0.19 0.06 -0.09 0.06 -0.04 -0.01 0.05 3 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 -0.04 0.01 0.05 4 1 -0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 0.03 5 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 -0.01 -0.05 0.03 6 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 -0.01 0.05 0.03 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.00 8 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 -0.06 -0.01 9 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 0.06 -0.01 10 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 0.13 0.00 -0.03 11 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 0.13 0.00 -0.03 12 6 -0.02 0.30 0.00 0.15 -0.07 0.03 0.01 0.03 0.01 13 6 0.12 0.04 0.07 0.17 -0.08 0.08 -0.07 0.01 -0.03 14 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 -0.07 -0.01 -0.03 15 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 0.01 -0.03 0.01 16 1 0.22 0.22 -0.10 0.38 0.09 -0.10 -0.65 0.03 0.05 17 1 0.22 -0.22 -0.10 -0.38 0.09 0.10 -0.65 -0.03 0.05 18 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 0.02 0.03 0.01 19 1 0.09 -0.09 0.11 0.28 0.01 0.19 -0.10 0.07 -0.11 20 1 0.09 0.09 0.11 -0.28 0.01 -0.19 -0.10 -0.07 -0.11 21 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 0.02 -0.03 0.01 22 1 -0.04 -0.03 0.05 0.11 0.02 0.12 0.03 -0.02 -0.05 23 1 -0.04 0.03 0.05 -0.11 0.02 -0.12 0.03 0.02 -0.05 13 14 15 A A A Frequencies -- 743.6210 788.7591 811.4237 Red. masses -- 6.6165 2.0818 4.8023 Frc consts -- 2.1557 0.7631 1.8629 IR Inten -- 4.6551 4.7096 6.4100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.12 -0.04 0.00 -0.03 0.00 0.03 0.00 2 6 0.07 0.14 0.03 -0.02 -0.07 0.14 0.03 -0.20 0.09 3 6 0.07 -0.14 0.03 -0.02 0.07 0.14 -0.03 -0.20 -0.09 4 1 -0.39 0.00 -0.18 -0.09 0.00 -0.04 0.00 -0.03 0.00 5 1 0.00 0.01 -0.02 -0.11 -0.22 0.09 0.06 -0.23 0.09 6 1 0.00 -0.01 -0.02 -0.11 0.22 0.09 -0.06 -0.23 -0.09 7 1 -0.11 0.00 0.04 -0.04 0.00 0.00 0.00 -0.30 0.00 8 8 0.05 0.38 0.03 -0.02 0.03 -0.02 0.18 0.14 0.04 9 8 0.05 -0.38 0.03 -0.02 -0.03 -0.02 -0.18 0.14 -0.04 10 6 0.08 0.00 0.01 0.02 0.00 0.00 -0.05 0.04 -0.08 11 6 0.08 0.00 0.01 0.02 0.00 0.00 0.05 0.04 0.08 12 6 -0.01 0.05 0.02 0.05 -0.09 -0.05 -0.06 -0.04 0.03 13 6 -0.06 0.00 -0.02 0.02 -0.02 -0.08 -0.17 0.05 -0.05 14 6 -0.06 0.00 -0.02 0.02 0.02 -0.08 0.17 0.05 0.05 15 6 -0.01 -0.05 0.02 0.05 0.09 -0.05 0.06 -0.04 -0.03 16 1 -0.39 0.03 0.06 -0.03 -0.06 -0.05 -0.18 -0.04 -0.13 17 1 -0.39 -0.03 0.06 -0.03 0.06 -0.05 0.18 -0.04 0.13 18 1 -0.12 0.06 0.08 0.09 -0.09 -0.10 0.21 -0.05 -0.10 19 1 -0.09 0.03 -0.08 0.18 -0.21 0.32 -0.30 -0.05 -0.18 20 1 -0.09 -0.03 -0.08 0.18 0.21 0.32 0.30 -0.05 0.18 21 1 -0.12 -0.06 0.08 0.09 0.09 -0.10 -0.21 -0.05 0.10 22 1 0.00 -0.01 -0.03 -0.32 0.25 0.05 -0.06 -0.03 -0.09 23 1 0.00 0.01 -0.03 -0.32 -0.25 0.05 0.06 -0.03 0.09 16 17 18 A A A Frequencies -- 831.4457 857.4146 862.9769 Red. masses -- 2.2278 2.7225 2.1576 Frc consts -- 0.9074 1.1792 0.9467 IR Inten -- 0.2038 4.2511 9.2531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 2 6 0.00 -0.07 0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 3 6 0.00 0.07 0.07 0.06 0.01 -0.16 0.02 0.08 0.03 4 1 -0.06 0.00 -0.02 0.00 -0.01 0.00 -0.06 0.00 -0.03 5 1 -0.06 -0.15 0.05 -0.15 0.23 0.26 -0.03 -0.17 0.00 6 1 -0.06 0.15 0.05 0.15 0.23 -0.26 -0.02 0.17 0.00 7 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 8 8 0.00 0.03 -0.01 0.03 -0.01 -0.02 -0.02 0.02 0.00 9 8 0.00 -0.03 -0.01 -0.03 -0.01 0.02 -0.02 -0.02 0.00 10 6 0.00 0.01 -0.10 -0.02 0.04 0.13 -0.04 0.00 0.01 11 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 -0.04 0.00 0.01 12 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 13 6 0.02 -0.08 0.11 0.03 0.05 0.01 -0.10 0.14 0.00 14 6 0.02 0.08 0.11 -0.03 0.05 -0.01 -0.10 -0.14 0.00 15 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 16 1 -0.03 -0.03 -0.13 -0.12 0.30 0.31 0.20 0.03 0.01 17 1 -0.03 0.03 -0.13 0.12 0.30 -0.31 0.20 -0.03 0.01 18 1 -0.06 -0.12 -0.12 -0.06 -0.15 0.00 0.46 0.03 -0.01 19 1 -0.04 0.24 -0.23 0.09 0.12 0.06 -0.11 0.34 -0.16 20 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.16 21 1 -0.06 0.12 -0.12 0.06 -0.15 0.00 0.46 -0.03 -0.01 22 1 0.36 -0.35 -0.02 0.08 0.14 0.04 0.07 -0.05 -0.09 23 1 0.36 0.35 -0.02 -0.08 0.14 -0.04 0.07 0.05 -0.09 19 20 21 A A A Frequencies -- 912.9064 956.8357 973.8485 Red. masses -- 2.3509 2.3617 1.3532 Frc consts -- 1.1543 1.2739 0.7561 IR Inten -- 11.9979 0.0166 1.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 2 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 4 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 6 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 7 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 8 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 9 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 10 6 0.00 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.04 11 6 0.00 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.04 12 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.01 0.02 13 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.03 -0.01 0.01 14 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.03 -0.01 -0.01 15 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.01 -0.02 16 1 -0.07 -0.09 -0.05 0.00 -0.04 0.17 0.68 0.05 0.01 17 1 0.07 -0.09 0.05 0.00 0.04 0.17 -0.68 0.05 -0.01 18 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.07 0.00 0.05 19 1 0.10 -0.10 0.16 0.00 0.00 -0.06 -0.08 -0.02 -0.06 20 1 -0.10 -0.10 -0.16 0.00 0.00 -0.06 0.08 -0.02 0.06 21 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.07 0.00 -0.05 22 1 -0.42 -0.12 -0.13 -0.07 -0.30 -0.07 0.04 -0.03 0.00 23 1 0.42 -0.12 0.13 -0.07 0.30 -0.07 -0.04 -0.03 0.00 22 23 24 A A A Frequencies -- 994.2192 997.6674 1000.4242 Red. masses -- 3.1073 4.9138 2.1532 Frc consts -- 1.8096 2.8816 1.2697 IR Inten -- 51.9780 9.8506 3.3991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 2 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 3 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 4 1 0.00 0.15 0.00 0.18 0.00 0.18 0.00 -0.02 0.00 5 1 0.39 0.00 0.00 -0.27 -0.19 -0.13 -0.12 -0.05 0.01 6 1 -0.39 0.00 0.00 -0.27 0.19 -0.13 0.12 -0.05 -0.01 7 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 8 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 9 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 10 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.12 11 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.12 12 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 13 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 14 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 15 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 16 1 -0.11 0.04 0.11 -0.07 -0.04 0.00 -0.15 0.17 0.26 17 1 0.11 0.04 -0.11 -0.07 0.04 0.00 0.15 0.17 -0.26 18 1 -0.18 0.05 0.11 0.17 0.00 -0.14 0.32 0.07 0.27 19 1 -0.14 0.00 -0.14 -0.01 -0.11 0.01 -0.21 -0.14 -0.17 20 1 0.14 0.00 0.14 -0.01 0.11 0.01 0.21 -0.14 0.17 21 1 0.18 0.05 -0.11 0.17 0.00 -0.14 -0.32 0.07 -0.27 22 1 0.25 0.02 0.08 0.07 0.17 0.05 0.12 -0.13 0.01 23 1 -0.25 0.02 -0.08 0.07 -0.17 0.05 -0.12 -0.13 -0.01 25 26 27 A A A Frequencies -- 1032.5584 1047.0995 1051.9854 Red. masses -- 3.9036 2.6878 2.4087 Frc consts -- 2.4522 1.7363 1.5705 IR Inten -- 0.7437 7.1311 9.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.05 0.00 -0.06 -0.01 0.00 0.00 2 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 3 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 4 1 0.00 -0.07 0.00 -0.13 0.00 -0.07 0.05 0.00 0.01 5 1 -0.11 -0.27 0.04 0.20 -0.36 -0.13 0.01 0.22 0.09 6 1 0.11 -0.27 -0.04 0.20 0.36 -0.13 0.01 -0.22 0.09 7 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.05 8 8 0.04 0.05 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 9 8 -0.04 0.05 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 10 6 -0.04 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 11 6 0.04 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 12 6 -0.10 0.21 -0.05 -0.15 0.00 0.02 -0.04 -0.04 -0.12 13 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.02 14 6 -0.14 -0.03 -0.01 0.06 -0.13 0.04 0.04 -0.15 0.02 15 6 0.10 0.21 0.05 -0.15 0.00 0.02 -0.04 0.04 -0.12 16 1 0.05 -0.18 0.02 -0.13 0.02 0.02 -0.04 -0.25 -0.10 17 1 -0.05 -0.18 -0.02 -0.13 -0.02 0.02 -0.04 0.25 -0.10 18 1 -0.26 0.22 -0.14 -0.14 0.00 0.06 -0.16 -0.04 -0.12 19 1 0.24 0.00 0.15 -0.06 -0.06 0.00 0.21 0.45 0.08 20 1 -0.24 0.00 -0.15 -0.06 0.06 0.00 0.21 -0.45 0.08 21 1 0.26 0.22 0.15 -0.14 0.00 0.06 -0.16 0.04 -0.12 22 1 -0.05 0.01 0.04 0.17 0.36 0.12 0.05 0.05 -0.02 23 1 0.05 0.01 -0.04 0.17 -0.37 0.12 0.05 -0.05 -0.02 28 29 30 A A A Frequencies -- 1105.7150 1109.1866 1136.2342 Red. masses -- 6.1648 1.7874 2.6257 Frc consts -- 4.4407 1.2957 1.9973 IR Inten -- 17.8426 0.0127 155.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.00 0.00 -0.03 0.00 0.07 0.00 0.23 2 6 0.35 -0.03 0.17 0.00 0.03 0.06 0.09 0.05 0.02 3 6 -0.35 -0.03 -0.17 0.00 0.03 -0.06 0.09 -0.05 0.02 4 1 0.00 0.31 0.00 0.00 -0.03 0.00 0.56 0.00 0.27 5 1 0.22 -0.26 0.08 0.00 0.14 0.10 0.00 -0.22 -0.09 6 1 -0.22 -0.26 -0.08 0.00 0.14 -0.10 0.00 0.22 -0.09 7 1 0.00 0.10 0.00 0.00 0.08 0.00 -0.10 0.00 -0.35 8 8 -0.17 0.07 -0.09 -0.02 0.01 -0.02 -0.10 0.05 -0.10 9 8 0.17 0.07 0.09 0.02 0.01 0.02 -0.10 -0.05 -0.10 10 6 -0.03 0.01 0.03 0.01 -0.04 -0.01 -0.01 0.00 0.00 11 6 0.03 0.01 -0.03 -0.01 -0.04 0.01 -0.01 0.00 0.00 12 6 -0.06 0.01 0.02 0.02 0.01 -0.11 0.03 0.00 0.00 13 6 0.00 0.02 -0.02 -0.05 0.00 0.11 -0.01 0.00 -0.01 14 6 0.00 0.02 0.02 0.05 0.00 -0.11 -0.01 0.00 -0.01 15 6 0.06 0.01 -0.02 -0.02 0.01 0.11 0.03 0.00 0.00 16 1 0.03 -0.02 0.00 -0.01 -0.19 -0.11 0.02 -0.04 -0.02 17 1 -0.03 -0.02 0.00 0.01 -0.19 0.11 0.02 0.04 -0.02 18 1 -0.28 0.01 0.13 0.15 0.02 -0.45 -0.22 0.00 0.20 19 1 -0.01 -0.06 0.03 -0.17 0.13 -0.18 0.07 0.14 0.03 20 1 0.01 -0.06 -0.03 0.17 0.13 0.18 0.07 -0.14 0.03 21 1 0.28 0.01 -0.13 -0.15 0.02 0.45 -0.22 0.00 0.20 22 1 -0.06 0.07 0.00 0.25 -0.10 0.05 -0.03 -0.02 -0.02 23 1 0.06 0.07 0.00 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 31 32 33 A A A Frequencies -- 1147.7019 1169.8084 1190.6827 Red. masses -- 1.0389 1.3335 1.8331 Frc consts -- 0.8062 1.0751 1.5312 IR Inten -- 1.8142 12.9227 121.9418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.14 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 3 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 4 1 0.06 0.00 0.02 -0.39 0.00 -0.12 -0.27 0.00 -0.05 5 1 -0.05 0.15 0.07 -0.03 -0.19 -0.10 -0.04 0.36 0.18 6 1 -0.05 -0.15 0.07 -0.03 0.19 -0.10 -0.04 -0.36 0.18 7 1 -0.02 0.00 -0.05 0.26 0.00 0.44 0.23 0.00 0.33 8 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.10 0.01 -0.04 9 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.04 10 6 0.00 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 11 6 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 12 