Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10564. 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 31-Oct-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\E NDO TS better.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.08139 0.77016 -0.57491 C -0.99152 1.3569 0.29011 C -0.98967 -1.35649 0.29197 C -2.08056 -0.7724 -0.57362 H -3.05527 1.13561 -0.18381 H -2.01868 1.15502 -1.60957 H -3.05388 -1.13826 -0.18153 H -2.01779 -1.15891 -1.60767 C -0.60072 0.70526 1.45204 H -0.13913 1.25154 2.26933 C -0.59987 -0.70268 1.45309 H -0.13777 -1.24722 2.27124 H -0.83488 -2.42993 0.19088 H -0.83765 2.43025 0.18711 C 0.62243 -0.70011 -0.95538 H 0.29504 -1.41514 -1.68574 C 0.6225 0.69926 -0.9563 H 0.29487 1.41365 -1.68712 O 1.74895 1.16431 -0.24435 O 1.74937 -1.16423 -0.24339 C 2.40401 0.00036 0.32803 H 2.23786 0.00085 1.41324 H 3.44951 0.00039 -0.00465 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1113 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1057 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1427 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1414 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.086 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4079 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0733 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8107 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.6451 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 111.0914 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2097 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.4151 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3403 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.0137 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5105 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 95.2314 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.1274 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.5128 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 98.1076 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.0028 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5078 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 95.2437 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.1191 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.5524 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 98.1078 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8082 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.2107 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.4144 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.6455 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 111.0902 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3439 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 120.8889 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 118.0454 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 120.1449 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 118.0419 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 120.8886 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 120.1482 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.8528 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8755 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 101.9141 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7433 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.5761 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.2146 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8483 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8139 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 101.925 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7663 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.2204 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 111.5807 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.1311 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.1293 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4986 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7105 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0662 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.717 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0654 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.6882 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.6859 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 68.1131 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 86.8656 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -69.7604 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -171.3332 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -158.2853 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 45.0887 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -56.4841 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0233 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.6309 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -124.9853 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.6778 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0237 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.3601 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 124.9428 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.403 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0192 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -155.5572 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 35.41 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -0.0121 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -169.045 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 103.9336 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -65.0992 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -63.9583 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 69.513 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) -178.8862 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 57.2883 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -169.2403 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) -57.6396 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 179.3052 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -47.2235 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) 64.3773 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 33.7295 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -86.8243 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 158.3227 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -169.7023 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 69.7439 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -45.109 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -68.1235 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 171.3228 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 56.4698 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -35.4387 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 155.5304 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 169.0753 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) 0.0444 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 65.1066 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -103.9243 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -69.4503 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 64.019 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) 178.946 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 169.3042 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -57.2265 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) 57.7004 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 47.2861 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -179.2447 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) -64.3177 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0118 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 169.1269 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -169.1057 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0094 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0354 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -103.558 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 109.9726 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 103.558 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0354 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -146.4339 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -110.0414 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 146.436 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0334 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -108.3888 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 159.1893 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 5.5494 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 108.4186 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -5.4962 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -159.1967 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 8.7264 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -108.2525 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 124.6267 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -8.7461 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 108.2284 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -124.6469 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081386 0.770156 -0.574908 2 6 0 -0.991521 1.356898 0.290114 3 6 0 -0.989671 -1.356494 0.291968 4 6 0 -2.080562 -0.772403 -0.573624 5 1 0 -3.055273 1.135606 -0.183814 6 1 0 -2.018682 1.155017 -1.609566 7 1 0 -3.053882 -1.138256 -0.181525 8 1 0 -2.017793 -1.158905 -1.607665 9 6 0 -0.600720 0.705261 1.452037 10 1 0 -0.139133 1.251543 2.269325 11 6 0 -0.599866 -0.702678 1.453094 12 1 0 -0.137774 -1.247219 2.271238 13 1 0 -0.834882 -2.429930 0.190881 14 1 0 -0.837653 2.430253 0.187106 15 6 0 0.622427 -0.700105 -0.955375 16 1 0 0.295043 -1.415144 -1.685736 17 6 0 0.622500 0.699257 -0.956304 18 1 0 0.294871 1.413649 -1.687116 19 8 0 1.748949 1.164305 -0.244352 20 8 0 1.749367 -1.164227 -0.243385 21 6 0 2.404008 0.000361 0.328027 22 1 0 2.237858 0.000848 1.413237 23 1 0 3.449510 0.000394 -0.004652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510078 0.000000 3 C 2.542824 2.713393 0.000000 4 C 1.542560 2.542828 1.510118 0.000000 5 H 1.111289 2.129002 3.271642 2.177731 0.000000 6 H 1.105697 2.169009 3.313968 2.189053 1.762857 7 H 2.177736 3.271325 2.129035 1.111279 2.273864 8 H 2.189043 3.314221 2.169028 1.105696 2.892835 9 C 2.510994 1.388316 2.397473 2.911482 2.980945 10 H 3.477606 2.157531 3.381599 3.993478 3.812506 11 C 2.911517 2.397451 1.388394 2.510958 3.476748 12 H 3.993492 3.381592 2.157586 3.477516 4.496325 13 H 3.518630 3.791365 1.089240 2.209883 4.217058 14 H 2.209855 1.089209 3.791248 3.518599 2.594519 15 C 3.101133 2.896089 2.141395 2.730771 4.182179 16 H 3.414219 3.639155 2.359077 2.700631 4.470650 17 C 2.731573 2.142688 2.895409 3.101414 3.783273 18 H 2.701423 2.359547 3.638752 3.414875 3.682484 19 O 3.864723 2.798736 3.760599 4.304000 4.804689 20 O 4.304232 3.762069 2.797481 3.864057 5.327039 21 C 4.639681 3.656672 3.655053 4.639128 5.599510 22 H 4.816682 3.678201 3.676488 4.816045 5.644066 23 H 5.613246 4.652929 4.651393 5.612721 6.605529 6 7 8 9 10 6 H 0.000000 7 H 2.893102 0.000000 8 H 2.313923 1.762890 0.000000 9 C 3.403867 3.476361 3.852919 0.000000 10 H 4.311359 4.495950 4.936666 1.086023 0.000000 11 C 3.852785 2.980588 3.403954 1.407940 2.167369 12 H 4.936516 3.812034 4.311399 2.167392 2.498763 13 H 4.182683 2.594430 2.499910 3.387443 4.284535 14 H 2.499817 4.216849 4.182821 2.152158 2.492574 15 C 3.293160 3.782336 2.758032 3.044138 3.845464 16 H 3.459025 3.681659 2.328296 3.891546 4.789805 17 C 2.758679 4.182406 3.293658 2.701187 3.360028 18 H 2.329256 4.471372 3.460168 3.340386 3.983474 19 O 4.007361 5.326624 4.630796 2.934178 3.145002 20 O 4.630717 4.803718 4.006592 3.448529 3.964352 21 C 4.964643 5.598630 4.964184 3.284612 3.435354 22 H 5.346735 5.642990 5.346161 2.924932 2.819080 23 H 5.814639 6.604689 5.814209 4.361553 4.428849 11 12 13 14 15 11 C 0.000000 12 H 1.086008 0.000000 13 H 2.152165 2.492519 0.000000 14 H 3.387407 4.284535 4.860185 0.000000 15 C 2.700876 3.359802 2.535734 3.638164 0.000000 16 H 3.340767 3.984115 2.414169 4.424660 1.073261 17 C 3.043813 3.844972 3.637555 2.536884 1.399362 18 H 3.891056 4.789151 4.424513 2.414291 2.260684 19 O 3.447300 3.962747 4.447936 2.911922 2.291425 20 O 2.934274 3.145078 2.910143 4.449526 1.411500 21 C 3.283793 3.434120 4.051609 4.053714 2.304735 22 H 2.923904 2.817351 4.104213 4.106601 2.951487 23 H 4.360823 4.427733 4.929576 4.931607 3.063816 16 17 18 19 20 16 H 0.000000 17 C 2.260529 0.000000 18 H 2.828793 1.073211 0.000000 19 O 3.293173 1.411394 2.063512 0.000000 20 O 2.063588 2.291431 3.293230 2.328532 0.000000 21 C 3.241393 2.304720 3.241395 1.453095 1.453042 22 H 3.922142 2.951590 3.922167 2.083330 2.083367 23 H 3.844536 3.063664 3.844440 2.074621 2.074565 21 22 23 21 C 0.000000 22 H 1.097856 0.000000 23 H 1.097155 1.865076 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 2.081386 -0.770156 -0.574908 2 6 0 0.991521 -1.356898 0.290114 3 6 0 0.989671 1.356494 0.291968 4 6 0 2.080562 0.772403 -0.573624 5 1 0 3.055273 -1.135607 -0.183814 6 1 0 2.018682 -1.155017 -1.609566 7 1 0 3.053882 1.138255 -0.181525 8 1 0 2.017793 1.158905 -1.607665 9 6 0 0.600720 -0.705261 1.452037 10 1 0 0.139133 -1.251543 2.269325 11 6 0 0.599866 0.702678 1.453094 12 1 0 0.137774 1.247219 2.271238 13 1 0 0.834882 2.429930 0.190881 14 1 0 0.837652 -2.430253 0.187106 15 6 0 -0.622427 0.700105 -0.955375 16 1 0 -0.295043 1.415144 -1.685736 17 6 0 -0.622500 -0.699257 -0.956304 18 1 0 -0.294871 -1.413649 -1.687116 19 8 0 -1.748949 -1.164305 -0.244352 20 8 0 -1.749367 1.164227 -0.243385 21 6 0 -2.404008 -0.000361 0.328027 22 1 0 -2.237858 -0.000848 1.413237 23 1 0 -3.449510 -0.000393 -0.004652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533147 