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 13 6 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 0.02 14 6 -0.01 -0.01 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.02 15 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 16 1 0.02 0.49 0.31 0.02 0.10 0.06 -0.03 -0.09 -0.04 17 1 0.02 -0.49 0.31 0.02 -0.10 0.06 -0.03 0.09 -0.04 18 1 -0.07 -0.01 -0.30 -0.30 0.00 0.17 0.29 0.01 -0.17 19 1 0.05 0.09 0.03 0.16 0.24 0.08 -0.13 -0.18 -0.06 20 1 0.05 -0.09 0.03 0.16 -0.24 0.08 -0.13 0.18 -0.06 21 1 -0.07 0.01 -0.30 -0.30 0.00 0.17 0.29 -0.01 -0.17 22 1 0.08 0.13 0.04 -0.04 -0.03 -0.03 -0.04 -0.06 -0.01 23 1 0.08 -0.13 0.04 -0.04 0.03 -0.03 -0.04 0.06 -0.01 34 35 36 A A A Frequencies -- 1205.5086 1216.8760 1254.3204 Red. masses -- 1.2526 1.0653 1.2577 Frc consts -- 1.0725 0.9294 1.1659 IR Inten -- 2.9638 0.1931 0.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 4 1 -0.04 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 5 1 -0.02 -0.02 -0.01 -0.01 0.09 0.04 -0.10 -0.16 -0.03 6 1 -0.02 0.02 -0.01 0.01 0.09 -0.04 0.10 -0.16 0.03 7 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.02 0.00 8 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 9 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 10 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 13 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 14 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 15 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 16 1 0.04 -0.23 -0.14 0.00 -0.01 0.00 0.00 0.03 0.01 17 1 0.04 0.23 -0.14 0.00 -0.01 0.00 0.00 0.03 -0.01 18 1 -0.21 0.04 -0.29 0.01 0.00 -0.04 -0.41 0.00 0.15 19 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 0.38 0.01 20 1 -0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 21 1 -0.21 -0.04 -0.29 -0.01 0.00 0.04 0.41 0.00 -0.15 22 1 0.30 0.40 0.15 0.00 -0.01 0.00 -0.07 -0.31 -0.08 23 1 0.30 -0.40 0.15 0.00 -0.01 0.00 0.07 -0.31 0.08 37 38 39 A A A Frequencies -- 1265.2252 1276.5611 1317.5808 Red. masses -- 1.6964 1.3510 1.3854 Frc consts -- 1.6000 1.2971 1.4170 IR Inten -- 1.7138 0.8587 0.3931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.05 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 3 6 0.05 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 4 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 5 1 -0.19 0.23 0.13 -0.11 -0.03 0.00 -0.01 0.55 0.20 6 1 -0.19 -0.23 0.13 0.11 -0.03 0.00 0.01 0.55 -0.20 7 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 9 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 10 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 11 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 12 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 13 6 0.01 -0.01 -0.04 -0.05 -0.01 -0.06 0.02 0.03 0.01 14 6 0.01 0.01 -0.04 0.05 -0.01 0.06 -0.02 0.03 -0.01 15 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 16 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 17 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 18 1 -0.14 0.06 -0.23 -0.40 0.02 -0.25 -0.21 0.02 -0.13 19 1 0.26 0.31 0.14 -0.11 -0.19 -0.02 -0.02 -0.01 -0.01 20 1 0.26 -0.31 0.14 0.11 -0.19 0.02 0.02 -0.01 0.01 21 1 -0.14 -0.06 -0.23 0.40 0.02 0.25 0.21 0.02 0.13 22 1 -0.15 -0.10 -0.06 0.17 0.41 0.08 -0.14 -0.18 -0.06 23 1 -0.15 0.10 -0.06 -0.17 0.41 -0.08 0.14 -0.18 0.06 40 41 42 A A A Frequencies -- 1334.6907 1348.0050 1350.7021 Red. masses -- 1.3331 1.2355 1.4632 Frc consts -- 1.3992 1.3228 1.5728 IR Inten -- 0.2613 1.9196 0.4048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.01 -0.03 -0.02 0.01 0.05 0.02 -0.03 3 6 0.00 0.03 -0.01 -0.03 0.02 0.01 -0.05 0.02 0.03 4 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 5 1 -0.10 -0.18 -0.06 0.50 0.10 0.01 -0.22 -0.08 -0.05 6 1 0.10 -0.18 0.06 0.50 -0.10 0.01 0.22 -0.08 0.05 7 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.15 0.00 8 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 9 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 10 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 11 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 12 6 0.01 -0.02 0.01 -0.03 0.02 0.00 -0.04 0.02 0.10 13 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.03 -0.02 14 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.03 0.02 15 6 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 0.04 0.02 -0.10 16 1 0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.12 0.12 17 1 -0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.12 -0.12 18 1 -0.09 -0.01 -0.24 0.24 0.01 0.12 0.18 0.03 -0.44 19 1 -0.21 -0.33 -0.12 0.20 0.21 0.12 0.19 0.32 0.11 20 1 0.21 -0.33 0.12 0.20 -0.21 0.12 -0.19 0.32 -0.11 21 1 0.09 -0.01 0.24 0.24 -0.01 0.12 -0.18 0.03 0.44 22 1 -0.20 -0.27 -0.09 0.16 0.16 0.07 -0.02 -0.01 -0.01 23 1 0.20 -0.27 0.09 0.16 -0.16 0.07 0.02 -0.01 0.01 43 44 45 A A A Frequencies -- 1360.9548 1368.0920 1406.9648 Red. masses -- 1.2708 1.4326 1.4885 Frc consts -- 1.3868 1.5798 1.7360 IR Inten -- 0.0262 2.4063 1.4029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 3 6 0.05 0.00 -0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 4 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.03 0.00 0.01 5 1 0.54 0.02 -0.02 0.34 0.30 0.16 0.41 -0.18 -0.14 6 1 -0.54 0.02 0.02 0.34 -0.30 0.16 0.41 0.18 -0.14 7 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 8 8 -0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 9 8 0.03 0.02 0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 