1.0814606 0.9943146 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.933249082402 -1.455384641479 -1.086418464196 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.933249082402 -1.455384641479 -1.086418464196 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.933249082402 -1.455384641479 -1.086418464196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.933249082402 -1.455384641479 -1.086418464196 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.873702520080 -2.564165978281 0.548236214725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.873702520080 -2.564165978281 0.548236214725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.873702520080 -2.564165978281 0.548236214725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.873702520080 -2.564165978281 0.548236214725 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.870207407726 2.563401793483 0.551739766975 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.870207407726 2.563401793483 0.551739766975 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.870207407726 2.563401793483 0.551739766975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.870207407726 2.563401793483 0.551739766975 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.931692448911 1.459629412606 -1.083992055841 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.931692448911 1.459629412606 -1.083992055841 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.931692448911 1.459629412606 -1.083992055841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.931692448911 1.459629412606 -1.083992055841 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.773628678125 -2.145985372947 -0.347357911981 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.773628678125 -2.145985372947 -0.347357911981 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.814755570008 -2.182666510349 -3.041638725395 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.814755570008 -2.182666510349 -3.041638725395 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.771000807357 2.150991071481 -0.343032328863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.771000807357 2.150991071481 -0.343032328863 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.813076354766 2.190012362799 -3.038046356017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.813076354766 2.190012362799 -3.038046356017 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.135195869198 -1.332750383339 2.743952472226 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.135195869198 -1.332750383339 2.743952472226 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.135195869198 -1.332750383339 2.743952472226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.135195869198 -1.332750383339 2.743952472226 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.262922675329 -2.365073604795 4.288402963920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.262922675329 -2.365073604795 4.288402963920 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.133582500213 1.327868738747 2.745949912748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 1.133582500213 1.327868738747 2.745949912748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 1.133582500213 1.327868738747 2.745949912748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.133582500213 1.327868738747 2.745949912748 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.260355348819 2.356902246908 4.292018010012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.260355348819 2.356902246908 4.292018010012 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.577698937868 4.591901904920 0.360713021380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.577698937868 4.591901904920 0.360713021380 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.582933790966 -4.592512921686 0.353579305229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.582933790966 -4.592512921686 0.353579305229 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176216524765 1.323006870264 -1.805396896797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176216524765 1.323006870264 -1.805396896797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176216524765 1.323006870264 -1.805396896797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176216524765 1.323006870264 -1.805396896797 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.557550192316 2.674234648301 -3.185579164937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.557550192316 2.674234648301 -3.185579164937 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.176354929121 -1.321404070479 -1.807152452374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.176354929121 -1.321404070479 -1.807152452374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.176354929121 -1.321404070479 -1.807152452374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.176354929121 -1.321404070479 -1.807152452374 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.557226077881 -2.671409408379 -3.188186987001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.557226077881 -2.671409408379 -3.188186987001 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305035192777 -2.200217063387 -0.461758152614 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305035192777 -2.200217063387 -0.461758152614 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305035192777 -2.200217063387 -0.461758152614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305035192777 -2.200217063387 -0.461758152614 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305824342267 2.200070708409 -0.459930787443 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305824342267 2.200070708409 -0.459930787443 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305824342267 2.200070708409 -0.459930787443 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305824342267 2.200070708409 -0.459930787443 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542916925747 -0.000681456685 0.619881401601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542916925747 -0.000681456685 0.619881401601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542916925747 -0.000681456685 0.619881401601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542916925747 -0.000681456685 0.619881401601 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.228938928926 -0.001601807258 2.670631098270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.228938928926 -0.001601807258 2.670631098270 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.518629377142 -0.000743478191 -0.008790798561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.518629377142 -0.000743478191 -0.008790798561 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6060691612 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485109327 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 5.55D-03 2.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.74D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-07 5.48D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-10 1.63D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38371 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01912 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36083 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49764 0.50622 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64149 0.65225 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72659 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77587 0.80106 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84879 0.86326 0.86488 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96257 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08624 1.12204 1.14496 1.14721 Alpha virt. eigenvalues -- 1.19661 1.22465 1.23176 1.24552 1.29747 Alpha virt. eigenvalues -- 1.34490 1.37462 1.43127 1.44010 1.46358 Alpha virt. eigenvalues -- 1.47630 1.48042 1.54390 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65741 1.71052 1.72670 1.75636 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85420 1.86721 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93702 1.97107 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02907 2.07052 2.09493 Alpha virt. eigenvalues -- 2.12025 2.15213 2.17240 2.19877 2.24158 Alpha virt. eigenvalues -- 2.24884 2.28814 2.29743 2.31930 2.32810 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41057 2.44793 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51502 2.54839 2.59471 2.63292 Alpha virt. eigenvalues -- 2.65855 2.68552 2.69544 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83977 2.85340 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12535 3.13302 4.01602 4.11851 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38997 4.42130 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16389 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 2 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 3 2PX -0.00001 0.00001 0.00001 0.00014 0.00013 4 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 5 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 6 3S -0.00098 0.00024 0.00014 0.00028 -0.00031 7 3PX 0.00049 -0.00014 -0.00022 -0.00036 -0.00039 8 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 9 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 10 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 11 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 13 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 17 2S -0.00010 0.00002 0.00017 -0.00047 -0.00101 18 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 21 3S 0.00091 -0.00027 -0.00122 0.00199 0.00438 22 3PX 0.00024 0.00009 0.00029 -0.00110 -0.00155 23 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00034 0.00088 -0.00123 0.00202 -0.00438 37 3PX 0.00007 0.00025 0.00029 -0.00111 0.00154 38 3PY 0.00018 -0.00032 0.00060 -0.00031 0.00116 39 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 43 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 47 2S -0.00003 0.00014 -0.00006 -0.00012 0.00011 48 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 49 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00032 -0.00095 0.00014 0.00027 0.00031 52 3PX -0.00019 0.00048 -0.00023 -0.00036 0.00039 53 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 54 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 59 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 61 5 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 62 2S -0.00009 0.00004 0.00008 0.00039 0.00043 63 6 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 64 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 65 7 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 66 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 67 8 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 68 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 69 9 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 70 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 71 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 72 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 73 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 74 3S -0.00065 0.00065 0.00131 -0.00005 0.00143 75 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00033 76 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 77 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 78 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 79 4YY 0.00006 -0.00002 -0.00006 -0.00013 -0.00015 80 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 81 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 82 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 83 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 84 10 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 85 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 86 11 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 87 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 88 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 89 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 90 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 91 3S 0.00071 -0.00059 0.00132 -0.00004 -0.00142 92 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 93 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 94 3PZ -0.00021 0.00022 -0.00036 -0.00016 -0.00004 95 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 96 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 97 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 98 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 99 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 100 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 101 12 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 102 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 103 13 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 104 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 105 14 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 106 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 107 15 C 1S -0.00001 0.00000 -0.00015 0.70382 -0.70071 108 2S 0.00006 0.00025 -0.00042 0.03479 -0.03573 109 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 110 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 111 2PZ -0.00004 0.00017 0.00000 0.00053 -0.00063 112 3S 0.00023 -0.00208 0.00098 -0.00812 0.02100 113 3PX -0.00050 0.00110 -0.00072 -0.00015 -0.00040 114 3PY 0.00000 -0.00074 -0.00052 -0.00077 -0.00507 115 3PZ 0.00041 -0.00071 0.00075 -0.00105 0.00366 116 4XX -0.00004 0.00014 0.00007 -0.00635 0.00604 117 4YY -0.00011 0.00009 -0.00004 -0.00638 0.00571 118 4ZZ -0.00004 0.00005 -0.00006 -0.00634 0.00599 119 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 120 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 121 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 122 16 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 123 2S 0.00012 0.00009 0.00034 0.00161 -0.00052 