10 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 11 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 12 6 0.02 0.02 0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 13 6 -0.02 -0.02 -0.01 0.00 0.05 0.01 0.01 0.05 -0.01 14 6 0.02 -0.02 0.01 0.00 -0.05 0.01 0.01 -0.05 -0.01 15 6 -0.02 0.02 -0.02 0.06 0.00 -0.02 0.01 0.04 0.11 16 1 0.02 0.31 0.18 0.01 0.02 0.01 0.00 -0.02 -0.05 17 1 -0.02 0.31 -0.18 0.01 -0.02 0.01 0.00 0.02 -0.05 18 1 -0.01 0.02 -0.12 -0.40 0.00 0.13 0.01 -0.03 -0.41 19 1 0.06 0.09 0.04 -0.15 -0.16 -0.08 -0.02 -0.07 0.02 20 1 -0.06 0.09 -0.04 -0.15 0.16 -0.08 -0.02 0.07 0.02 21 1 0.01 0.02 0.12 -0.40 0.00 0.13 0.01 0.03 -0.41 22 1 0.04 0.03 0.01 -0.07 -0.09 -0.04 -0.16 -0.20 -0.09 23 1 -0.04 0.03 -0.01 -0.07 0.09 -0.04 -0.16 0.20 -0.09 46 47 48 A A A Frequencies -- 1421.4728 1448.3641 1501.6527 Red. masses -- 1.6461 1.2821 1.0791 Frc consts -- 1.9597 1.5847 1.4336 IR Inten -- 0.7100 9.9299 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 3 6 0.04 0.03 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 4 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 5 1 0.34 -0.17 -0.10 0.20 0.08 0.01 0.05 -0.02 -0.01 6 1 -0.34 -0.17 0.10 -0.20 0.08 -0.01 -0.05 -0.02 0.01 7 1 0.00 -0.13 0.00 0.00 0.61 0.00 0.00 0.01 0.00 8 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 10 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.01 0.01 11 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 0.01 13 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 15 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 16 1 -0.01 -0.40 -0.19 0.00 -0.02 -0.01 0.00 -0.03 -0.01 17 1 0.01 -0.40 0.19 0.00 -0.02 0.01 0.00 -0.03 0.01 18 1 -0.01 -0.04 -0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 19 1 0.00 -0.06 0.05 0.02 0.00 0.03 -0.13 0.24 -0.41 20 1 0.00 -0.06 -0.05 -0.02 0.00 -0.03 0.13 0.24 0.41 21 1 0.01 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 22 1 -0.07 -0.19 -0.07 0.01 -0.02 -0.01 -0.43 0.23 0.13 23 1 0.07 -0.19 0.07 -0.01 -0.02 0.01 0.43 0.23 -0.13 49 50 51 A A A Frequencies -- 1520.8586 1565.4341 1690.8935 Red. masses -- 1.0949 1.0959 5.7662 Frc consts -- 1.4921 1.5823 9.7135 IR Inten -- 3.4667 3.7415 1.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 4 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 5 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.02 6 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.02 7 1 0.00 0.00 -0.01 0.15 0.00 0.69 -0.01 0.00 -0.04 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 17 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 18 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 19 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.02 0.00 0.05 20 1 0.12 0.24 0.41 0.00 0.00 0.00 0.02 0.00 0.05 21 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 22 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 23 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 52 53 54 A A A Frequencies -- 3001.9363 3037.2228 3042.5882 Red. masses -- 1.0614 1.0849 1.0682 Frc consts -- 5.6354 5.8962 5.8265 IR Inten -- 106.8058 2.9422 31.1192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.01 0.02 4 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.03 0.05 -0.25 0.61 0.02 -0.08 0.21 6 1 0.00 0.01 0.03 -0.05 -0.25 -0.61 -0.02 -0.08 -0.21 7 1 0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.04 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.00 0.00 0.00 -0.06 0.02 0.04 0.20 -0.08 -0.14 20 1 0.00 0.00 0.00 0.06 0.02 -0.04 -0.20 -0.08 0.14 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 1 0.00 0.00 0.00 -0.01 0.07 -0.20 0.03 -0.21 0.58 23 1 0.00 0.00 0.00 0.01 0.07 0.20 -0.03 -0.21 -0.58 55 56 57 A A A Frequencies -- 3050.9199 3056.4967 3062.1079 Red. masses -- 1.0821 1.0730 1.1023 Frc consts -- 5.9343 5.9061 6.0896 IR Inten -- 8.1792 96.7835 87.7574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.07 0.00 0.04 2 6 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 -0.01 0.02 3 6 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 0.01 0.02 4 1 0.01 0.00 -0.11 -0.01 0.00 0.14 0.02 0.00 -0.29 5 1 0.04 -0.22 0.53 -0.02 0.11 -0.27 -0.02 0.10 -0.24 6 1 0.04 0.22 0.53 -0.02 -0.11 -0.27 -0.02 -0.10 -0.24 7 1 0.19 0.00 -0.05 -0.30 0.00 0.08 0.82 0.00 -0.23 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.01 -0.01 0.02 0.02 -0.02 0.03 0.01 -0.01 0.01 14 6 0.01 0.01 0.02 0.02 0.02 0.03 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 19 1 -0.11 0.05 0.08 -0.21 0.09 0.14 -0.06 0.02 0.04 20 1 -0.11 -0.05 0.08 -0.21 -0.09 0.14 -0.06 -0.02 0.04 21 1 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.07 0.00 22 1 -0.01 0.12 -0.32 -0.02 0.18 -0.49 -0.01 0.04 -0.10 23 1 -0.01 -0.12 -0.32 -0.02 -0.18 -0.49 -0.01 -0.04 -0.10 58 59 60 A A A Frequencies -- 3092.6848 3096.5314 3097.9034 Red. masses -- 1.0976 1.0889 1.0885 Frc consts -- 6.1853 6.1514 6.1548 IR Inten -- 7.1712 59.4586 7.8158 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 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 0.04 -0.09 6 1 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.04 -0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 13 6 -0.04 0.01 0.04 -0.02 0.01 0.02 0.00 0.00 0.01 14 6 0.04 0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.01 15 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 16 1 0.00 -0.01 0.02 0.00 0.03 -0.03 0.00 0.03 -0.03 17 1 0.00 -0.01 -0.02 0.00 0.03 0.03 0.00 -0.03 -0.03 18 1 0.01 0.36 0.01 -0.01 -0.60 -0.02 0.01 0.69 0.02 19 1 0.44 -0.19 -0.28 0.28 -0.12 -0.18 0.02 -0.01 -0.01 20 1 -0.44 -0.19 0.28 -0.28 -0.12 0.18 0.02 0.01 -0.01 21 1 -0.01 0.36 -0.01 0.01 -0.60 0.02 0.01 -0.69 0.02 22 1 -0.02 0.09 -0.23 -0.01 0.03 -0.08 -0.01 0.04 -0.11 23 1 0.02 0.09 0.23 0.01 0.03 0.08 -0.01 -0.04 -0.11 61 62 63 A A A Frequencies -- 3112.0531 3183.4314 3205.8506 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2828 6.4832 6.6750 IR Inten -- 43.5855 6.2428 23.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.04 -0.39 0.58 0.04 -0.40 0.58 17 1 0.00 0.00 0.00 -0.04 -0.39 -0.58 0.04 0.40 0.58 18 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 1 0.50 -0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.50 0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 22 1 -0.02 0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.184161552.308781703.15710 X 0.99968 0.00000 0.02534 Y 0.00000 1.00000 0.00000 Z -0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09796 0.05580 0.05085 Rotational constants (GHZ): 2.04114 1.16262 1.05964 Zero-point vibrational energy 523369.3 (Joules/Mol) 125.08826 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.55 261.05 318.45 321.64 490.27 (Kelvin) 502.64 587.17 694.73 816.75 921.93 938.43 1056.54 1069.90 1134.85 1167.46 1196.26 1233.63 1241.63 1313.47 1376.67 1401.15 1430.46 1435.42 1439.39 1485.62 1506.54 1513.57 1590.88 1595.87 1634.79 1651.28 1683.09 1713.12 1734.46 1750.81 1804.69 1820.37 1836.68 1895.70 1920.32 1939.48 1943.36 1958.11 1968.38 2024.31 2045.18 2083.87 2160.54 2188.17 2252.31 2432.82 4319.11 4369.88 4377.60 4389.59 4397.61 4405.68 4449.68 4455.21 4457.19 4477.54 4580.24 4612.50 Zero-point correction= 0.199341 (Hartree/Particle) Thermal correction to Energy= 0.207487 Thermal correction to Enthalpy= 0.208432 Thermal correction to Gibbs Free Energy= 0.166359 Sum of electronic and zero-point Energies= -500.403152 Sum of electronic and thermal Energies= -500.395006 Sum of electronic and thermal Enthalpies= -500.394061 Sum of electronic and thermal Free Energies= -500.436134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.200 33.929 88.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.423 27.968 18.344 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.865 2.314 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.302210D-76 -76.519692 -176.193102 Total V=0 0.148091D+16 15.170529 34.931435 Vib (Bot) 0.749022D-90 -90.125505 -207.521645 Vib (Bot) 1 0.252005D+01 0.401409 0.924278 Vib (Bot) 2 0.110645D+01 0.043932 0.101157 Vib (Bot) 3 0.893183D+00 -0.049059 -0.112963 Vib (Bot) 4 0.883492D+00 -0.053797 -0.123873 Vib (Bot) 5 0.544661D+00 -0.263874 -0.607592 Vib (Bot) 6 0.528346D+00 -0.277081 -0.638004 Vib (Bot) 7 0.434140D+00 -0.362371 -0.834389 Vib (Bot) 8 0.345517D+00 -0.461530 -1.062713 Vib (Bot) 9 0.271739D+00 -0.565848 -1.302914 Vib (V=0) 0.367042D+02 1.564716 3.602891 Vib (V=0) 1 0.306917D+01 0.487021 1.121408 Vib (V=0) 2 0.171418D+01 0.234056 0.538934 Vib (V=0) 3 0.152361D+01 0.182874 0.421082 Vib (V=0) 4 0.151516D+01 0.180460 0.415524 Vib (V=0) 5 0.123936D+01 0.093198 0.214596 Vib (V=0) 6 0.122743D+01 0.088996 0.204920 Vib (V=0) 7 0.116218D+01 0.065272 0.150294 Vib (V=0) 8 0.110777D+01 0.044449 0.102347 Vib (V=0) 9 0.106907D+01 0.029007 0.066790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547311D+06 5.738234 13.212773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067705 -0.000000007 0.000079678 2 6 0.000035341 0.000057301 0.000007888 3 6 0.000024932 -0.000064516 0.000016350 4 1 -0.000017521 0.000000050 -0.000024905 5 1 -0.000014322 0.000010689 0.000001647 6 1 -0.000015441 -0.000011790 0.000003091 7 1 -0.000021427 -0.000000036 -0.000022133 8 8 -0.000046381 -0.000021510 -0.000023421 9 8 -0.000048847 0.000021643 -0.000023971 10 6 0.000026633 -0.000039103 -0.000040604 11 6 0.000025159 0.000039784 -0.000038788 12 6 0.000011309 -0.000004344 0.000039540 13 6 -0.000011624 -0.000006105 -0.000002728 14 6 -0.000009203 0.000006538 -0.000004467 15 6 0.000023907 0.000010242 0.000030006 16 1 -0.000020307 -0.000003011 0.000003155 17 1 -0.000020051 0.000003260 0.000003155 18 1 0.000000967 0.000001680 -0.000002090 19 1 0.000008050 0.000002564 -0.000002846 20 1 0.000008129 -0.000002252 -0.000002630 21 1 0.000002466 -0.000000867 -0.000003341 22 1 -0.000004649 -0.000001854 0.000003699 23 1 -0.000004825 0.000001646 0.000003715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079678 RMS 0.000024699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043200 RMS 0.000009887 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00159 0.00352 0.00472 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03834 0.03993 0.04032 0.04166 0.04275 Eigenvalues --- 0.04514 0.04919 0.05561 0.05920 0.06278 Eigenvalues --- 0.06713 0.06726 0.07706 0.07989 0.08395 Eigenvalues --- 0.08585 0.08731 0.09483 0.09743 0.10435 Eigenvalues --- 0.10699 0.11000 0.11075 0.11404 0.12301 Eigenvalues --- 0.17036 0.17319 0.19548 0.20255 0.22016 Eigenvalues --- 0.22873 0.23928 0.24502 0.24562 0.26970 Eigenvalues --- 0.27481 0.29649 0.30095 0.31377 0.32149 Eigenvalues --- 0.32834 0.32901 0.33246 0.33486 0.33878 Eigenvalues --- 0.33944 0.34001 0.34215 0.34838 0.35940 Eigenvalues --- 0.36035 0.39894 0.53160 Angle between quadratic step and forces= 63.