124 17 C 1S 0.00000 -0.00001 -0.00015 0.70035 0.70417 125 2S 0.00024 0.00008 -0.00042 0.03461 0.03590 126 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00027 127 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 128 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 129 3S -0.00210 0.00005 0.00097 -0.00800 -0.02103 130 3PX 0.00114 -0.00041 -0.00072 -0.00015 0.00040 131 3PY 0.00074 0.00006 0.00052 0.00080 -0.00507 132 3PZ -0.00075 0.00035 0.00075 -0.00102 -0.00367 133 4XX 0.00014 -0.00003 0.00007 -0.00632 -0.00607 134 4YY 0.00010 -0.00010 -0.00004 -0.00636 -0.00574 135 4ZZ 0.00006 -0.00003 -0.00006 -0.00631 -0.00602 136 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 137 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 138 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 139 18 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 140 2S 0.00008 0.00012 0.00034 0.00161 0.00052 141 19 O 1S 0.99182 0.04230 -0.00008 -0.00004 -0.00015 142 2S 0.02570 0.00116 -0.00008 0.00002 -0.00046 143 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 144 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 146 3S 0.01301 0.00041 0.00171 0.00045 0.00429 147 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 149 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 150 4XX -0.00818 -0.00033 -0.00019 -0.00019 -0.00042 151 4YY -0.00826 -0.00039 -0.00051 -0.00004 -0.00042 152 4ZZ -0.00818 -0.00033 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00003 0.00002 0.00017 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.04229 0.99182 -0.00008 -0.00004 0.00015 157 2S -0.00104 0.02571 -0.00008 0.00002 0.00046 158 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 159 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 161 3S -0.00070 0.01300 0.00171 0.00048 -0.00429 162 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 163 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 165 4XX 0.00037 -0.00818 -0.00019 -0.00020 0.00042 166 4YY 0.00032 -0.00826 -0.00051 -0.00005 0.00042 167 4ZZ 0.00037 -0.00818 -0.00007 -0.00009 0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 174 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 175 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00185 -0.00201 -0.01419 0.00283 0.00001 177 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00000 178 3PY 0.00080 -0.00073 0.00000 0.00000 0.00018 179 3PZ 0.00040 0.00043 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 0.00000 0.00000 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0.01192 121 4YZ 0.01306 122 16 H 1S 0.53159 123 2S 0.30282 124 17 C 1S 1.99235 125 2S 0.70390 126 2PX 0.59065 127 2PY 0.75209 128 2PZ 0.65207 129 3S 0.49967 130 3PX 0.22999 131 3PY 0.17292 132 3PZ 0.28460 133 4XX -0.00430 134 4YY 0.00768 135 4ZZ -0.00638 136 4XY 0.01189 137 4XZ 0.01191 138 4YZ 0.01307 139 18 H 1S 0.53159 140 2S 0.30280 141 19 O 1S 1.99239 142 2S 0.89949 143 2PX 0.91391 144 2PY 0.95089 145 2PZ 1.03248 146 3S 1.02313 147 3PX 0.50563 148 3PY 0.56741 149 3PZ 0.59984 150 4XX 0.00218 151 4YY -0.00150 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89947 158 2PX 0.91388 159 2PY 0.95075 160 2PZ 1.03267 161 3S 1.02315 162 3PX 0.50559 163 3PY 0.56731 164 3PZ 0.60002 165 4XX 0.00219 166 4YY -0.00148 167 4ZZ -0.00787 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70977 174 2PY 0.51691 175 2PZ 0.73154 176 3S 0.46943 177 3PX 0.23151 178 3PY 0.10868 179 3PZ 0.24871 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00776 185 4YZ 0.01664 186 22 H 1S 0.53879 187 2S 0.31008 188 23 H 1S 0.53920 189 2S 0.31089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085971 0.365954 -0.038491 0.334343 0.363301 0.359018 2 C 0.365954 5.034153 -0.023551 -0.038518 -0.033039 -0.039164 3 C -0.038491 -0.023551 5.034278 0.365854 0.002076 0.002017 4 C 0.334343 -0.038518 0.365854 5.086176 -0.035445 -0.030673 5 H 0.363301 -0.033039 0.002076 -0.035445 0.608940 -0.042690 6 H 0.359018 -0.039164 0.002017 -0.030673 -0.042690 0.627288 7 H -0.035427 0.002069 -0.033011 0.363270 -0.011025 0.004905 8 H -0.030684 0.002023 -0.039177 0.359016 0.004904 -0.012259 9 C -0.024932 0.528084 -0.040457 -0.029292 -0.006287 0.004047 10 H 0.005177 -0.050518 0.005937 -0.000132 -0.000024 -0.000175 11 C -0.029312 -0.040494 0.527962 -0.024933 0.002364 0.000771 12 H -0.000131 0.005937 -0.050518 0.005176 0.000005 0.000015 13 H 0.005493 0.000279 0.361978 -0.051161 -0.000119 -0.000179 14 H -0.051182 0.361983 0.000278 0.005494 -0.000896 -0.001366 15 C -0.012977 -0.012622 0.159148 -0.025209 0.000494 0.000640 16 H 0.000139 0.002268 -0.034881 -0.002551 0.000025 -0.000587 17 C -0.025086 0.159002 -0.012664 -0.012992 0.002907 -0.006430 18 H -0.002553 -0.034816 0.002270 0.000144 -0.000344 0.008628 19 O 0.000862 -0.032939 -0.000170 0.000258 -0.000042 0.000187 20 O 0.000256 -0.000162 -0.033016 0.000868 -0.000001 -0.000005 21 C -0.000034 0.000366 0.000363 -0.000034 0.000001 -0.000011 22 H -0.000039 0.001400 0.001405 -0.000039 0.000002 -0.000003 23 H 0.000005 -0.000134 -0.000134 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.035427 -0.030684 -0.024932 0.005177 -0.029312 -0.000131 2 C 0.002069 0.002023 0.528084 -0.050518 -0.040494 0.005937 3 C -0.033011 -0.039177 -0.040457 0.005937 0.527962 -0.050518 4 C 0.363270 0.359016 -0.029292 -0.000132 -0.024933 0.005176 5 H -0.011025 0.004904 -0.006287 -0.000024 0.002364 0.000005 6 H 0.004905 -0.012259 0.004047 -0.000175 0.000771 0.000015 7 H 0.608918 -0.042673 0.002366 0.000005 -0.006288 -0.000024 8 H -0.042673 0.627286 0.000771 0.000015 0.004051 -0.000175 9 C 0.002366 0.000771 4.882381 0.368948 0.551357 -0.050665 10 H 0.000005 0.000015 0.368948 0.612722 -0.050677 -0.007235 11 C -0.006288 0.004051 0.551357 -0.050677 4.882783 0.368954 12 H -0.000024 -0.000175 -0.050665 -0.007235 0.368954 0.612706 13 H -0.000900 -0.001363 0.006847 -0.000140 -0.036890 -0.007364 14 H -0.000119 -0.000179 -0.036892 -0.007365 0.006847 -0.000140 15 C 0.002914 -0.006437 -0.036048 0.000524 -0.021741 0.000656 16 H -0.000344 0.008645 0.001385 0.000013 0.000175 -0.000176 17 C 0.000493 0.000641 -0.021668 0.000658 -0.036109 0.000523 18 H 0.000025 -0.000586 0.000163 -0.000176 0.001388 0.000013 19 O -0.000001 -0.000005 0.003098 0.000093 0.002966 -0.000046 20 O -0.000042 0.000187 0.002945 -0.000045 0.003092 0.000096 21 C 0.000001 -0.000011 -0.000109 -0.000233 -0.000103 -0.000236 22 H 0.000002 -0.000003 -0.000764 0.001125 -0.000762 0.001130 23 H 0.000000 0.000000 0.000461 -0.000005 0.000462 -0.000005 13 14 15 16 17 18 1 C 0.005493 -0.051182 -0.012977 0.000139 -0.025086 -0.002553 2 C 0.000279 0.361983 -0.012622 0.002268 0.159002 -0.034816 3 C 0.361978 0.000278 0.159148 -0.034881 -0.012664 0.002270 4 C -0.051161 0.005494 -0.025209 -0.002551 -0.012992 0.000144 5 H -0.000119 -0.000896 0.000494 0.000025 0.002907 -0.000344 6 H -0.000179 -0.001366 0.000640 -0.000587 -0.006430 0.008628 7 H -0.000900 -0.000119 0.002914 -0.000344 0.000493 0.000025 8 H -0.001363 -0.000179 -0.006437 0.008645 0.000641 -0.000586 9 C 0.006847 -0.036892 -0.036048 0.001385 -0.021668 0.000163 10 H -0.000140 -0.007365 0.000524 0.000013 0.000658 -0.000176 11 C -0.036890 0.006847 -0.021741 0.000175 -0.036109 0.001388 12 H -0.007364 -0.000140 0.000656 -0.000176 0.000523 0.000013 13 H 0.607338 -0.000004 -0.014509 -0.000549 0.001641 -0.000062 14 H -0.000004 0.607356 0.001635 -0.000062 -0.014469 -0.000542 15 C -0.014509 0.001635 4.932149 0.367968 0.471523 -0.040681 16 H -0.000549 -0.000062 0.367968 0.562697 -0.040667 -0.001618 17 C 0.001641 -0.014469 0.471523 -0.040667 4.931894 0.367995 18 H -0.000062 -0.000542 -0.040681 -0.001618 0.367995 0.562628 19 O -0.000020 0.001665 -0.036298 0.002059 0.226617 -0.034809 20 O 0.001673 -0.000020 0.226548 -0.034800 -0.036302 0.002057 21 C -0.000118 -0.000118 -0.053337 0.005550 -0.053339 0.005553 22 H -0.000006 -0.000006 0.003743 -0.000345 0.003758 -0.000344 23 H 0.000001 0.000001 0.004162 0.000066 0.004153 0.000066 19 20 21 22 23 1 C 0.000862 0.000256 -0.000034 -0.000039 0.000005 2 C -0.032939 -0.000162 0.000366 0.001400 -0.000134 3 C -0.000170 -0.033016 0.000363 0.001405 -0.000134 4 C 0.000258 0.000868 -0.000034 -0.000039 0.000005 5 H -0.000042 -0.000001 0.000001 0.000002 0.000000 6 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 7 H -0.000001 -0.000042 0.000001 0.000002 0.000000 8 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 9 C 0.003098 0.002945 -0.000109 -0.000764 0.000461 10 H 0.000093 -0.000045 -0.000233 0.001125 -0.000005 11 C 0.002966 0.003092 -0.000103 -0.000762 0.000462 12 H -0.000046 0.000096 -0.000236 0.001130 -0.000005 13 H -0.000020 0.001673 -0.000118 -0.000006 0.000001 14 H 0.001665 -0.000020 -0.000118 -0.000006 0.000001 15 C -0.036298 0.226548 -0.053337 0.003743 0.004162 16 H 0.002059 -0.034800 0.005550 -0.000345 0.000066 17 C 0.226617 -0.036302 -0.053339 0.003758 0.004153 18 H -0.034809 0.002057 0.005553 -0.000344 0.000066 19 O 8.234533 -0.040870 0.250607 -0.044655 -0.037543 20 O -0.040870 8.234687 0.250669 -0.044653 -0.037556 21 C 0.250607 0.250669 4.669248 0.361533 0.355659 22 H -0.044655 -0.044653 0.361533 0.626070 -0.059681 23 H -0.037543 -0.037556 0.355659 -0.059681 0.620106 Mulliken charges: 1 1 C -0.269672 2 C -0.157562 3 C -0.157495 4 C -0.269621 5 H 0.144893 6 H 0.126027 7 H 0.144885 8 H 0.126015 9 C -0.105736 10 H 0.121508 11 C -0.105864 12 H 0.121503 13 H 0.128133 14 H 0.128101 15 C 0.087756 16 H 0.165588 17 C 0.087922 18 H 0.165601 19 O -0.495547 20 O -0.495606 21 C 0.208131 22 H 0.151132 23 H 0.149909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001248 2 C -0.029462 3 C -0.029362 4 C 0.001279 9 C 0.015772 11 C 0.015639 15 C 0.253343 17 C 0.253523 19 O -0.495547 20 O -0.495606 21 C 0.509171 APT charges: 1 1 C -0.945927 2 C -0.482131 3 C -0.482174 4 C -0.945806 5 H 0.558229 6 H 0.407689 7 H 0.558128 8 H 0.407689 9 C -0.497296 10 H 0.489248 11 C -0.497523 12 H 0.489190 13 H 0.466503 14 H 0.466544 15 C -0.353644 16 H 0.483145 17 C -0.353725 18 H 0.483196 19 O -0.332885 20 O -0.333106 21 C -0.524182 22 H 0.304513 23 H 0.634325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019991 2 C -0.015587 3 C -0.015671 4 C 0.020011 9 C -0.008049 11 C -0.008332 15 C 0.129501 17 C 0.129471 19 O -0.332885 20 O -0.333106 21 C 0.414656 Electronic spatial extent (au): = 1410.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4376 Y= 0.0001 Z= -0.6647 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6245 YY= -66.2821 ZZ= -62.7812 XY= 0.0031 XZ= -3.8738 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0619 YY= -1.7195 ZZ= 1.7814 XY= 0.0031 XZ= -3.8738 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3748 YYY= 0.0018 ZZZ= -3.1472 XYY= 4.3878 XXY= -0.0075 XXZ= 2.3006 XZZ= -9.8009 YZZ= -0.0056 YYZ= -2.9592 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6623 YYYY= -455.1814 ZZZZ= -374.2211 XXXY= 0.0295 XXXZ= -9.5841 YYYX= -0.0067 YYYZ= 0.0007 ZZZX= -10.5926 ZZZY= 0.0066 XXYY= -266.3732 XXZZ= -239.5854 YYZZ= -133.3051 XXYZ= 0.0040 YYXZ= -2.6240 ZZXY= 0.0018 N-N= 6.586060691612D+02 E-N=-2.482281102253D+03 KE= 4.957891299408D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163930 29.027137 2 O -19.163887 29.027142 3 O -10.286463 15.889739 4 O -10.242683 15.882573 5 O -10.242147 15.893708 6 O -10.187135 15.884256 7 O -10.187119 15.886706 8 O -10.186833 15.885252 9 O -10.186669 15.891357 10 O -10.168967 15.876892 11 O -10.168459 15.886270 12 O -1.082304 2.281198 13 O -0.993394 2.765546 14 O -0.837183 1.387755 15 O -0.757763 1.701607 16 O -0.738130 1.479149 17 O -0.733937 1.508592 18 O -0.638598 1.878881 19 O -0.608263 1.657942 20 O -0.605051 1.474734 21 O -0.588937 1.404260 22 O -0.528070 1.220410 23 O -0.500989 1.094852 24 O -0.491877 1.131361 25 O -0.473670 1.379864 26 O -0.455842 1.073833 27 O -0.443126 1.579110 28 O -0.425378 1.499298 29 O -0.410448 1.463065 30 O -0.399137 1.225089 31 O -0.392705 1.412410 32 O -0.383713 1.619485 33 O -0.360426 1.477849 34 O -0.355804 1.406759 35 O -0.342292 2.176568 36 O -0.331827 1.831875 37 O -0.323120 1.599021 38 O -0.319422 1.390231 39 O -0.273358 1.543134 40 O -0.198832 1.477004 41 O -0.186865 1.722652 42 V 0.005911 1.530581 43 V 0.019115 1.559270 44 V 0.078056 0.905484 45 V 0.101104 1.301717 46 V 0.106971 1.765944 47 V 0.113305 0.959962 48 V 0.129692 1.412564 49 V 0.136530 1.020843 50 V 0.141425 1.650868 51 V 0.145596 1.327022 52 V 0.165785 1.507056 53 V 0.171156 1.265963 54 V 0.177466 2.082236 55 V 0.186036 1.325500 56 V 0.193995 1.257338 57 V 0.201052 1.189966 58 V 0.204929 1.857067 59 V 0.242658 1.294905 60 V 0.243554 1.344217 61 V 0.246193 1.479999 62 V 0.309017 1.659781 63 V 0.313272 1.479165 64 V 0.327757 1.969973 65 V 0.360826 2.360619 66 V 0.434745 1.985522 67 V 0.467521 1.773568 68 V 0.477493 1.914348 69 V 0.497643 1.773279 70 V 0.506216 2.036838 71 V 0.524946 2.185536 72 V 0.535789 2.539173 73 V 0.537502 1.838610 74 V 0.567301 1.920564 75 V 0.568547 2.043382 76 V 0.577417 1.970487 77 V 0.583386 2.334150 78 V 0.604435 2.045976 79 V 0.641493 2.022105 80 V 0.652255 2.614593 81 V 0.659478 2.489381 82 V 0.688222 2.482703 83 V 0.702204 2.264421 84 V 0.726592 2.406923 85 V 0.744899 2.523406 86 V 0.774378 2.629670 87 V 0.775872 2.355319 88 V 0.801060 2.693015 89 V 0.816266 2.476704 90 V 0.837222 2.554296 91 V 0.837929 2.585344 92 V 0.848581 2.554788 93 V 0.848792 2.770594 94 V 0.863259 2.746081 95 V 0.864883 2.527308 96 V 0.880498 2.371742 97 V 0.884234 2.798178 98 V 0.892389 2.699413 99 V 0.893263 2.452027 100 V 0.907817 2.747367 101 V 0.938219 2.572096 102 V 0.944823 2.524578 103 V 0.954404 2.755054 104 V 0.962567 2.530183 105 V 0.982509 2.441634 106 V 1.029850 2.690021 107 V 1.064500 2.450736 108 V 1.086243 2.993919 109 V 1.122041 2.877127 110 V 1.144959 2.503305 111 V 1.147214 2.553996 112 V 1.196605 2.585819 113 V 1.224647 2.451657 114 V 1.231760 2.877218 115 V 1.245517 2.477846 116 V 1.297467 2.511471 117 V 1.344897 2.607546 118 V 1.374620 3.124223 119 V 1.431268 2.578185 120 