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021121 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07888 -0.00002 0.00000 -0.00010 -0.00010 2.07878 R2 2.07303 -0.00002 0.00000 -0.00007 -0.00007 2.07296 R3 2.67193 0.00001 0.00000 0.00007 0.00007 2.67201 R4 2.67194 0.00001 0.00000 0.00007 0.00007 2.67201 R5 2.93550 0.00004 0.00000 0.00026 0.00026 2.93576 R6 2.07282 0.00000 0.00000 0.00001 0.00001 2.07283 R7 2.69349 -0.00004 0.00000 -0.00016 -0.00016 2.69333 R8 2.92768 -0.00001 0.00000 -0.00003 -0.00003 2.92765 R9 2.07282 0.00000 0.00000 0.00001 0.00001 2.07283 R10 2.69350 -0.00004 0.00000 -0.00017 -0.00017 2.69333 R11 2.92776 -0.00003 0.00000 -0.00011 -0.00011 2.92765 R12 2.52940 0.00003 0.00000 0.00006 0.00006 2.52946 R13 2.85540 -0.00004 0.00000 -0.00015 -0.00015 2.85525 R14 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R15 2.85540 -0.00004 0.00000 -0.00015 -0.00015 2.85525 R16 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R17 2.94229 0.00001 0.00000 0.00010 0.00010 2.94239 R18 2.06592 0.00000 0.00000 0.00001 0.00001 2.06592 R19 2.93980 0.00000 0.00000 -0.00002 -0.00002 2.93978 R20 2.06597 -0.00001 0.00000 -0.00002 -0.00002 2.06595 R21 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 R22 2.94228 0.00001 0.00000 0.00010 0.00010 2.94239 R23 2.06597 -0.00001 0.00000 -0.00002 -0.00002 2.06595 R24 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 R25 2.06592 0.00000 0.00000 0.00001 0.00001 2.06592 A1 1.91984 0.00002 0.00000 0.00033 0.00033 1.92016 A2 1.92915 0.00000 0.00000 -0.00001 -0.00001 1.92915 A3 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A4 1.90005 0.00000 0.00000 -0.00008 -0.00008 1.89997 A5 1.90005 0.00000 0.00000 -0.00008 -0.00008 1.89997 A6 1.88483 -0.00002 0.00000 -0.00016 -0.00016 1.88467 A7 1.95344 0.00001 0.00000 0.00009 0.00009 1.95353 A8 1.83131 -0.00001 0.00000 -0.00006 -0.00006 1.83125 A9 1.91145 0.00000 0.00000 -0.00003 -0.00003 1.91142 A10 1.87452 0.00001 0.00000 0.00009 0.00009 1.87461 A11 1.90791 -0.00001 0.00000 -0.00013 -0.00013 1.90778 A12 1.98501 0.00000 0.00000 0.00005 0.00005 1.98506 A13 1.95344 0.00001 0.00000 0.00009 0.00009 1.95353 A14 1.83131 -0.00001 0.00000 -0.00006 -0.00006 1.83125 A15 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A16 1.87452 0.00001 0.00000 0.00009 0.00009 1.87461 A17 1.90792 -0.00001 0.00000 -0.00014 -0.00014 1.90778 A18 1.98501 0.00000 0.00000 0.00005 0.00005 1.98506 A19 1.89777 0.00001 0.00000 0.00005 0.00005 1.89782 A20 1.89777 0.00002 0.00000 0.00005 0.00005 1.89782 A21 1.99728 0.00000 0.00000 0.00003 0.00003 1.99730 A22 2.16442 0.00000 0.00000 -0.00002 -0.00002 2.16440 A23 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A24 1.99728 0.00000 0.00000 0.00002 0.00002 1.99730 A25 2.16441 0.00000 0.00000 -0.00002 -0.00002 2.16440 A26 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A27 1.89929 0.00000 0.00000 0.00014 0.00014 1.89943 A28 1.85162 0.00000 0.00000 -0.00004 -0.00004 1.85158 A29 1.91602 0.00000 0.00000 -0.00002 -0.00002 1.91600 A30 1.88962 0.00000 0.00000 -0.00011 -0.00011 1.88951 A31 1.96479 0.00000 0.00000 0.00005 0.00005 1.96484 A32 1.93860 0.00000 0.00000 -0.00002 -0.00002 1.93858 A33 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A34 1.90650 0.00000 0.00000 -0.00005 -0.00005 1.90645 A35 1.91186 0.00000 0.00000 0.00003 0.00003 1.91189 A36 1.93701 0.00000 0.00000 0.00005 0.00005 1.93707 A37 1.93449 0.00000 0.00000 -0.00001 -0.00001 1.93448 A38 1.86443 0.00000 0.00000 -0.00002 -0.00002 1.86441 A39 1.90891 0.00000 0.00000 0.00000 0.00000 1.90892 A40 1.93702 0.00000 0.00000 0.00005 0.00005 1.93707 A41 1.93449 0.00000 0.00000 -0.00001 -0.00001 1.93448 A42 1.90651 0.00000 0.00000 -0.00006 -0.00006 1.90645 A43 1.91186 0.00000 0.00000 0.00003 0.00003 1.91189 A44 1.86444 0.00000 0.00000 -0.00002 -0.00002 1.86441 A45 1.89928 0.00000 0.00000 0.00015 0.00015 1.89943 A46 1.85161 0.00000 0.00000 -0.00004 -0.00004 1.85158 A47 1.91603 0.00000 0.00000 -0.00003 -0.00003 1.91600 A48 1.88962 -0.00001 0.00000 -0.00011 -0.00011 1.88951 A49 1.96479 0.00000 0.00000 0.00004 0.00004 1.96484 A50 1.93860 0.00000 0.00000 -0.00002 -0.00002 1.93858 D1 -1.73436 0.00001 0.00000 0.00051 0.00051 -1.73385 D2 2.43831 -0.00002 0.00000 0.00016 0.00016 2.43847 D3 0.37794 0.00000 0.00000 0.00039 0.00039 0.37834 D4 1.73437 -0.00001 0.00000 -0.00052 -0.00052 1.73385 D5 -2.43830 0.00002 0.00000 -0.00017 -0.00017 -2.43847 D6 -0.37794 0.00000 0.00000 -0.00040 -0.00040 -0.37834 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.02745 0.00001 0.00000 0.00011 0.00011 2.02756 D9 -2.11876 0.00001 0.00000 0.00012 0.00012 -2.11864 D10 -2.02743 -0.00001 0.00000 -0.00013 -0.00013 -2.02756 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 2.13698 0.00000 0.00000 0.00000 0.00000 2.13699 D13 2.11878 -0.00001 0.00000 -0.00014 -0.00014 2.11864 D14 -2.13696 0.00000 0.00000 -0.00002 -0.00002 -2.13699 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -0.22643 0.00000 0.00000 -0.00024 -0.00024 -0.22667 D17 -2.30759 -0.00001 0.00000 -0.00036 -0.00036 -2.30795 D18 1.86210 -0.00001 0.00000 -0.00029 -0.00029 1.86181 D19 0.94653 0.00000 0.00000 -0.00011 -0.00011 0.94642 D20 -1.08318 0.00000 0.00000 -0.00003 -0.00003 -1.08320 D21 3.10397 0.00000 0.00000 0.00003 0.00003 3.10400 D22 3.09253 0.00000 0.00000 -0.00010 -0.00010 3.09243 D23 1.06282 0.00000 0.00000 -0.00002 -0.00002 1.06280 D24 -1.03321 0.00000 0.00000 0.00003 0.00003 -1.03318 D25 -1.09593 0.00000 0.00000 -0.00004 -0.00004 -1.09597 D26 -3.12564 0.00001 0.00000 0.00004 0.00004 -3.12560 D27 1.06151 0.00001 0.00000 0.00009 0.00009 