V 1.440104 2.656758 121 V 1.463583 2.576116 122 V 1.476303 2.705384 123 V 1.480417 2.654439 124 V 1.543895 2.793773 125 V 1.580763 2.915913 126 V 1.633079 2.802529 127 V 1.652818 2.866697 128 V 1.657410 2.802517 129 V 1.710517 2.860725 130 V 1.726698 2.975159 131 V 1.756357 2.871283 132 V 1.763783 3.101063 133 V 1.787078 3.000112 134 V 1.854196 3.079517 135 V 1.867207 3.244125 136 V 1.890519 3.359508 137 V 1.904225 3.244850 138 V 1.937022 3.850643 139 V 1.971072 3.351411 140 V 1.985207 3.390077 141 V 1.994303 3.626853 142 V 2.016992 3.348384 143 V 2.027825 3.710471 144 V 2.029072 3.573823 145 V 2.070524 3.515215 146 V 2.094926 3.415711 147 V 2.120248 3.509928 148 V 2.152132 3.660152 149 V 2.172401 3.668664 150 V 2.198771 3.524758 151 V 2.241576 3.550173 152 V 2.248837 3.642932 153 V 2.288145 3.666850 154 V 2.297435 3.636167 155 V 2.319298 3.622352 156 V 2.328097 3.671621 157 V 2.367155 3.732996 158 V 2.407001 3.698369 159 V 2.410568 3.830594 160 V 2.447929 3.862797 161 V 2.458520 3.838658 162 V 2.462203 3.861105 163 V 2.515019 3.921430 164 V 2.548391 4.010127 165 V 2.594713 4.321128 166 V 2.632916 4.380428 167 V 2.658545 4.255588 168 V 2.685517 4.264762 169 V 2.695442 4.394447 170 V 2.700876 4.328823 171 V 2.735178 4.248764 172 V 2.755524 4.280758 173 V 2.839768 4.447642 174 V 2.853404 4.626899 175 V 2.869579 4.634583 176 V 2.939321 4.756082 177 V 3.125354 4.954580 178 V 3.133020 4.821281 179 V 4.016025 10.859731 180 V 4.118515 10.602760 181 V 4.151374 10.153192 182 V 4.247212 10.260419 183 V 4.287160 10.374993 184 V 4.389970 10.568830 185 V 4.421301 10.507698 186 V 4.464730 10.424715 187 V 4.521904 10.546772 188 V 4.645698 10.712845 189 V 4.892634 11.636296 Total kinetic energy from orbitals= 4.957891299408D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 -0.031 173.594 16.424 0.019 165.689 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014044758 0.008911643 -0.000121955 2 6 0.011019265 -0.001667453 -0.018240650 3 6 0.010997161 0.001650474 -0.018237658 4 6 -0.014045386 -0.008930856 -0.000090560 5 1 0.005671610 -0.002518504 -0.003747489 6 1 0.000759890 0.000230406 0.004956201 7 1 0.005667505 0.002517546 -0.003752320 8 1 0.000756250 -0.000220131 0.004956644 9 6 -0.004957244 -0.015230078 0.013700222 10 1 0.001472560 0.000388971 -0.000145260 11 6 -0.004996411 0.015232991 0.013668095 12 1 0.001481005 -0.000388574 -0.000139066 13 1 -0.001645688 -0.000141713 0.003606292 14 1 -0.001647693 0.000165645 0.003613321 15 6 0.004300203 -0.014601789 0.020491671 16 1 0.000380667 0.003914700 -0.011764778 17 6 0.004290553 0.014614658 0.020468974 18 1 0.000368756 -0.003914962 -0.011779400 19 8 0.003986814 -0.018077878 -0.000469404 20 8 0.004000417 0.018079535 -0.000485604 21 6 -0.022878031 -0.000019626 -0.021292223 22 1 0.008495631 0.000000747 -0.002827736 23 1 0.000566926 0.000004250 0.007632682 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878031 RMS 0.009293074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015484717 RMS 0.003590465 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07206 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09269 0.09516 Eigenvalues --- 0.09588 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25895 0.26152 0.28654 Eigenvalues --- 0.29816 0.29994 0.30414 0.31513 0.31909 Eigenvalues --- 0.32176 0.32740 0.33970 0.35269 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41543 0.41728 0.43883 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D72 1 -0.55204 -0.55161 -0.18642 0.18634 -0.14240 D76 R18 D43 D20 D44 1 0.14235 0.13195 -0.12188 0.12182 -0.12042 RFO step: Lambda0=4.209472336D-03 Lambda=-1.19720410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930228 RMS(Int)= 0.00049559 Iteration 2 RMS(Cart)= 0.00048788 RMS(Int)= 0.00016053 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85363 0.00361 0.00000 0.00566 0.00561 2.85925 R2 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R3 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R4 2.08947 -0.00451 0.00000 -0.01017 -0.01017 2.07930 R5 2.62354 0.01189 0.00000 -0.00451 -0.00464 2.61889 R6 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R7 4.04909 0.00085 0.00000 0.18335 0.18347 4.23256 R8 2.85371 0.00361 0.00000 0.00563 0.00558 2.85929 R9 2.62368 0.01189 0.00000 -0.00456 -0.00470 2.61898 R10 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R11 4.04665 0.00086 0.00000 0.18388 0.18400 4.23065 R12 2.10001 -0.00712 0.00000 -0.01744 -0.01744 2.08257 R13 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R14 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R15 2.66062 -0.01156 0.00000 0.00282 0.00253 2.66315 R16 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R17 2.02817 0.00528 0.00000 0.00884 0.00884 2.03701 R18 2.64441 0.00245 0.00000 -0.02295 -0.02279 2.62162 R19 2.66735 -0.00892 0.00000 -0.03079 -0.03087 2.63648 R20 2.02808 0.00530 0.00000 0.00889 0.00889 2.03696 R21 2.66715 -0.00894 0.00000 -0.03073 -0.03081 2.63633 R22 2.74595 -0.01548 0.00000 -0.04370 -0.04350 2.70246 R23 2.74585 -0.01548 0.00000 -0.04368 -0.04348 2.70237 R24 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07564 A1 1.96892 -0.00151 0.00000 -0.00032 -0.00052 1.96840 A2 1.87876 0.00169 0.00000 0.00319 0.00324 1.88201 A3 1.93891 -0.00148 0.00000 -0.00833 -0.00826 1.93065 A4 1.90607 0.00023 0.00000 -0.00332 -0.00318 1.90289 A5 1.92711 0.00171 0.00000 0.00920 0.00919 1.93629 A6 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A7 2.09463 0.00006 0.00000 0.00580 0.00595 2.10059 A8 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A9 1.66210 0.00102 0.00000 -0.01259 -0.01275 1.64935 A10 2.09662 -0.00076 0.00000 -0.00755 -0.00770 2.08892 A11 1.70192 0.00252 0.00000 0.00327 0.00328 1.70520 A12 1.71230 0.00001 0.00000 0.00312 0.00331 1.71561 A13 2.09444 0.00006 0.00000 0.00585 0.00600 2.10044 A14 2.01599 -0.00078 0.00000 0.00430 0.00429 2.02028 A15 1.66232 0.00103 0.00000 -0.01261 -0.01278 1.64954 A16 2.09647 -0.00077 0.00000 -0.00751 -0.00766 2.08881 A17 1.70261 0.00252 0.00000 0.00313 0.00315 1.70576 A18 1.71230 0.00001 0.00000 0.00304 0.00323 1.71553 A19 1.96887 -0.00151 0.00000 -0.00031 -0.00051 1.96836 A20 1.90609 0.00023 0.00000 -0.00331 -0.00317 1.90292 A21 1.92709 0.00171 0.00000 0.00918 0.00917 1.93626 A22 1.87877 0.00169 0.00000 0.00317 0.00323 1.88200 A23 1.93889 -0.00148 0.00000 -0.00830 -0.00823 1.93066 A24 1.83860 -0.00055 0.00000 -0.00059 -0.00062 1.83797 A25 2.10991 -0.00012 0.00000 -0.00752 -0.00760 2.10231 A26 2.06028 -0.00030 0.00000 0.00495 0.00479 2.06507 A27 2.09692 0.00015 0.00000 -0.00213 -0.00225 2.09467 A28 2.06022 -0.00029 0.00000 0.00496 0.00481 2.06503 A29 2.10990 -0.00011 0.00000 -0.00750 -0.00758 2.10232 A30 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09469 A31 1.53332 0.00226 0.00000 0.00135 0.00051 1.53383 A32 1.88278 -0.00062 0.00000 -0.00890 -0.00868 1.87410 A33 1.77874 0.00559 0.00000 0.01674 0.01666 1.79539 A34 2.29935 -0.00319 0.00000 -0.03808 -0.03816 2.26119 A35 1.94737 0.00302 0.00000 0.03830 0.03843 1.98580 A36 1.90615 -0.00306 0.00000 -0.00135 -0.00143 1.90473 A37 1.88231 -0.00061 0.00000 -0.00879 -0.00858 1.87373 A38 1.53264 0.00226 0.00000 0.00144 0.00061 1.53325 A39 1.77893 0.00558 0.00000 0.01672 0.01664 1.79557 A40 2.29976 -0.00319 0.00000 -0.03819 -0.03827 2.26149 A41 1.90625 -0.00306 0.00000 -0.00138 -0.00146 1.90480 A42 1.94745 0.00302 0.00000 0.03832 0.03845 1.98590 A43 1.86979 0.00120 0.00000 -0.00281 -0.00282 1.86697 A44 1.86976 0.00119 0.00000 -0.00280 -0.00281 1.86695 A45 1.85875 0.00363 0.00000 0.01215 0.01205 1.87080 A46 1.89736 0.00171 0.00000 0.01535 0.01504 1.91240 A47 1.88611 0.00076 0.00000 0.01880 0.01840 1.90452 A48 1.89747 0.00171 0.00000 0.01533 0.01503 1.91250 A49 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 -0.58797 -0.00301 0.00000 0.01880 0.01872 -0.56925 D2 2.96158 0.00097 0.00000 0.01417 0.01405 2.97562 D3 1.18880 0.00059 0.00000 0.01621 0.01601 1.20480 D4 1.51609 -0.00251 0.00000 0.01661 0.01662 1.53271 D5 -1.21755 0.00147 0.00000 0.01198 0.01195 -1.20560 D6 -2.99033 0.00109 0.00000 0.01402 0.01391 -2.97642 D7 -2.76260 -0.00298 0.00000 0.01334 0.01337 -2.74923 D8 0.78695 0.00100 0.00000 0.00870 0.00870 0.79565 D9 -0.98583 0.00062 0.00000 0.01075 0.01066 -0.97517 D10 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00039 D11 2.08795 0.00132 0.00000 0.00155 0.00159 2.08954 D12 -2.18141 0.00176 0.00000 0.00409 0.00416 -2.17725 D13 -2.08877 -0.00132 0.00000 -0.00153 -0.00157 -2.09035 D14 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D15 2.01341 0.00044 0.00000 0.00254 0.00257 2.01598 D16 2.18066 -0.00176 0.00000 -0.00409 -0.00416 2.17650 D17 -2.01416 -0.00044 0.00000 -0.00255 -0.00259 -2.01675 D18 -0.00034 0.00000 0.00000 -0.00002 -0.00002 -0.00035 D19 -2.71499 0.00202 0.00000 -0.04593 -0.04594 -2.76092 D20 0.61802 0.00355 0.00000 -0.01805 -0.01801 0.60001 D21 -0.00021 -0.00214 0.00000 -0.03813 -0.03813 -0.03834 D22 -2.95039 -0.00061 0.00000 -0.01025 -0.01021 -2.96060 D23 1.81398 -0.00074 0.00000 -0.03447 -0.03432 1.77967 D24 -1.13620 0.00078 0.00000 -0.00660 -0.00639 -1.14259 D25 -1.11628 -0.00138 0.00000 -0.00778 -0.00778 -1.12407 D26 1.21323 -0.00406 0.00000 -0.05067 -0.05074 1.16249 D27 -3.12215 -0.00025 0.00000 -0.01045 -0.01033 -3.13249 D28 0.99987 -0.00063 0.00000 -0.00385 -0.00374 0.99613 D29 -2.95380 -0.00331 0.00000 -0.04675 -0.04670 -3.00050 D30 -1.00600 0.00050 0.00000 -0.00653 -0.00629 -1.01229 D31 3.12947 -0.00079 0.00000 -0.01012 -0.01010 3.11936 D32 -0.82421 -0.00347 0.00000 -0.05301 -0.05306 -0.87726 D33 1.12360 0.00034 0.00000 -0.01279 -0.01265 1.11094 D34 0.58869 0.00301 0.00000 -0.01883 -0.01875 0.56994 D35 -1.51537 0.00251 0.00000 -0.01665 -0.01665 -1.53202 D36 2.76325 0.00298 0.00000 -0.01336 -0.01340 2.74986 D37 -2.96186 -0.00097 0.00000 -0.01394 -0.01382 -2.97569 D38 1.21726 -0.00147 0.00000 -0.01176 -0.01173 1.20553 D39 -0.78730 -0.00100 0.00000 -0.00848 -0.00847 -0.79578 D40 -1.18898 -0.00058 0.00000 -0.01608 -0.01588 -1.20486 D41 2.99015 -0.00108 0.00000 -0.01390 -0.01379 2.97636 D42 0.98558 -0.00062 0.00000 -0.01061 -0.01053 0.97505 D43 -0.61852 -0.00355 0.00000 0.01812 0.01809 -0.60043 D44 2.71452 -0.00202 0.00000 0.04603 0.04605 2.76056 D45 2.95092 0.00061 0.00000 0.01006 0.01001 2.96093 D46 0.00078 0.00213 0.00000 0.03797 0.03797 0.03875 D47 1.13632 -0.00078 0.00000 0.00658 0.00637 1.14270 D48 -1.81382 0.00074 0.00000 0.03449 0.03433 -1.77949 D49 -1.21214 0.00406 0.00000 0.05053 0.05059 -1.16155 D50 1.11734 0.00137 0.00000 0.00765 0.00766 1.12500 D51 3.12320 0.00025 0.00000 0.01034 0.01021 3.13341 D52 2.95492 0.00331 0.00000 0.04660 0.04654 3.00146 D53 -0.99879 0.00062 0.00000 0.00372 0.00361 -0.99518 D54 1.00706 -0.00050 0.00000 0.00641 0.00617 1.01323 D55 0.82530 0.00347 0.00000 0.05287 0.05292 0.87821 D56 -3.12841 0.00078 0.00000 0.01000 0.00999 -3.11842 D57 -1.12256 -0.00034 0.00000 0.01268 0.01254 -1.11002 D58 0.00021 0.00000 0.00000 -0.00006 -0.00006 0.00015 D59 2.95182 -0.00155 0.00000 -0.02837 -0.02849 2.92333 D60 -2.95145 0.00154 0.00000 0.02823 0.02836 -2.92310 D61 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D62 -0.00062 0.00001 0.00000 0.00009 0.00009 -0.00053 D63 -1.80743 -0.00091 0.00000 0.02761 0.02728 -1.78015 D64 1.91938 0.00473 0.00000 0.01452 0.01447 1.93385 D65 1.80743 0.00092 0.00000 -0.02768 -0.02735 1.78008 D66 0.00062 0.00000 0.00000 -0.00016 -0.00016 0.00046 D67 -2.55575 0.00564 0.00000 -0.01324 -0.01297 -2.56872 D68 -1.92059 -0.00473 0.00000 -0.01433 -0.01428 -1.93486 D69 2.55579 -0.00565 0.00000 0.01319 0.01291 2.56870 D70 -0.00058 0.00000 0.00000 0.00010 0.00010 -0.00048 D71 -1.89174 -0.00059 0.00000 -0.01094 -0.01102 -1.90276 D72 2.77838 -0.00602 0.00000 -0.02792 -0.02801 2.75036 D73 0.09685 0.00019 0.00000 -0.01354 -0.01344 0.08341 D74 1.89226 0.00059 0.00000 0.01087 0.01095 1.90322 D75 -0.09593 -0.00018 0.00000 0.01337 0.01327 -0.08265 D76 -2.77851 0.00602 0.00000 0.02796 0.02805 -2.75045 D77 0.15230 0.00083 0.00000 -0.02003 -0.02004 0.13227 D78 -1.88936 -0.00396 0.00000 -0.05217 -0.05239 -1.94175 D79 2.17515 0.00393 0.00000 0.01709 0.01736 2.19250 D80 -0.15265 -0.00084 0.00000 0.02009 0.02010 -0.13255 D81 1.88894 0.00395 0.00000 0.05224 0.05246 1.94140 D82 -2.17550 -0.00393 0.00000 -0.01702 -0.01729 -2.19279 Item Value Threshold Converged? Maximum Force 0.015485 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190861 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.009785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098802 0.775090 -0.575438 2 6 0 -1.033083 1.362234 0.323907 3 6 0 -1.031413 -1.361897 0.325849 4 6 0 -2.098071 -0.777346 -0.574107 5 1 0 -3.077449 1.134229 -0.217953 6 1 0 -2.001527 1.167527 -1.598779 7 1 0 -3.076218 -1.136820 -0.215611 8 1 0 -2.000786 -1.171413 -1.596817 9 6 0 -0.657092 0.705879 1.485126 10 1 0 -0.180487 1.250538 2.296198 11 6 0 -0.656306 -0.703397 1.486196 12 1 0 -0.179169 -1.246310 2.298117 13 1 0 -0.879308 -2.436850 0.242766 14 1 0 -0.881931 2.437168 0.238988 15 6 0 0.672419 -0.694065 -0.963731 16 1 0 0.320008 -1.381032 -1.715949 17 6 0 0.672410 0.693234 -0.964631 18 1 0 0.319737 1.379451 -1.717379 19 8 0 1.789070 1.151040 -0.264807 20 8 0 1.789508 -1.150882 -0.263794 21 6 0 2.441790 0.000414 0.278458 22 1 0 2.338857 0.000932 1.370445 23 1 0 3.493579 0.000462 -0.038049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513049 0.000000 3 C 2.553106 2.724133 0.000000 4 C 1.552436 2.553122 1.513070 0.000000 5 H 1.102056 2.127212 3.273016 2.177188 0.000000 6 H 1.100316 2.161600 3.323146 2.200409 1.750828 7 H 2.177205 3.272729 2.127221 1.102050 2.271051 8 H 2.200385 3.323402 2.161623 1.100313 2.894211 9 C 2.515799 1.385858 2.399946 2.918359 2.990333 10 H 3.486012 2.151587 3.381001 4.003510 3.837561 11 C 2.918399 2.399939 1.385905 2.515751 3.484670 12 H 4.003545 3.381003 2.151633 3.485941 4.516371 13 H 3.531739 3.803061 1.088835 2.215089 4.218613 14 H 2.215077 1.088825 3.802997 3.531744 2.593596 15 C 3.160515 2.965656 2.238762 2.798992 4.237966 16 H 3.435152 3.676599 2.448600 2.741413 4.484779 17 C 2.799605 2.239776 2.965116 3.160803 3.848824 18 H 2.742009 2.448932 3.676326 3.435788 3.721463 19 O 3.918339 2.890629 3.823461 4.350196 4.866774 20 O 4.350338 3.824679 2.889602 3.917792 5.376905 21 C 4.684681 3.732474 3.731122 4.684241 5.656320 22 H 4.906995 3.783961 3.782487 4.906458 5.757060 23 H 5.671292 4.740897 4.739619 5.670881 6.670547 6 7 8 9 10 6 H 0.000000 7 H 2.894500 0.000000 8 H 2.338940 1.750852 0.000000 9 C 3.395747 3.484282 3.850729 0.000000 10 H 4.300456 4.515963 4.933042 1.087034 0.000000 11 C 3.850590 2.989979 3.395826 1.409276 2.168033 12 H 4.932889 3.837149 4.300513 2.168042 2.496849 13 H 4.200261 2.593569 2.498622 3.386678 4.278056 14 H 2.498574 4.218406 4.200461 2.144942 2.476334 15 C 3.319457 3.848116 2.788312 3.118388 3.890510 16 H 3.449406 3.720888 2.333285 3.944212 4.824208 17 C 2.788733 4.238201 3.320022 2.787301 3.416289 18 H 2.333933 4.485470 3.450546 3.415250 4.046683 19 O 4.018504 5.376594 4.640156 3.040418 3.232307 20 O 4.639951 4.865985 4.017922 3.534421 4.025079 21 C 4.962785 5.655601 4.962491 3.399529 3.537008 22 H 5.386665 5.756136 5.386236 3.079904 2.960681 23 H 5.830446 6.669871 5.830188 4.477247 4.528814 11 12 13 14 15 11 C 0.000000 12 H 1.087029 0.000000 13 H 2.144926 2.476297 0.000000 14 H 3.386677 4.278072 4.874020 0.000000 15 C 2.787066 3.416114 2.626935 3.696912 0.000000 16 H 3.415569 4.047229 2.527781 4.454783 1.077937 17 C 3.118111 3.890058 3.696358 2.627923 1.387300 18 H 3.943831 4.823665 4.454664 2.527874 2.234242 19 O 3.533385 4.023660 4.500092 3.007022 2.267117 20 O 3.040512 3.232365 3.005477 4.501498 1.395164 21 C 3.398849 3.535926 4.119614 4.121462 2.270685 22 H 3.079039 2.959163 4.191781 4.193914 2.951002 23 H 4.476637 4.527824 5.014128 5.015912 3.049295 16 17 18 19 20 16 H 0.000000 17 C 2.234110 0.000000 18 H 2.760483 1.077914 0.000000 19 O 3.267315 1.395088 2.078719 0.000000 20 O 2.078738 2.267123 3.267372 2.301923 0.000000 21 C 3.223044 2.270678 3.223076 1.430078 1.430032 22 H 3.938452 2.951086 3.938504 2.073418 2.073451 23 H 3.846482 3.049177 3.846430 2.068961 2.068916 21 22 23 21 C 0.000000 22 H 1.096827 0.000000 23 H 1.098379 1.821328 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 2.082516 -0.775226 -0.636035 2 6 0 1.043056 -1.362243 0.293617 3 6 0 1.041541 1.361889 0.295340 4 6 0 2.081879 0.777209 -0.634835 5 1 0 3.071017 -1.134370 -0.306783 6 1 0 1.955863 -1.167758 -1.656121 7 1 0 3.069936 1.136681 -0.304627 8 1 0 1.955263 1.171182 -1.654366 9 6 0 0.700609 -0.705761 1.465096 10 1 0 0.247487 -1.250324 2.289580 11 6 0 0.699905 0.703514 1.466050 12 1 0 0.246314 1.246524 2.291294 13 1 0 0.887150 2.436839 0.216558 14 1 0 0.889488 -2.437179 0.213180 15 6 0 -0.698665 0.693999 -0.944686 16 1 0 -0.367988 1.380879 -1.706786 17 6 0 -0.698732 -0.693301 -0.945451 18 1 0 -0.367858 -1.379603 -1.707954 19 8 0 -1.794839 -1.150996 -0.213786 20 8 0 -1.795165 1.150927 -0.212984 21 6 0 -2.431639 -0.000292 0.347898 22 1 0 -2.297372 -0.000710 1.436476 23 1 0 -3.492087 -0.000330 0.061742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376403 1.0404559 0.9659809 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9175079416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000049 -0.013857 0.000016 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120526 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004720975 0.002878953 0.000212317 2 6 0.004620602 -0.000735727 -0.006799848 3 6 0.004603270 0.000725996 -0.006793725 4 6 -0.004721850 -0.002882377 0.000222641 5 1 0.001479941 -0.000607646 -0.001111229 6 1 0.000431223 0.000037644 0.001384370 7 1 0.001478927 0.000608422 -0.001111505 8 1 0.000428517 -0.000035756 0.001384570 9 6 -0.002924936 -0.004701176 0.004934602 10 1 0.000905551 0.000057237 -0.000293373 11 6 -0.002935807 0.004701258 0.004926677 12 1 0.000909347 -0.000056927 -0.000292584 13 1 -0.000902690 -0.000167403 0.001923176 14 1 -0.000905486 0.000175706 0.001929687 15 6 0.000444844 -0.006627732 0.006957873 16 1 0.000166682 0.002433731 -0.004635965 17 6 0.000429963 0.006635766 0.006951913 18 1 0.000164549 -0.002437482 -0.004640863 19 8 0.001787646 -0.004431501 -0.000190422 20 8 0.001793182 0.004432748 -0.000191904 21 6 -0.005964354 -0.000005467 -0.006586894 22 1 0.002964540 0.000000159 -0.000671516 23 1 0.000467316 0.000001571 0.002492001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957873 RMS 0.003208780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884632 RMS 0.001174898 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10657 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25517 0.25894 0.26145 0.28659 Eigenvalues --- 0.29814 0.29992 0.30415 0.31513 0.31909 Eigenvalues --- 0.32138 0.32741 0.33971 0.35269 0.35275 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41541 0.41744 0.43863 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D72 1 -0.55918 -0.55879 -0.17967 0.17959 -0.14578 D76 R18 D43 D20 D44 1 0.14576 0.12719 -0.11965 0.11961 -0.11607 RFO step: Lambda0=5.896400189D-04 Lambda=-2.37046147D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504858 RMS(Int)= 0.00048769 Iteration 2 RMS(Cart)= 0.00053682 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85925 0.00122 0.00000 0.00300 0.00299 2.86224 R2 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R3 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R4 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R5 2.61889 0.00388 0.00000 -0.00445 -0.00450 2.61439 R6 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R7 4.23256 0.00085 0.00000 0.10984 0.10988 4.34244 R8 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R9 2.61898 0.00388 0.00000 -0.00455 -0.00460 2.61438 R10 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R11 4.23065 0.00086 0.00000 0.11146 0.11149 4.34214 R12 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R13 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R14 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R15 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66663 R16 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R18 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61171 R19 2.63648 -0.00146 0.00000 -0.01146 -0.01147 2.62500 R20 2.03696 0.00163 0.00000 0.00462 0.00462 2.04158 R21 2.63633 -0.00147 0.00000 -0.01130 -0.01132 2.62502 R22 2.70246 -0.00359 0.00000 -0.01194 -0.01190 2.69056 R23 2.70237 -0.00360 0.00000 -0.01185 -0.01181 2.69056 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 A1 1.96840 -0.00044 0.00000 0.00025 0.00017 1.96857 A2 1.88201 0.00060 0.00000 0.00300 0.00303 1.88503 A3 1.93065 -0.00058 0.00000 -0.00579 -0.00577 1.92489 A4 1.90289 0.00004 0.00000 0.00062 0.00065 1.90354 A5 1.93629 0.00054 0.00000 0.00178 0.00178 1.93808 A6 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A7 2.10059 -0.00011 0.00000 0.00304 0.00310 2.10369 A8 2.02031 -0.00020 0.00000 0.00405 0.00408 2.02439 A9 1.64935 0.00032 0.00000 -0.00901 -0.00909 1.64026 A10 2.08892 -0.00032 0.00000 -0.00974 -0.00984 2.07908 A11 1.70520 0.00112 0.00000 0.00263 0.00265 1.70785 A12 1.71561 0.00006 0.00000 0.01325 0.01334 1.72895 A13 2.10044 -0.00011 0.00000 0.00313 0.00319 2.10363 A14 2.02028 -0.00020 0.00000 0.00410 0.00414 2.02442 A15 1.64954 0.00033 0.00000 -0.00914 -0.00922 1.64032 A16 2.08881 -0.00032 0.00000 -0.00964 -0.00974 2.07908 A17 1.70576 0.00112 0.00000 0.00221 0.00224 1.70800 A18 1.71553 0.00006 0.00000 0.01318 0.01326 1.72879 A19 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A20 1.90292 0.00005 0.00000 0.00059 0.00062 1.90354 A21 1.93626 0.00054 0.00000 0.00180 0.00180 1.93806 A22 1.88200 0.00060 0.00000 0.00299 0.00301 1.88501 A23 1.93066 -0.00058 0.00000 -0.00577 -0.00574 1.92492 A24 1.83797 -0.00014 0.00000 0.00027 0.00026 1.83823 A25 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A26 2.06507 -0.00011 0.00000 0.00315 0.00309 2.06816 A27 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09118 A28 2.06503 -0.00011 0.00000 0.00320 0.00314 2.06817 A29 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A30 2.09469 0.00005 0.00000 -0.00334 -0.00353 2.09117 A31 1.53383 0.00095 0.00000 0.01011 0.00975 1.54358 A32 1.87410 -0.00034 0.00000 -0.00539 -0.00532 1.86878 A33 1.79539 0.00236 0.00000 0.01203 0.01203 1.80742 A34 2.26119 -0.00151 0.00000 -0.03777 -0.03773 2.22346 A35 1.98580 0.00117 0.00000 0.02803 0.02797 2.01377 A36 1.90473 -0.00104 0.00000 0.00233 0.00220 1.90692 A37 1.87373 -0.00033 0.00000 -0.00505 -0.00497 1.86876 A38 1.53325 0.00095 0.00000 0.01058 0.01023 1.54348 A39 1.79557 0.00236 0.00000 0.01207 0.01207 1.80763 A40 2.26149 -0.00151 0.00000 -0.03807 -0.03803 2.22346 A41 1.90480 -0.00104 0.00000 0.00223 0.00209 1.90689 A42 1.98590 0.00117 0.00000 0.02794 0.02787 2.01377 A43 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A44 1.86695 0.00056 0.00000 -0.00231 -0.00277 1.86419 A45 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91240 0.00062 0.00000 0.00447 0.00451 1.91691 A47 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A48 1.91250 0.00062 0.00000 0.00438 0.00442 1.91692 A49 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -0.56925 -0.00117 0.00000 0.01207 0.01204 -0.55721 D2 2.97562 0.00053 0.00000 0.02128 0.02127 2.99690 D3 1.20480 0.00033 0.00000 0.01024 0.01018 1.21499 D4 1.53271 -0.00098 0.00000 0.01502 0.01502 1.54773 D5 -1.20560 0.00072 0.00000 0.02424 0.02425 -1.18135 D6 -2.97642 0.00052 0.00000 0.01319 0.01316 -2.96326 D7 -2.74923 -0.00111 0.00000 0.01402 0.01402 -2.73521 D8 0.79565 0.00059 0.00000 0.02323 0.02325 0.81890 D9 -0.97517 0.00039 0.00000 0.01219 0.01216 -0.96301 D10 -0.00039 0.00000 0.00000 0.00011 0.00011 -0.00029 D11 2.08954 0.00050 0.00000 0.00444 0.00445 2.09399 D12 -2.17725 0.00067 0.00000 0.00613 0.00615 -2.17110 D13 -2.09035 -0.00050 0.00000 -0.00425 -0.00426 -2.09460 D14 -0.00041 0.00000 0.00000 0.00009 0.00009 -0.00032 D15 2.01598 0.00017 0.00000 0.00177 0.00179 2.01777 D16 2.17650 -0.00067 0.00000 -0.00598 -0.00600 2.17050 D17 -2.01675 -0.00017 0.00000 -0.00165 -0.00166 -2.01841 D18 -0.00035 0.00000 0.00000 0.00004 0.00004 -0.00032 D19 -2.76092 0.00062 0.00000 -0.04223 -0.04224 -2.80317 D20 0.60001 0.00134 0.00000 -0.01176 -0.01175 0.58826 D21 -0.03834 -0.00112 0.00000 -0.04851 -0.04846 -0.08680 D22 -2.96060 -0.00040 0.00000 -0.01803 -0.01796 -2.97856 D23 1.77967 -0.00043 0.00000 -0.03392 -0.03386 1.74581 D24 -1.14259 0.00029 0.00000 -0.00345 -0.00337 -1.14595 D25 -1.12407 -0.00043 0.00000 -0.00465 -0.00466 -1.12873 D26 1.16249 -0.00176 0.00000 -0.04250 -0.04255 1.11995 D27 -3.13249 -0.00020 0.00000 -0.01059 -0.01046 3.14023 D28 0.99613 -0.00028 0.00000 -0.00294 -0.00290 0.99322 D29 -3.00050 -0.00161 0.00000 -0.04079 -0.04079 -3.04129 D30 -1.01229 -0.00004 0.00000 -0.00888 -0.00871 -1.02100 D31 3.11936 -0.00031 0.00000 -0.00911 -0.00909 3.11027 D32 -0.87726 -0.00164 0.00000 -0.04696 -0.04697 -0.92424 D33 1.11094 -0.00007 0.00000 -0.01505 -0.01489 1.09605 D34 0.56994 0.00117 0.00000 -0.01233 -0.01230 0.55764 D35 -1.53202 0.00098 0.00000 -0.01525 -0.01525 -1.54727 D36 2.74986 0.00111 0.00000 -0.01421 -0.01421 2.73564 D37 -2.97569 -0.00053 0.00000 -0.02085 -0.02084 -2.99653 D38 1.20553 -0.00072 0.00000 -0.02378 -0.02379 1.18174 D39 -0.79578 -0.00059 0.00000 -0.02274 -0.02275 -0.81853 D40 -1.20486 -0.00032 0.00000 -0.00995 -0.00990 -1.21475 D41 2.97636 -0.00051 0.00000 -0.01288 -0.01284 2.96352 D42 0.97505 -0.00039 0.00000 -0.01183 -0.01181 0.96325 D43 -0.60043 -0.00134 0.00000 0.01213 0.01212 -0.58832 D44 2.76056 -0.00062 0.00000 0.04251 0.04252 2.80309 D45 2.96093 0.00040 0.00000 0.01769 0.01762 2.97855 D46 0.03875 0.00111 0.00000 0.04808 0.04803 0.08678 D47 1.14270 -0.00029 0.00000 0.00343 0.00335 1.14604 D48 -1.77949 0.00043 0.00000 0.03382 0.03375 -1.74574 D49 -1.16155 0.00176 0.00000 0.04203 0.04207 -1.11947 D50 1.12500 0.00043 0.00000 0.00423 0.00424 1.12925 D51 3.13341 0.00019 0.00000 0.01013 0.01001 -3.13977 D52 3.00146 0.00160 0.00000 0.04033 0.04032 3.04178 D53 -0.99518 0.00027 0.00000 0.00253 0.00249 -0.99268 D54 1.01323 0.00004 0.00000 0.00843 0.00826 1.02149 D55 0.87821 0.00164 0.00000 0.04651 0.04652 0.92474 D56 -3.11842 0.00030 0.00000 0.00871 0.00869 -3.10973 D57 -1.11002 0.00007 0.00000 0.01461 0.01445 -1.09556 D58 0.00015 0.00000 0.00000 -0.00021 -0.00021 -0.00006 D59 2.92333 -0.00073 0.00000 -0.03078 -0.03084 2.89249 D60 -2.92310 0.00073 0.00000 0.03044 0.03050 -2.89259 D61 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D62 -0.00053 0.00000 0.00000 0.00023 0.00023 -0.00030 D63 -1.78015 -0.00026 0.00000 0.00897 0.00893 -1.77122 D64 1.93385 0.00208 0.00000 0.01276 0.01272 1.94658 D65 1.78008 0.00026 0.00000 -0.00936 -0.00931 1.77077 D66 0.00046 0.00000 0.00000 -0.00062 -0.00061 -0.00015 D67 -2.56872 0.00234 0.00000 0.00316 0.00318 -2.56554 D68 -1.93486 -0.00208 0.00000 -0.01213 -0.01209 -1.94696 D69 2.56870 -0.00234 0.00000 -0.00339 -0.00339 2.56531 D70 -0.00048 0.00000 0.00000 0.00040 0.00040 -0.00008 D71 -1.90276 -0.00032 0.00000 -0.03284 -0.03281 -1.93557 D72 2.75036 -0.00276 0.00000 -0.05681 -0.05706 2.69331 D73 0.08341 0.00001 0.00000 -0.03223 -0.03212 0.05129 D74 1.90322 0.00032 0.00000 0.03257 0.03254 1.93576 D75 -0.08265 -0.00001 0.00000 0.03159 0.03149 -0.05117 D76 -2.75045 0.00276 0.00000 0.05705 0.05733 -2.69312 D77 0.13227 0.00015 0.00000 -0.05032 -0.05032 0.08195 D78 -1.94175 -0.00147 0.00000 -0.06270 -0.06268 -2.00443 D79 2.19250 0.00124 0.00000 -0.02862 -0.02858 2.16392 D80 -0.13255 -0.00015 0.00000 0.05056 0.05055 -0.08200 D81 1.94140 0.00147 0.00000 0.06299 0.06298 2.00438 D82 -2.19279 -0.00124 0.00000 0.02886 0.02882 -2.16397 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217468 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.754571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110642 0.777805 -0.578913 2 6 0 -1.066162 1.365661 0.347152 3 6 0 -1.065053 -1.365606 0.349258 4 6 0 -2.110161 -0.780041 -0.577542 