1.06160 D28 0.22641 0.00000 0.00000 0.00026 0.00026 0.22667 D29 2.30757 0.00001 0.00000 0.00038 0.00038 2.30795 D30 -1.86211 0.00000 0.00000 0.00030 0.00030 -1.86181 D31 -0.94654 0.00000 0.00000 0.00011 0.00011 -0.94642 D32 1.08316 0.00000 0.00000 0.00004 0.00004 1.08320 D33 -3.10398 0.00000 0.00000 -0.00002 -0.00002 -3.10400 D34 -3.09253 0.00000 0.00000 0.00010 0.00010 -3.09243 D35 -1.06283 0.00000 0.00000 0.00003 0.00003 -1.06280 D36 1.03321 0.00000 0.00000 -0.00003 -0.00003 1.03318 D37 1.09592 0.00000 0.00000 0.00005 0.00005 1.09597 D38 3.12562 -0.00001 0.00000 -0.00002 -0.00002 3.12560 D39 -1.06152 -0.00001 0.00000 -0.00008 -0.00008 -1.06160 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14006 -0.00001 0.00000 -0.00089 -0.00089 -3.14095 D42 3.14006 0.00001 0.00000 0.00089 0.00089 3.14095 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.99729 0.00000 0.00000 -0.00008 -0.00008 0.99722 D45 -1.00787 0.00000 0.00000 -0.00006 -0.00006 -1.00793 D46 3.12539 0.00000 0.00000 0.00002 0.00002 3.12540 D47 -2.14280 -0.00001 0.00000 -0.00095 -0.00095 -2.14375 D48 2.13522 -0.00001 0.00000 -0.00093 -0.00093 2.13429 D49 -0.01471 -0.00001 0.00000 -0.00085 -0.00085 -0.01556 D50 -0.99732 0.00000 0.00000 0.00010 0.00010 -0.99722 D51 1.00786 0.00000 0.00000 0.00007 0.00007 1.00793 D52 -3.12541 0.00000 0.00000 0.00000 0.00000 -3.12540 D53 2.14279 0.00001 0.00000 0.00096 0.00096 2.14375 D54 -2.13522 0.00001 0.00000 0.00093 0.00093 -2.13429 D55 0.01470 0.00001 0.00000 0.00086 0.00086 0.01556 D56 1.08151 0.00000 0.00000 0.00004 0.00004 1.08154 D57 -3.07851 0.00000 0.00000 0.00007 0.00007 -3.07844 D58 -1.04193 0.00000 0.00000 0.00003 0.00003 -1.04190 D59 -0.95471 0.00000 0.00000 -0.00005 -0.00005 -0.95476 D60 1.16845 0.00000 0.00000 -0.00001 -0.00001 1.16844 D61 -3.07815 0.00000 0.00000 -0.00006 -0.00006 -3.07821 D62 -3.12041 0.00000 0.00000 -0.00002 -0.00002 -3.12043 D63 -0.99724 0.00000 0.00000 0.00001 0.00001 -0.99723 D64 1.03934 0.00000 0.00000 -0.00003 -0.00003 1.03932 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10467 0.00000 0.00000 -0.00003 -0.00003 2.10463 D67 -2.10973 0.00000 0.00000 -0.00004 -0.00004 -2.10976 D68 -2.10467 0.00000 0.00000 0.00003 0.00003 -2.10463 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 D71 2.10973 0.00000 0.00000 0.00004 0.00004 2.10976 D72 -2.06879 0.00000 0.00000 0.00000 0.00000 -2.06879 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.08148 0.00000 0.00000 -0.00007 -0.00007 -1.08154 D75 0.95472 0.00000 0.00000 0.00004 0.00004 0.95476 D76 3.12042 0.00000 0.00000 0.00000 0.00000 3.12043 D77 3.07854 0.00000 0.00000 -0.00010 -0.00010 3.07844 D78 -1.16845 0.00000 0.00000 0.00001 0.00001 -1.16844 D79 0.99725 0.00000 0.00000 -0.00002 -0.00002 0.99723 D80 1.04195 0.00000 0.00000 -0.00005 -0.00005 1.04190 D81 3.07815 0.00000 0.00000 0.00005 0.00005 3.07820 D82 -1.03934 0.00000 0.00000 0.00002 0.00002 -1.03932 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-8.070918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1001 -DE/DX = 0.0 ! ! R2 R(1,7) 1.097 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4139 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4139 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5534 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4253 -DE/DX = 0.0 ! ! R8 R(2,12) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4253 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3385 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0859 -DE/DX = 0.0 ! ! R17 R(12,13) 1.557 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0932 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5557 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0933 -DE/DX = 0.0 ! ! R21 R(13,22) 1.0966 -DE/DX = 0.0 ! ! R22 R(14,15) 1.557 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0933 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0966 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0932 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.9985 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5324 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5323 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8651 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8651 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.9928 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9239 -DE/DX = 0.0 ! ! A8 A(3,2,8) 104.9265 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.518 -DE/DX = 0.0 ! ! A10 A(5,2,8) 107.402 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.3153 -DE/DX = 0.0 ! ! A12 A(8,2,12) 113.7326 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9237 -DE/DX = 0.0 ! ! A14 A(2,3,9) 104.9265 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.5175 -DE/DX = 0.0 ! ! A16 A(6,3,9) 107.4022 -DE/DX = 0.0 ! ! A17 A(6,3,15) 109.3158 -DE/DX = 0.0 ! ! A18 A(9,3,15) 113.7326 -DE/DX = 0.0 ! ! A19 A(1,8,2) 108.7341 -DE/DX = 0.0 ! ! A20 A(1,9,3) 108.7341 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4356 -DE/DX = 0.0 ! ! A22 A(11,10,16) 124.0119 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.5525 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4359 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0117 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5523 -DE/DX = 0.0 ! ! A27 A(2,12,11) 108.8214 -DE/DX = 0.0 ! ! A28 A(2,12,13) 106.09 -DE/DX = 0.0 ! ! A29 A(2,12,18) 109.7797 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.2673 