5 1 0 -3.095937 1.136677 -0.250881 6 1 0 -1.982375 1.171321 -1.596228 7 1 0 -3.095130 -1.138942 -0.248557 8 1 0 -1.981970 -1.175252 -1.594204 9 6 0 -0.706252 0.706626 1.509110 10 1 0 -0.213863 1.248145 2.313393 11 6 0 -0.705642 -0.704491 1.510182 12 1 0 -0.212748 -1.244352 2.315272 13 1 0 -0.922403 -2.443248 0.287306 14 1 0 -0.924446 2.443332 0.283564 15 6 0 0.701621 -0.691422 -0.956135 16 1 0 0.339364 -1.348081 -1.733787 17 6 0 0.701326 0.690636 -0.956981 18 1 0 0.338906 1.346188 -1.735493 19 8 0 1.813102 1.149427 -0.261956 20 8 0 1.813630 -1.148930 -0.260649 21 6 0 2.486607 0.000691 0.241980 22 1 0 2.453936 0.001313 1.338701 23 1 0 3.530025 0.000729 -0.105586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514632 0.000000 3 C 2.559095 2.731268 0.000000 4 C 1.557847 2.559107 1.514627 0.000000 5 H 1.098727 2.128394 3.278121 2.179970 0.000000 6 H 1.098288 2.157299 3.326018 2.204964 1.746762 7 H 2.179970 3.277898 2.128373 1.098729 2.275621 8 H 2.204950 3.326231 2.157317 1.098284 2.896628 9 C 2.517383 1.383477 2.401695 2.921516 2.998851 10 H 3.490620 2.146236 3.378468 4.008365 3.859310 11 C 2.921565 2.401695 1.383472 2.517334 3.493530 12 H 4.008419 3.378458 2.146238 3.490577 4.535109 13 H 3.540823 3.812091 1.088807 2.219231 4.222530 14 H 2.219214 1.088808 3.812099 3.540842 2.590049 15 C 3.195270 3.009188 2.297762 2.838539 4.273263 16 H 3.443204 3.697324 2.512323 2.767624 4.491584 17 C 2.838609 2.297920 3.009067 3.195516 3.888025 18 H 2.767855 2.512371 3.697447 3.443782 3.747815 19 O 3.954027 2.950920 3.870755 4.383427 4.909067 20 O 4.383322 3.871149 2.950551 3.953812 5.415528 21 C 4.734181 3.807411 3.806910 4.734072 5.718232 22 H 5.011542 3.903294 3.902659 5.011335 5.883614 23 H 5.713581 4.815906 4.815443 5.713496 6.724200 6 7 8 9 10 6 H 0.000000 7 H 2.896853 0.000000 8 H 2.346575 1.746770 0.000000 9 C 3.389330 3.493173 3.847010 0.000000 10 H 4.291698 4.534697 4.926294 1.087456 0.000000 11 C 3.846882 2.998594 3.389372 1.411118 2.167898 12 H 4.926143 3.859074 4.291727 2.167893 2.492498 13 H 4.211455 2.590194 2.504112 3.385444 4.270063 14 H 2.504165 4.222288 4.211713 2.136755 2.460409 15 C 3.329169 3.887963 2.800516 3.164504 3.910224 16 H 3.428817 3.747718 2.331941 3.978884 4.840054 17 C 2.800347 4.273441 3.329816 2.839567 3.441473 18 H 2.332020 4.492155 3.429882 3.468263 4.087622 19 O 4.023233 5.415492 4.645599 3.111253 3.278835 20 O 4.645104 4.908785 4.023139 3.595128 4.059852 21 C 4.972040 5.717970 4.972183 3.506896 3.624836 22 H 5.446428 5.883171 5.446421 3.242421 3.101898 23 H 5.829138 6.723985 5.829323 4.588200 4.628629 11 12 13 14 15 11 C 0.000000 12 H 1.087458 0.000000 13 H 2.136747 2.460408 0.000000 14 H 3.385448 4.270055 4.886582 0.000000 15 C 2.839592 3.441498 2.693045 3.742678 0.000000 16 H 3.468368 4.087843 2.622263 4.476800 1.080358 17 C 3.164306 3.909904 3.742456 2.693331 1.382059 18 H 3.978790 4.839826 4.476879 2.622284 2.211519 19 O 3.594656 4.059107 4.548845 3.076678 2.259646 20 O 3.111286 3.278824 3.075937 4.549459 1.389092 21 C 3.506576 3.624250 4.194787 4.195654 2.258467 22 H 3.241990 3.101061 4.298950 4.300028 2.969303 23 H 4.587910 4.628081 5.094262 5.095102 3.033542 16 17 18 19 20 16 H 0.000000 17 C 2.211518 0.000000 18 H 2.694270 1.080360 0.000000 19 O 3.252036 1.389098 2.093628 0.000000 20 O 2.093622 2.259668 3.252013 2.298357 0.000000 21 C 3.214575 2.258486 3.214558 1.423783 1.423784 22 H 3.966417 2.969337 3.966448 2.071458 2.071466 23 H 3.827616 3.033543 3.827545 2.071662 2.071659 21 22 23 21 C 0.000000 22 H 1.097208 0.000000 23 H 1.099783 1.801092 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 2.082583 -0.778533 -0.676519 2 6 0 1.080017 -1.365698 0.295185 3 6 0 1.079511 1.365570 0.295920 4 6 0 2.082453 0.779314 -0.675936 5 1 0 3.081368 -1.137444 -0.392244 6 1 0 1.909329 -1.172542 -1.686953 7 1 0 3.081089 1.138177 -0.391068 8 1 0 1.909452 1.174033 -1.686131 9 6 0 0.772026 -0.705995 1.471596 10 1 0 0.315627 -1.247000 2.297171 11 6 0 0.771727 0.705123 1.471961 12 1 0 0.315061 1.245498 2.297803 13 1 0 0.934459 2.443210 0.239785 14 1 0 0.935424 -2.443372 0.238493 15 6 0 -0.743350 0.691090 -0.929628 16 1 0 -0.415754 1.347276 -1.722895 17 6 0 -0.743350 -0.690969 -0.929768 18 1 0 -0.415874 -1.346994 -1.723222 19 8 0 -1.823350 -1.149172 -0.185965 20 8 0 -1.823392 1.149185 -0.185830 21 6 0 -2.473671 -0.000038 0.346698 22 1 0 -2.392477 -0.000108 1.440897 23 1 0 -3.531453 -0.000035 0.045668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282149 1.0116606 0.9431933 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1571991916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000210 -0.008544 0.000066 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149367 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498047 0.000110648 0.000201173 2 6 0.000534901 -0.000007088 -0.000928576 3 6 0.000534098 0.000001120 -0.000936860 4 6 -0.000504943 -0.000108609 0.000203306 5 1 -0.000050204 0.000021873 -0.000074537 6 1 0.000090263 -0.000019693 0.000022712 7 1 -0.000049915 -0.000021400 -0.000075309 8 1 0.000090815 0.000018918 0.000022531 9 6 -0.000394953 -0.000457296 0.000589803 10 1 -0.000030934 -0.000000674 0.000052893 11 6 -0.000392440 0.000460177 0.000598563 12 1 -0.000031387 0.000000502 0.000052614 13 1 -0.000221469 -0.000046520 0.000261166 14 1 -0.000218230 0.000045974 0.000260403 15 6 -0.000670714 -0.001224424 0.000495347 16 1 0.000241349 0.000254615 -0.000525989 17 6 -0.000660812 0.001226842 0.000481707 18 1 0.000238679 -0.000255274 -0.000522645 19 8 0.000616364 -0.000155624 0.000093800 20 8 0.000630457 0.000158916 0.000094711 21 6 0.000492213 -0.000002611 0.000082264 22 1 0.000191525 -0.000000169 -0.000208436 23 1 0.000063383 -0.000000204 -0.000240639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226842 RMS 0.000399930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851036 RMS 0.000235585 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09515 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19023 Eigenvalues --- 0.23549 0.25512 0.25893 0.26126 0.28658 Eigenvalues --- 0.29807 0.29980 0.30415 0.31513 0.31907 Eigenvalues --- 0.32086 0.32739 0.33968 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41536 0.41738 0.43848 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D76 1 0.56207 0.56201 0.17471 -0.17459 -0.15441 D72 R18 D20 D43 D34 1 0.15431 -0.12449 -0.11766 0.11762 -0.11195 RFO step: Lambda0=7.279602055D-06 Lambda=-1.89406821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396693 RMS(Int)= 0.00047517 Iteration 2 RMS(Cart)= 0.00056957 RMS(Int)= 0.00011890 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00018 0.00000 0.00061 0.00064 2.86287 R2 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R3 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R4 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R5 2.61439 0.00050 0.00000 -0.00041 -0.00043 2.61396 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R7 4.34244 0.00050 0.00000 0.02194 0.02193 4.36437 R8 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R9 2.61438 0.00051 0.00000 -0.00031 -0.00034 2.61405 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R11 4.34214 0.00051 0.00000 0.02070 0.02069 4.36283 R12 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R14 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R16 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R17 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R18 2.61171 0.00085 0.00000 0.00048 0.00048 2.61219 R19 2.62500 0.00072 0.00000 0.00084 0.00084 2.62585 R20 2.04158 0.00014 0.00000 0.00086 0.00086 2.04245 R21 2.62502 0.00071 0.00000 0.00066 0.00067 2.62568 R22 2.69056 0.00008 0.00000 0.00003 0.00001 2.69057 R23 2.69056 0.00007 0.00000 -0.00007 -0.00008 2.69048 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 A1 1.96857 0.00000 0.00000 0.00043 0.00041 1.96898 A2 1.88503 0.00006 0.00000 0.00083 0.00084 1.88587 A3 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A4 1.90354 -0.00002 0.00000 0.00126 0.00125 1.90479 A5 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93704 A6 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83817 A7 2.10369 -0.00012 0.00000 0.00029 0.00028 2.10397 A8 2.02439 0.00000 0.00000 -0.00020 -0.00017 2.02422 A9 1.64026 -0.00002 0.00000 -0.00114 -0.00118 1.63908 A10 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A11 1.70785 0.00034 0.00000 -0.00035 -0.00032 1.70753 A12 1.72895 -0.00002 0.00000 0.00564 0.00565 1.73460 A13 2.10363 -0.00013 0.00000 0.00017 0.00016 2.10379 A14 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A15 1.64032 -0.00002 0.00000 -0.00087 -0.00091 1.63941 A16 2.07908 -0.00001 0.00000 -0.00178 -0.00181 2.07726 A17 1.70800 0.00034 0.00000 -0.00014 -0.00011 1.70789 A18 1.72879 -0.00001 0.00000 0.00571 0.00572 1.73452 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96897 A20 1.90354 -0.00002 0.00000 0.00128 0.00127 1.90482 A21 1.93806 0.00002 0.00000 -0.00106 -0.00105 1.93701 A22 1.88501 0.00007 0.00000 0.00081 0.00081 1.88582 A23 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A24 1.83823 0.00000 0.00000 -0.00001 -0.00001 1.83822 A25 2.09643 0.00003 0.00000 0.00033 0.00032 2.09675 A26 2.06816 0.00000 0.00000 0.00070 0.00072 2.06888 A27 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09069 A28 2.06817 -0.00001 0.00000 0.00060 0.00062 2.06879 A29 2.09643 0.00003 0.00000 0.00037 0.00036 2.09679 A30 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A31 1.54358 -0.00001 0.00000 0.00386 0.00382 1.54740 A32 1.86878 -0.00012 0.00000 -0.00098 -0.00097 1.86781 A33 1.80742 0.00079 0.00000 0.00162 0.00174 1.80916 A34 2.22346 -0.00006 0.00000 -0.00614 -0.00608 2.21738 A35 2.01377 0.00004 0.00000 0.00351 0.00361 2.01739 A36 1.90692 -0.00029 0.00000 0.00022 0.00001 1.90693 A37 1.86876 -0.00012 0.00000 -0.00133 -0.00133 1.86743 A38 1.54348 -0.00001 0.00000 0.00343 0.00340 1.54688 A39 1.80763 0.00078 0.00000 0.00144 0.00157 1.80920 A40 2.22346 -0.00006 0.00000 -0.00587 -0.00581 2.21765 A41 1.90689 -0.00029 0.00000 0.00036 0.00015 1.90704 A42 2.01377 0.00004 0.00000 0.00365 0.00375 2.01752 A43 1.86420 0.00037 0.00000 0.00222 0.00140 1.86560 A44 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91691 0.00009 0.00000 -0.00184 -0.00168 1.91523 A47 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A48 1.91692 0.00009 0.00000 -0.00176 -0.00160 1.91532 A49 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91552 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.55721 -0.00022 0.00000 0.00279 0.00280 -0.55441 D2 2.99690 0.00011 0.00000 0.00747 0.00748 3.00437 D3 1.21499 0.00014 0.00000 0.00173 0.00175 1.21673 D4 1.54773 -0.00020 0.00000 0.00520 0.00520 1.55292 D5 -1.18135 0.00013 0.00000 0.00987 0.00987 -1.17148 D6 -2.96326 0.00016 0.00000 0.00414 0.00415 -2.95912 D7 -2.73521 -0.00020 0.00000 0.00489 0.00489 -2.73032 D8 0.81890 0.00014 0.00000 0.00957 0.00957 0.82847 D9 -0.96301 0.00016 0.00000 0.00384 0.00384 -0.95917 D10 -0.00029 0.00000 0.00000 -0.00029 -0.00029 -0.00058 D11 2.09399 0.00007 0.00000 0.00187 0.00187 2.09586 D12 -2.17110 0.00007 0.00000 0.00201 0.00201 -2.16909 D13 -2.09460 -0.00007 0.00000 -0.00248 -0.00247 -2.09707 D14 -0.00032 0.00000 0.00000 -0.00031 -0.00031 -0.00064 D15 2.01777 0.00000 0.00000 -0.00017 -0.00017 2.01760 D16 2.17050 -0.00007 0.00000 -0.00257 -0.00256 2.16793 D17 -2.01841 0.00000 0.00000 -0.00040 -0.00040 -2.01881 D18 -0.00032 0.00000 0.00000 -0.00026 -0.00026 -0.00058 D19 -2.80317 0.00020 0.00000 -0.00035 -0.00036 -2.80353 D20 0.58826 0.00023 0.00000 -0.00277 -0.00276 0.58549 D21 -0.08680 -0.00014 0.00000 -0.00479 -0.00479 -0.09159 D22 -2.97856 -0.00011 0.00000 -0.00721 -0.00719 -2.98575 D23 1.74581 0.00005 0.00000 0.00115 0.00117 1.74697 D24 -1.14595 0.00008 0.00000 -0.00127 -0.00123 -1.14719 D25 -1.12873 -0.00003 0.00000 -0.00023 -0.00026 -1.12899 D26 1.11995 -0.00012 0.00000 -0.00551 -0.00548 1.11447 D27 3.14023 -0.00001 0.00000 -0.00075 -0.00059 3.13964 D28 0.99322 -0.00011 0.00000 -0.00023 -0.00027 0.99296 D29 -3.04129 -0.00020 0.00000 -0.00550 -0.00549 -3.04677 D30 -1.02100 -0.00009 0.00000 -0.00074 -0.00060 -1.02160 D31 3.11027 -0.00003 0.00000 -0.00068 -0.00074 3.10954 D32 -0.92424 -0.00012 0.00000 -0.00596 -0.00596 -0.93019 D33 1.09605 -0.00001 0.00000 -0.00120 -0.00107 1.09498 D34 0.55764 0.00022 0.00000 -0.00225 -0.00226 0.55538 D35 -1.54727 0.00020 0.00000 -0.00467 -0.00467 -1.55194 D36 2.73564 0.00020 0.00000 -0.00438 -0.00438 2.73126 D37 -2.99653 -0.00011 0.00000 -0.00753 -0.00754 -3.00407 D38 1.18174 -0.00013 0.00000 -0.00995 -0.00995 1.17180 D39 -0.81853 -0.00014 0.00000 -0.00966 -0.00966 -0.82819 D40 -1.21475 -0.00014 0.00000 -0.00159 -0.00160 -1.21635 D41 2.96352 -0.00016 0.00000 -0.00400 -0.00401 2.95951 D42 0.96325 -0.00016 0.00000 -0.00371 -0.00372 0.95953 D43 -0.58832 -0.00023 0.00000 0.00240 0.00239 -0.58592 D44 2.80309 -0.00020 0.00000 0.00012 0.00013 2.80322 D45 2.97855 0.00011 0.00000 0.00747 0.00745 2.98600 D46 0.08678 0.00014 0.00000 0.00519 0.00519 0.09196 D47 1.14604 -0.00008 0.00000 0.00132 0.00129 1.14733 D48 -1.74574 -0.00005 0.00000 -0.00095 -0.00097 -1.74671 D49 -1.11947 0.00012 0.00000 0.00544 0.00541 -1.11406 D50 1.12925 0.00003 0.00000 0.00011 0.00014 1.12939 D51 -3.13977 0.00001 0.00000 0.00069 0.00054 -3.13923 D52 3.04178 0.00020 0.00000 0.00547 0.00545 3.04723 D53 -0.99268 0.00011 0.00000 0.00014 0.00018 -0.99250 D54 1.02149 0.00009 0.00000 0.00072 0.00058 1.02207 D55 0.92474 0.00012 0.00000 0.00589 0.00589 0.93062 D56 -3.10973 0.00003 0.00000 0.00056 0.00062 -3.10912 D57 -1.09556 0.00001 0.00000 0.00114 0.00102 -1.09454 D58 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00009 D59 2.89249 -0.00002 0.00000 0.00254 0.00252 2.89501 D60 -2.89259 0.00002 0.00000 -0.00238 -0.00236 -2.89496 D61 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D62 -0.00030 0.00000 0.00000 0.00004 0.00004 -0.00027 D63 -1.77122 0.00014 0.00000 -0.00070 -0.00069 -1.77192 D64 1.94658 0.00071 0.00000 