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.5743 -DE/DX = 0.0 ! ! A32 A(13,12,18) 111.0735 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.3731 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.2347 -DE/DX = 0.0 ! ! A35 A(12,13,22) 109.5415 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9825 -DE/DX = 0.0 ! ! A37 A(14,13,22) 110.8383 -DE/DX = 0.0 ! ! A38 A(19,13,22) 106.8243 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3728 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9828 -DE/DX = 0.0 ! ! A41 A(13,14,23) 110.8381 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.2349 -DE/DX = 0.0 ! ! A43 A(15,14,23) 109.5414 -DE/DX = 0.0 ! ! A44 A(20,14,23) 106.8243 -DE/DX = 0.0 ! ! A45 A(3,15,10) 108.8205 -DE/DX = 0.0 ! ! A46 A(3,15,14) 106.0896 -DE/DX = 0.0 ! ! A47 A(3,15,21) 109.7805 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2673 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.5745 -DE/DX = 0.0 ! ! A50 A(14,15,21) 111.0736 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -99.3713 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 139.7046 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 21.6546 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 99.3719 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -139.7041 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -21.6541 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0005 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 116.1644 -DE/DX = 0.0 ! ! D9 D(5,2,3,15) -121.3962 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -116.1632 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 0.0006 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 122.44 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 121.3971 -DE/DX = 0.0 ! ! D14 D(12,2,3,9) -122.439 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) 0.0004 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -12.9734 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -132.2153 -DE/DX = 0.0 ! ! D18 D(12,2,8,1) 106.6904 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) 54.2322 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -62.0615 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) 177.8446 -DE/DX = 0.0 ! ! D22 D(5,2,12,11) 177.189 -DE/DX = 0.0 ! ! D23 D(5,2,12,13) 60.8953 -DE/DX = 0.0 ! ! D24 D(5,2,12,18) -59.1986 -DE/DX = 0.0 ! ! D25 D(8,2,12,11) -62.7923 -DE/DX = 0.0 ! ! D26 D(8,2,12,13) -179.086 -DE/DX = 0.0 ! ! D27 D(8,2,12,18) 60.8201 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) 12.9724 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) 132.2141 -DE/DX = 0.0 ! ! D30 D(15,3,9,1) -106.6909 -DE/DX = 0.0 ! ! D31 D(2,3,15,10) -54.2325 -DE/DX = 0.0 ! ! D32 D(2,3,15,14) 62.0607 -DE/DX = 0.0 ! ! D33 D(2,3,15,21) -177.845 -DE/DX = 0.0 ! ! D34 D(6,3,15,10) -177.189 -DE/DX = 0.0 ! ! D35 D(6,3,15,14) -60.8958 -DE/DX = 0.0 ! ! D36 D(6,3,15,21) 59.1985 -DE/DX = 0.0 ! ! D37 D(9,3,15,10) 62.7917 -DE/DX = 0.0 ! ! D38 D(9,3,15,14) 179.0849 -DE/DX = 0.0 ! ! D39 D(9,3,15,21) -60.8208 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0002 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.9125 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) 179.9122 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) -0.0005 -DE/DX = 0.0 ! ! D44 D(11,10,15,3) 57.1408 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7466 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.0716 -DE/DX = 0.0 ! ! D47 D(16,10,15,3) -122.7736 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) 122.339 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -0.8428 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) -57.1423 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.746 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.0726 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) 122.7728 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -122.339 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 0.8425 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) 61.9658 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) -176.3858 -DE/DX = 0.0 ! ! D58 D(2,12,13,22) -59.6981 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.7011 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 66.9473 -DE/DX = 0.0 ! ! D61 D(11,12,13,22) -176.365 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -178.7861 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -57.1377 -DE/DX = 0.0 ! ! D64 D(18,12,13,22) 59.5501 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0002 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.5885 -DE/DX = 0.0 ! ! D67 D(12,13,14,23) -120.8784 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.5885 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D70 D(19,13,14,23) 118.5333 -DE/DX = 0.0 ! ! D71 D(22,13,14,15) 120.8784 -DE/DX = 0.0 ! ! D72 D(22,13,14,20) -118.5329 -DE/DX = 0.0 ! ! D73 D(22,13,14,23) 0.0003 -DE/DX = 0.0 ! ! D74 D(13,14,15,3) -61.964 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7017 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 178.787 -DE/DX = 0.0 ! ! D77 D(20,14,15,3) 176.3872 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.9471 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 57.1382 -DE/DX = 0.0 ! ! D80 D(23,14,15,3) 59.6994 -DE/DX = 0.0 ! ! D81 D(23,14,15,10) 176.3651 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 19:16:50 2017.