0.00121 0.00126 1.94784 D65 1.77077 -0.00013 0.00000 0.00152 0.00151 1.77227 D66 -0.00015 0.00000 0.00000 0.00078 0.00078 0.00062 D67 -2.56554 0.00058 0.00000 0.00270 0.00273 -2.56281 D68 -1.94696 -0.00071 0.00000 -0.00146 -0.00150 -1.94846 D69 2.56531 -0.00058 0.00000 -0.00219 -0.00223 2.56308 D70 -0.00008 0.00000 0.00000 -0.00028 -0.00028 -0.00036 D71 -1.93557 -0.00018 0.00000 -0.04151 -0.04149 -1.97706 D72 2.69331 -0.00058 0.00000 -0.04771 -0.04776 2.64554 D73 0.05129 -0.00006 0.00000 -0.04174 -0.04174 0.00955 D74 1.93576 0.00019 0.00000 0.04152 0.04150 1.97726 D75 -0.05117 0.00006 0.00000 0.04218 0.04218 -0.00898 D76 -2.69312 0.00058 0.00000 0.04719 0.04724 -2.64588 D77 0.08195 -0.00009 0.00000 -0.06724 -0.06723 0.01472 D78 -2.00443 -0.00016 0.00000 -0.06498 -0.06489 -2.06932 D79 2.16392 -0.00022 0.00000 -0.06468 -0.06477 2.09915 D80 -0.08200 0.00009 0.00000 0.06708 0.06707 -0.01493 D81 2.00438 0.00016 0.00000 0.06477 0.06467 2.06905 D82 -2.16397 0.00022 0.00000 0.06452 0.06462 -2.09936 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178970 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.481987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114744 0.778021 -0.583719 2 6 0 -1.079954 1.366614 0.353241 3 6 0 -1.078554 -1.366456 0.355148 4 6 0 -2.114268 -0.780204 -0.582299 5 1 0 -3.103742 1.138217 -0.268284 6 1 0 -1.973489 1.170455 -1.599763 7 1 0 -3.102831 -1.140449 -0.265583 8 1 0 -1.973356 -1.174378 -1.597713 9 6 0 -0.729400 0.706814 1.517353 10 1 0 -0.245314 1.247888 2.326968 11 6 0 -0.728715 -0.704675 1.518403 12 1 0 -0.244087 -1.244091 2.328795 13 1 0 -0.940979 -2.445169 0.299335 14 1 0 -0.943194 2.445341 0.295775 15 6 0 0.708517 -0.691605 -0.941425 16 1 0 0.352315 -1.343384 -1.726604 17 6 0 0.708407 0.690707 -0.942456 18 1 0 0.351687 1.341476 -1.728216 19 8 0 1.815253 1.149761 -0.239084 20 8 0 1.815800 -1.149320 -0.237694 21 6 0 2.517657 0.000637 0.222776 22 1 0 2.548643 0.001356 1.319392 23 1 0 3.540083 0.000631 -0.185342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514968 0.000000 3 C 2.560067 2.733071 0.000000 4 C 1.558226 2.560053 1.514992 0.000000 5 H 1.098798 2.129361 3.280768 2.181285 0.000000 6 H 1.098318 2.156643 3.325433 2.204568 1.746810 7 H 2.181296 3.280296 2.129339 1.098791 2.278667 8 H 2.204549 3.325812 2.156671 1.098314 2.897110 9 C 2.517687 1.383249 2.402306 2.921920 3.002017 10 H 3.491080 2.146233 3.378928 4.008738 3.862378 11 C 2.922051 2.402334 1.383294 2.517620 3.497035 12 H 4.008869 3.378945 2.146297 3.491022 4.538484 13 H 3.542099 3.814696 1.088882 2.219458 4.223789 14 H 2.219459 1.088880 3.814662 3.542114 2.587412 15 C 3.202898 3.018452 2.308711 2.846916 4.281902 16 H 3.448613 3.704219 2.526185 2.776803 4.497707 17 C 2.847191 2.309527 3.018100 3.203246 3.897082 18 H 2.776804 2.526399 3.703902 3.448997 3.756688 19 O 3.962556 2.963123 3.880539 4.391321 4.919095 20 O 4.391304 3.881303 2.962414 3.962377 5.425463 21 C 4.765910 3.850417 3.849571 4.765772 5.756331 22 H 5.096295 3.995509 3.994651 5.096077 5.980186 23 H 5.721898 4.847754 4.846944 5.721797 6.741023 6 7 8 9 10 6 H 0.000000 7 H 2.897537 0.000000 8 H 2.344833 1.746835 0.000000 9 C 3.388086 3.496343 3.845769 0.000000 10 H 4.290897 4.537717 4.925101 1.087464 0.000000 11 C 3.845586 3.001488 3.388204 1.411490 2.167939 12 H 4.924879 3.861859 4.291002 2.167948 2.491981 13 H 4.212527 2.587476 2.505894 3.385754 4.270119 14 H 2.505974 4.223393 4.212944 2.135518 2.458999 15 C 3.330740 3.896741 2.802896 3.173132 3.918395 16 H 3.427075 3.756833 2.335363 3.987064 4.848020 17 C 2.802637 4.282151 3.331629 2.849247 3.450966 18 H 2.334993 4.498104 3.428174 3.479261 4.099961 19 O 4.025723 5.425248 4.647693 3.123545 3.292444 20 O 4.647074 4.918718 4.025914 3.606032 4.070907 21 C 4.986032 5.755906 4.986385 3.566230 3.690158 22 H 5.507989 5.979550 5.508205 3.358932 3.221063 23 H 5.811072 6.740683 5.811493 4.650414 4.711325 11 12 13 14 15 11 C 0.000000 12 H 1.087460 0.000000 13 H 2.135533 2.459055 0.000000 14 H 3.385768 4.270110 4.890512 0.000000 15 C 2.848958 3.450657 2.708377 3.754896 0.000000 16 H 3.479461 4.100222 2.644044 4.485845 1.080834 17 C 3.173049 3.918134 3.754496 2.709196 1.382312 18 H 3.986796 4.847622 4.485602 2.644196 2.209024 19 O 3.605478 4.070063 4.561823 3.094129 2.260260 20 O 3.123483 3.292261 3.093130 4.562699 1.389538 21 C 3.565817 3.689431 4.236743 4.237853 2.259989 22 H 3.358447 3.220152 4.382175 4.383353 2.996256 23 H 4.650037 4.710644 5.128037 5.129119 3.011415 16 17 18 19 20 16 H 0.000000 17 C 2.208895 0.000000 18 H 2.684861 1.080818 0.000000 19 O 3.250950 1.389450 2.096734 0.000000 20 O 2.096736 2.260245 3.251053 2.299081 0.000000 21 C 3.208610 2.259944 3.208682 1.423787 1.423740 22 H 3.988769 2.996270 3.988790 2.070155 2.070176 23 H 3.787312 3.011282 3.787373 2.073264 2.073229 21 22 23 21 C 0.000000 22 H 1.097054 0.000000 23 H 1.100870 1.801993 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 2.083370 -0.778613 -0.690220 2 6 0 1.092457 -1.366613 0.293383 3 6 0 1.091506 1.366457 0.294067 4 6 0 2.083164 0.779613 -0.689513 5 1 0 3.085717 -1.138814 -0.420199 6 1 0 1.895721 -1.171497 -1.698552 7 1 0 3.085230 1.139853 -0.418531 8 1 0 1.895990 1.173337 -1.697601 9 6 0 0.795623 -0.706220 1.472004 10 1 0 0.349017 -1.246844 2.303176 11 6 0 0.795172 0.705270 1.472421 12 1 0 0.348203 1.245136 2.303886 13 1 0 0.951663 2.445165 0.244100 14 1 0 0.953070 -2.445346 0.242742 15 6 0 -0.753108 0.691278 -0.919062 16 1 0 -0.433120 1.342639 -1.720024 17 6 0 -0.753227 -0.691034 -0.919447 18 1 0 -0.432920 -1.342222 -1.720399 19 8 0 -1.826791 -1.149592 -0.165951 20 8 0 -1.826971 1.149489 -0.165618 21 6 0 -2.507175 -0.000147 0.327023 22 1 0 -2.487952 -0.000353 1.423909 23 1 0 -3.547205 -0.000174 -0.033885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294270 1.0021261 0.9342744 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8475344729 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 -0.002197 -0.000025 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277070 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064834 -0.000080045 -0.000035521 2 6 -0.000048051 0.000025490 0.000082100 3 6 -0.000058904 -0.000021405 0.000099147 4 6 0.000073956 0.000079780 -0.000036727 5 1 0.000042476 -0.000015348 0.000016032 6 1 -0.000024531 -0.000015117 0.000009808 7 1 0.000041311 0.000015159 0.000016861 8 1 -0.000024954 0.000015557 0.000009677 9 6 -0.000113257 0.000064198 -0.000091915 10 1 0.000005272 0.000015801 -0.000026776 11 6 -0.000115235 -0.000069656 -0.000106023 12 1 0.000006187 -0.000016084 -0.000026791 13 1 0.000004826 0.000013368 -0.000035913 14 1 0.000000294 -0.000012126 -0.000033093 15 6 0.000107386 0.000199264 -0.000096861 16 1 -0.000051914 -0.000073024 0.000108089 17 6 0.000078030 -0.000199298 -0.000079381 18 1 -0.000045352 0.000071648 0.000101758 19 8 -0.000047354 -0.000159688 0.000188199 20 8 -0.000062305 0.000157762 0.000188665 21 6 0.000012229 0.000003750 0.000306027 22 1 0.000162860 -0.000000353 -0.000376492 23 1 -0.000007806 0.000000365 -0.000180870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376492 RMS 0.000099768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371344 RMS 0.000069762 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09514 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19000 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28658 Eigenvalues --- 0.29782 0.29951 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33949 0.35268 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41534 0.41724 0.43838 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D76 1 0.56188 0.56172 0.17448 -0.17437 -0.15278 D72 R18 D20 D43 D34 1 0.15274 -0.12459 -0.11763 0.11761 -0.11191 RFO step: Lambda0=2.253257651D-07 Lambda=-1.56835398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03952675 RMS(Int)= 0.00176652 Iteration 2 RMS(Cart)= 0.00213042 RMS(Int)= 0.00050068 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86287 -0.00005 0.00000 0.00008 0.00020 2.86307 R2 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R3 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07620 R4 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R5 2.61396 -0.00014 0.00000 0.00034 0.00026 2.61422 R6 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R7 4.36437 0.00002 0.00000 -0.00896 -0.00900 4.35538 R8 2.86292 -0.00005 0.00000 -0.00036 -0.00024 2.86268 R9 2.61405 -0.00015 0.00000 -0.00034 -0.00042 2.61363 R10 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R11 4.36283 0.00002 0.00000 0.00287 0.00283 4.36566 R12 2.07641 -0.00004 0.00000 -0.00012 -0.00012 2.07629 R13 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R14 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R15 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R16 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05469 R17 2.04248 -0.00002 0.00000 0.00043 0.00043 2.04291 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62585 0.00005 0.00000 -0.00069 -0.00067 2.62517 R20 2.04245 -0.00002 0.00000 0.00068 0.00068 2.04313 R21 2.62568 0.00005 0.00000 0.00076 0.00081 2.62649 R22 2.69057 -0.00012 0.00000 -0.00313 -0.00320 2.68737 R23 2.69048 -0.00011 0.00000 -0.00231 -0.00242 2.68806 R24 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R25 2.08034 0.00006 0.00000 0.00402 0.00402 2.08437 A1 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A2 1.88587 -0.00002 0.00000 -0.00020 -0.00019 1.88568 A3 1.92354 0.00002 0.00000 -0.00016 -0.00014 1.92340 A4 1.90479 0.00000 0.00000 0.00041 0.00039 1.90519 A5 1.93704 -0.00001 0.00000 -0.00015 -0.00011 1.93693 A6 1.83817 0.00001 0.00000 0.00011 0.00011 1.83828 A7 2.10397 -0.00002 0.00000 -0.00004 -0.00008 2.10390 A8 2.02422 0.00000 0.00000 -0.00109 -0.00095 2.02327 A9 1.63908 -0.00007 0.00000 0.00345 0.00328 1.64236 A10 2.07731 0.00002 0.00000 -0.00027 -0.00038 2.07693 A11 1.70753 0.00006 0.00000 -0.00159 -0.00147 1.70606 A12 1.73460 0.00000 0.00000 0.00160 0.00163 1.73623 A13 2.10379 -0.00002 0.00000 0.00141 0.00137 2.10517 A14 2.02418 0.00000 0.00000 -0.00074 -0.00059 2.02359 A15 1.63941 -0.00007 0.00000 0.00091 0.00074 1.64015 A16 2.07726 0.00002 0.00000 0.00010 -0.00001 2.07726 A17 1.70789 0.00006 0.00000 -0.00435 -0.00422 1.70367 A18 1.73452 0.00000 0.00000 0.00177 0.00180 1.73632 A19 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A20 1.90482 0.00000 0.00000 0.00022 0.00020 1.90502 A21 1.93701 -0.00001 0.00000 0.00003 0.00008 1.93709 A22 1.88582 -0.00003 0.00000 0.00027 0.00029 1.88610 A23 1.92355 0.00002 0.00000 -0.00026 -0.00024 1.92331 A24 1.83822 0.00001 0.00000 -0.00029 -0.00029 1.83793 A25 2.09675 -0.00003 0.00000 0.00056 0.00052 2.09727 A26 2.06888 0.00000 0.00000 -0.00054 -0.00046 2.06842 A27 2.09069 0.00002 0.00000 0.00056 0.00051 2.09120 A28 2.06879 0.00001 0.00000 0.00021 0.00029 2.06908 A29 2.09679 -0.00003 0.00000 0.00023 0.00019 2.09698 A30 2.09071 0.00002 0.00000 0.00039 0.00033 2.09104 A31 1.54740 -0.00014 0.00000 -0.00304 -0.00315 1.54425 A32 1.86781 0.00000 0.00000 -0.00141 -0.00138 1.86643 A33 1.80916 0.00017 0.00000 -0.00690 -0.00637 1.80279 A34 2.21738 0.00009 0.00000 0.00192 0.00216 2.21954 A35 2.01739 -0.00004 0.00000 0.00464 0.00510 2.02249 A36 1.90693 -0.00005 0.00000 -0.00023 -0.00115 1.90578 A37 1.86743 0.00000 0.00000 0.00161 0.00162 1.86905 A38 1.54688 -0.00014 0.00000 0.00105 0.00094 1.54782 A39 1.80920 0.00018 0.00000 -0.00674 -0.00620 1.80300 A40 2.21765 0.00008 0.00000 -0.00022 0.00002 2.21767 A41 1.90704 -0.00006 0.00000 -0.00121 -0.00209 1.90495 A42 2.01752 -0.00004 0.00000 0.00350 0.00397 2.02149 A43 1.86560 0.00010 0.00000 0.00176 -0.00164 1.86396 A44 1.86562 0.00011 0.00000 0.00161 -0.00189 1.86373 A45 1.87945 -0.00010 0.00000 0.00052 -0.00219 1.87726 A46 1.91523 0.00006 0.00000 -0.00160 -0.00089 1.91434 A47 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A48 1.91532 0.00006 0.00000 -0.00239 -0.00167 1.91364 A49 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91821 A50 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 D1 -0.55441 0.00000 0.00000 -0.00286 -0.00283 -0.55724 D2 3.00437 -0.00001 0.00000 0.00078 0.00082 3.00519 D3 1.21673 0.00003 0.00000 -0.00261 -0.00254 1.21419 D4 1.55292 -0.00001 0.00000 -0.00248 -0.00249 1.55044 D5 -1.17148 -0.00002 0.00000 0.00115 0.00115 -1.17032 D6 -2.95912 0.00001 0.00000 -0.00223 -0.00220 -2.96132 D7 -2.73032 -0.00001 0.00000 -0.00254 -0.00254 -2.73285 D8 0.82847 -0.00002 0.00000 0.00110 0.00110 0.82957 D9 -0.95917 0.00002 0.00000 -0.00229 -0.00225 -0.96143 D10 -0.00058 0.00000 0.00000 0.00438 0.00438 0.00380 D11 2.09586 -0.00002 0.00000 0.00488 0.00486 2.10072 D12 -2.16909 -0.00003 0.00000 0.00468 0.00467 -2.16442 D13 -2.09707 0.00002 0.00000 0.00435 0.00437 -2.09270 D14 -0.00064 0.00000 0.00000 0.00485 0.00485 0.00422 D15 2.01760 0.00000 0.00000 0.00465 0.00466 2.02226 D16 2.16793 0.00003 0.00000 0.00406 0.00407 2.17200 D17 -2.01881 0.00000 0.00000 0.00456 0.00455 -2.01426 D18 -0.00058 0.00000 0.00000 0.00436 0.00436 0.00378 D19 -2.80353 -0.00002 0.00000 0.00357 0.00353 -2.80000 D20 0.58549 0.00000 0.00000 0.00084 0.00085 0.58634 D21 -0.09159 -0.00001 0.00000 -0.00036 -0.00035 -0.09194 D22 -2.98575 0.00000 0.00000 -0.00309 -0.00303 -2.98878 D23 1.74697 0.00003 0.00000 0.00048 0.00057 1.74754 D24 -1.14719 0.00004 0.00000 -0.00225 -0.00211 -1.14930 D25 -1.12899 -0.00001 0.00000 -0.00046 -0.00056 -1.12955 D26 1.11447 0.00003 0.00000 0.00004 0.00016 1.11463 D27 3.13964 -0.00003 0.00000 0.00331 0.00393 -3.13961 D28 0.99296 -0.00003 0.00000 -0.00005 -0.00021 0.99274 D29 -3.04677 0.00001 0.00000 0.00044 0.00051 -3.04626 D30 -1.02160 -0.00005 0.00000 0.00371 0.00428 -1.01732 D31 3.10954 0.00000 0.00000 -0.00036 -0.00059 3.10895 D32 -0.93019 0.00004 0.00000 0.00014 0.00013 -0.93006 D33 1.09498 -0.00002 0.00000 0.00340 0.00390 1.09889 D34 0.55538 0.00000 0.00000 -0.00460 -0.00463 0.55075 D35 -1.55194 0.00001 0.00000 -0.00507 -0.00506 -1.55700 D36 2.73126 0.00001 0.00000 -0.00474 -0.00474 2.72652 D37 -3.00407 0.00001 0.00000 -0.00265 -0.00268 -3.00675 D38 1.17180 0.00002 0.00000 -0.00311 -0.00311 1.16868 D39 -0.82819 0.00002 0.00000 -0.00279 -0.00280 -0.83098 D40 -1.21635 -0.00003 0.00000 -0.00032 -0.00038 -1.21673 D41 2.95951 -0.00002 0.00000 -0.00078 -0.00081 2.95870 D42 0.95953 -0.00002 0.00000 -0.00046 -0.00049 0.95904 D43 -0.58592 0.00000 0.00000 0.00283 0.00282 -0.58310 D44 2.80322 0.00002 0.00000 -0.00095 -0.00090 2.80232 D45 2.98600 0.00000 0.00000 0.00100 0.00094 2.98694 D46 0.09196 0.00001 0.00000 -0.00277 -0.00279 0.08918 D47 1.14733 -0.00004 0.00000 0.00155 0.00140 1.14873 D48 -1.74671 -0.00003 0.00000 -0.00223 -0.00232 -1.74903 D49 -1.11406 -0.00003 0.00000 -0.00275 -0.00287 -1.11693 D50 1.12939 0.00001 0.00000 -0.00213 -0.00203 1.12736 D51 -3.13923 0.00003 0.00000 -0.00612 -0.00676 3.13720 D52 3.04723 -0.00001 0.00000 -0.00366 -0.00373 3.04351 D53 -0.99250 0.00003 0.00000 -0.00305 -0.00289 -0.99539 D54 1.02207 0.00005 0.00000 -0.00703 -0.00762 1.01445 D55 0.93062 -0.00004 0.00000 -0.00303 -0.00302 0.92760 D56 -3.10912 0.00000 0.00000 -0.00241 -0.00218 -3.11129 D57 -1.09454 0.00002 0.00000 -0.00639 -0.00691 -1.10145 D58 0.00009 0.00000 0.00000 -0.00097 -0.00097 -0.00088 D59 2.89501 -0.00002 0.00000 0.00277 0.00272 2.89773 D60 -2.89496 0.00002 0.00000 -0.00369 -0.00364 -2.89860 D61 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D62 -0.00027 0.00000 0.00000 0.00181 0.00181 0.00154 D63 -1.77192 0.00014 0.00000 -0.00083 -0.00081 -1.77273 D64 1.94784 0.00018 0.00000 -0.00577 -0.00554 1.94229 D65 1.77227 -0.00015 0.00000 -0.00253 -0.00255 1.76972 D66 0.00062 0.00000 0.00000 -0.00517 -0.00517 -0.00455 D67 -2.56281 0.00003 0.00000 -0.01011 -0.00990 -2.57271 D68 -1.94846 -0.00018 0.00000 0.01061 0.01039 -1.93806 D69 2.56308 -0.00003 0.00000 0.00797 0.00777 2.57085 D70 -0.00036 0.00000 0.00000 0.00304 0.00305 0.00269 D71 -1.97706 -0.00013 0.00000 -0.08364 -0.08347 -2.06053 D72 2.64554 -0.00005 0.00000 -0.07802 -0.07808 2.56746 D73 0.00955 -0.00007 0.00000 -0.08872 -0.08861 -0.07906 D74 1.97726 0.00013 0.00000 0.08194 0.08178 2.05904 D75 -0.00898 0.00006 0.00000 0.08392 0.08382 0.07484 D76 -2.64588 0.00005 0.00000 0.08076 0.08085 -2.56503 D77 0.01472 -0.00010 0.00000 -0.13721 -0.13712 -0.12240 D78 -2.06932 -0.00016 0.00000 -0.13374 -0.13331 -2.20263 D79 2.09915 -0.00019 0.00000 -0.13323 -0.13361 1.96554 D80 -0.01493 0.00011 0.00000 0.13901 0.13892 0.12399 D81 2.06905 0.00016 0.00000 0.13604 0.13562 2.20466 D82 -2.09936 0.00019 0.00000 0.13501 0.13539 -1.96396 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301415 0.001800 NO RMS Displacement 0.039412 0.001200 NO Predicted change in Energy=-9.035332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116955 0.778080 -0.594098 2 6 0 -1.092644 1.365617 0.355126 3 6 0 -1.095683 -1.367019 0.358508 4 6 0 -2.116547 -0.779831 -0.594308 5 1 0 -3.109180 1.138361 -0.289494 6 1 0 -1.963963 1.171469 -1.608099 7 1 0 -3.109960 -1.140551 -0.293957 8 1 0 -1.959518 -1.173046 -1.607793 9 6 0 -0.757716 0.706027 1.524109 10 1 0 -0.285721 1.246984 2.340651 11 6 0 -0.758855 -0.705269 1.525349 12 1 0 -0.287690 -1.245412 2.342941 13 1 0 -0.959578 -2.446075 0.305080 14 1 0 -0.956446 2.444602 0.300172 15 6 0 0.713625 -0.691896 -0.909430 16 1 0 0.368690 -1.346264 -1.697791 17 6 0 0.711287 0.690404 -0.910524 18 1 0 0.367213 1.340816 -1.702687 19 8 0 1.802609 1.148663 -0.181976 20 8 0 1.803663 -1.146176 -0.177807 21 6 0 2.554313 0.002502 0.196973 22 1 0 2.708145 0.004156 1.281834 23 1 0 3.526646 0.002044 -0.323775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515071 0.000000 3 C 2.559669 2.732640 0.000000 4 C 1.557911 2.559834 1.514863 0.000000 5 H 1.098679 2.129225 3.278872 2.181213 0.000000 6 H 1.098344 2.156651 3.326466 2.204230 1.746808 7 H 2.181121 3.282035 2.129391 1.098726 2.278917 8 H 2.204372 3.324053 2.156426 1.098375 2.898660 9 C 2.517841 1.383386 2.402159 2.922650 3.000908 10 H 3.490851 2.146510 3.379045 4.009225 3.860231 11 C 2.921784 2.401959 1.383071 2.518300 3.495234 12 H 4.008358 3.378880 2.146070 3.491263 4.535735 13 H 3.541641 3.814343 1.088918 2.218974 4.221669 14 H 2.218963 1.088935 3.814610 3.541595 2.586162 15 C 3.205066 3.015803 2.310207 2.849019 4.283456 16 H 3.451001 3.701927 2.524517 2.777575 4.500248 17 C 2.847238 2.304766 3.018041 3.202846 3.896448 18 H 2.777901 2.523170 3.704181 3.448871 3.758112 19 O 3.958555 2.952632 3.875678 4.387356 4.912976 20 O 4.387175 3.870622 2.956791 3.959258 5.419189 21 C 4.800840 3.896587 3.901815 4.801573 5.796722 22 H 5.234470 4.142265 4.147501 5.235666 6.131620 23 H 5.703117 4.863957 4.868858 5.703521 6.732502 6 7 8 9 10 6 H 0.000000 7 H 2.895810 0.000000 8 H 2.344519 1.746635 0.000000 9 C 3.388568 3.499752 3.845003 0.000000 10 H 4.291250 4.540683 4.924261 1.087270 0.000000 11 C 3.846158 3.004503 3.387770 1.411297 2.167917 12 H 4.925639 3.863863 4.290518 2.167838 2.492397 13 H 4.213748 2.585997 2.505907 3.385635 4.270400 14 H 2.505485 4.224208 4.211159 2.135454 2.459210 15 C 3.336127 3.898704 2.804445 3.168777 3.914201 16 H 3.433408 3.756870 2.336377 3.982628 4.843779 17 C 2.806242 4.281877 3.330439 2.843528 3.445858 18 H 2.339232 4.498047 3.426687 3.475721 4.096792 19 O 4.027581 5.420920 4.645093 3.108363 3.276344 20 O 4.648894 4.914998 4.025806 3.589963 4.054056 21 C 5.003957 5.799273 5.001377 3.636726 3.769600 22 H 5.616309 6.135455 5.614519 3.544505 3.410124 23 H 5.758805 6.734312 5.755653 4.718690 4.814892 11 12 13 14 15 11 C 0.000000 12 H 1.087293 0.000000 13 H 2.135358 2.458842 0.000000 14 H 3.385527 4.270403 4.890681 0.000000 15 C 2.845439 3.447743 2.711418 3.753651 0.000000 16 H 3.474315 4.094938 2.642986 4.485366 1.081060 17 C 3.169021 3.915401 3.755926 2.706350 1.382302 18 H 3.984308 4.846089 4.486875 2.642321 2.209338 19 O 3.593483 4.059082 4.559500 3.086148 2.258923 20 O 3.108317 3.276854 3.091669 4.554158 1.389182 21 C 3.639039 3.773520 4.284232 4.277843 2.257089 22 H 3.547206 3.415024 4.517729 4.510950 3.043721 23 H 4.720707 4.818369 5.149268 5.143298 2.955949 16 17 18 19 20 16 H 0.000000 17 C 2.210243 0.000000 18 H 2.687085 1.081178 0.000000 19 O 3.252458 1.389881 2.099963 0.000000 20 O 2.099889 2.259023 3.251734 2.294844 0.000000 21 C 3.191590 2.257544 3.191113 1.422093 1.422462 22 H 4.021797 3.043815 4.021690 2.067034 2.066859 23 H 3.698452 2.957087 3.698071 2.075367 2.075666 21 22 23 21 C 0.000000 22 H 1.095715 0.000000 23 H 1.103000 1.802201 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 2.082939 -0.781929 -0.698723 2 6 0 1.096746 -1.365867 0.292177 3 6 0 1.102700 1.366764 0.288270 4 6 0 2.084108 0.775976 -0.703000 5 1 0 3.086167 -1.142536 -0.433033 6 1 0 1.889181 -1.177760 -1.704772 7 1 0 3.089087 1.136355 -0.443498 8 1 0 1.887139 1.166751 -1.710435 9 6 0 0.809432 -0.702889 1.471867 10 1 0 0.369865 -1.241209 2.308017 11 6 0 0.812056 0.708404 1.469360 12 1 0 0.374461 1.251181 2.303692 13 1 0 0.965668 2.445831 0.237490 14 1 0 0.957366 -2.444837 0.245533 15 6 0 -0.756477 0.690402 -0.904646 16 1 0 -0.442629 1.342348 -1.707863 17 6 0 -0.755591 -0.691897 -0.902208 18 1 0 -0.444083 -1.344736 -1.705769 19 8 0 -1.817420 -1.147052 -0.129471 20 8 0 -1.815971 1.147790 -0.131280 21 6 0 -2.552228 0.000925 0.276180 22 1 0 -2.662622 0.002241 1.366319 23 1 0 -3.544577 0.001130 -0.205331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399910 0.9974974 0.9283991 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648159167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001025 -0.000521 0.000394 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424423 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248779 -0.000066403 -0.000069719 2 6 -0.000069636 0.000030454 0.000198356 3 6 0.000032425 -0.000072204 0.000083765 4 6 0.000164925 0.000078500 -0.000063974 5 1 0.000001021 0.000023300 0.000034957 6 1 0.000007077 -0.000021425 0.000004048 7 1 0.000010826 -0.000024362 0.000031641 8 1 0.000008927 0.000021687 0.000007525 9 6 -0.000098309 0.000203419 -0.000189277 10 1 0.000141158 -0.000005229 -0.000063533 11 6 -0.000116789 -0.000169955 -0.000084900 12 1 0.000127776 0.000003561 -0.000060405 13 1 0.000014962 0.000007778 0.000000641 14 1 0.000056127 -0.000017400 -0.000024741 15 6 -0.000264795 -0.000041063 -0.000525596 16 1 -0.000172682 0.000023826 0.000059650 17 6 0.000018133 0.000046772 -0.000655524 18 1 -0.000216183 -0.000011226 0.000103260 19 8 0.000082830 0.000491338 0.000791848 20 8 0.000281898 -0.000449032 0.000786503 21 6 0.000052766 -0.000050061 0.000167033 22 1 -0.000088717 0.000007666 -0.000217360 23 1 -0.000222517 -0.000009940 -0.000314198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791848 RMS 0.000216694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497033 RMS 0.000107577 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00009 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07204 0.07504 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09483 Eigenvalues --- 0.09508 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18989 Eigenvalues --- 0.23390 0.25509 0.25892 0.25957 0.28657 Eigenvalues --- 0.29608 0.29902 0.30413 0.31511 0.31905 Eigenvalues --- 0.32030 0.32719 0.33947 0.35268 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41531 0.41663 0.43836 Eigenvectors required to have negative eigenvalues: R7 R11 D67 D69 D76 1 0.56170 0.56169 -0.17483 0.17481 -0.15251 D72 R18 D43 D20 D34 1 0.15226 -0.12435 0.11769 -0.11764 -0.11200 RFO step: Lambda0=4.591104656D-09 Lambda=-4.64648193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05961897 RMS(Int)= 0.03395254 Iteration 2 RMS(Cart)= 0.04610258 RMS(Int)= 0.00478311 Iteration 3 RMS(Cart)= 0.00294735 RMS(Int)= 0.00400668 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00400668 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00400668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00011 0.00000 -0.00261 -0.00173 2.86134 R2 2.94403 0.00002 0.00000 -0.00048 0.00187 2.94589 R3 2.07620 0.00002 0.00000 0.00055 0.00055 2.07675 R4 2.07557 -0.00001 0.00000 0.00037 0.00037 2.07594 R5 2.61422 -0.00019 0.00000 -0.00395 -0.00440 2.60982 R6 2.05779 -0.00001 0.00000 -0.00003 -0.00003 2.05776 R7 4.35538 -0.00028 0.00000 0.02455 0.02408 4.37945 R8 2.86268 -0.00008 0.00000 0.00101 0.00194 2.86461 R9 2.61363 -0.00012 0.00000 0.00153 0.00106 2.61468 R10 2.05776 -0.00001 0.00000 0.00030 0.00030 2.05806 R11 4.36566 -0.00028 0.00000 -0.06579 -0.06614 4.29952 R12 2.07629 0.00001 0.00000 -0.00030 -0.00030 2.07599 R13 2.07563 -0.00001 0.00000 0.00000 0.00000 2.07563 R14 2.05464 0.00001 0.00000 -0.00065 -0.00065 2.05399 R15 2.66696 0.00019 0.00000 -0.00039 -0.00135 2.66562 R16 2.05469 0.00001 0.00000 -0.00106 -0.00106 2.05362 R17 2.04291 0.00000 0.00000 0.00231 0.00231 2.04522 R18 2.61217 0.00021 0.00000 0.00175 0.00122 2.61339 R19 2.62517 0.00050 0.00000 0.01325 0.01400 2.63918 R20 2.04313 -0.00001 0.00000 0.00031 0.00031 2.04344 R21 2.62649 0.00038 0.00000 0.00119 0.00099 2.62748 R22 2.68737 0.00010 0.00000 -0.00165 -0.00273 2.68463 R23 2.68806 0.00003 0.00000 -0.00847 -0.00878 2.67929 R24 2.07060 -0.00023 0.00000 -0.00730 -0.00730 2.06330 R25 2.08437 -0.00005 0.00000 0.00960 0.00960 2.09397 A1 1.96893 0.00004 0.00000 -0.00001 -0.00042 1.96852 A2 1.88568 -0.00004 0.00000 0.00211 0.00224 1.88792 A3 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92236 A4 1.90519 -0.00001 0.00000 -0.00007 -0.00012 1.90507 A5 1.93693 -0.00001 0.00000 0.00050 0.00079 1.93771 A6 1.83828 0.00002 0.00000 -0.00140 -0.00146 1.83682 A7 2.10390 0.00000 0.00000 0.00818 0.00766 2.11155 A8 2.02327 0.00003 0.00000 0.00140 0.00249 2.02577 A9 1.64236 -0.00005 0.00000 -0.00249 -0.00375 1.63861 A10 2.07693 0.00001 0.00000 0.00081 -0.00006 2.07687 A11 1.70606 -0.00004 0.00000 -0.02184 -0.02098 1.68509 A12 1.73623 -0.00001 0.00000 0.00035 0.00068 1.73690 A13 2.10517 -0.00001 0.00000 -0.00173 -0.00219 2.10298 A14 2.02359 0.00004 0.00000 -0.00195 -0.00085 2.02274 A15 1.64015 -0.00005 0.00000 0.01493 0.01368 1.65383 A16 2.07726 0.00001 0.00000 -0.00238 -0.00309 2.07417 A17 1.70367 -0.00004 0.00000 -0.00126 -0.00041 1.70325 A18 1.73632 0.00001 0.00000 0.00118 0.00146 1.73778 A19 1.96894 0.00002 0.00000 -0.00027 -0.00060 1.96834 A20 1.90502 0.00000 0.00000 0.00169 0.00161 1.90663 A21 1.93709 0.00000 0.00000 -0.00088 -0.00062 1.93647 A22 1.88610 -0.00004 0.00000 -0.00064 -0.00055 1.88555 A23 1.92331 0.00000 0.00000 -0.00111 -0.00100 1.92231 A24 1.83793 0.00001 0.00000 0.00138 0.00133 1.83926 A25 2.09727 -0.00004 0.00000 -0.00118 -0.00149 2.09578 A26 2.06842 0.00003 0.00000 0.00275 0.00341 2.07184 A27 2.09120 0.00000 0.00000 -0.00128 -0.00171 2.08949 A28 2.06908 0.00000 0.00000 -0.00293 -0.00231 2.06677 A29 2.09698 -0.00003 0.00000 0.00103 0.00073 2.09771 A30 2.09104 0.00001 0.00000 0.00022 -0.00020 2.09084 A31 1.54425 -0.00001 0.00000 0.01334 0.01282 1.55708 A32 1.86643 0.00001 0.00000 0.01265 0.01277 1.87920 A33 1.80279 -0.00017 0.00000 -0.02851 -0.02368 1.77911 A34 2.21954 -0.00002 0.00000 -0.00445 -0.00310 2.21643 A35 2.02249 0.00006 0.00000 0.01412 0.01786 2.04035 A36 1.90578 0.00004 0.00000 -0.00946 -0.01629 1.88949 A37 1.86905 0.00000 0.00000 -0.01063 -0.01025 1.85880 A38 1.54782 -0.00002 0.00000 -0.01737 -0.01766 1.53015 A39 1.80300 -0.00021 0.00000 -0.03329 -0.02889 1.77411 A40 2.21767 0.00000 0.00000 0.01228 0.01334 2.23101 A41 1.90495 0.00007 0.00000 -0.00133 -0.00920 1.89575 A42 2.02149 0.00005 0.00000 0.02318 0.02643 2.04793 A43 1.86396 -0.00026 0.00000 -0.02015 -0.04787 1.81610 A44 1.86373 -0.00028 0.00000 -0.01798 -0.04377 1.81996 A45 1.87726 0.00041 0.00000 -0.00768 -0.02986 1.84740 A46 1.91434 -0.00014 0.00000 -0.00938 -0.00313 1.91122 A47 1.91824 -0.00017 0.00000 0.00562 0.01030 1.92854 A48 1.91364 -0.00014 0.00000 -0.00269 0.00353 1.91718 A49 1.91821 -0.00018 0.00000 0.00572 0.01033 1.92855 A50 1.92163 0.00022 0.00000 0.00799 0.00767 1.92930 D1 -0.55724 0.00009 0.00000 0.02879 0.02906 -0.52817 D2 3.00519 -0.00002 0.00000 0.00250 0.00271 3.00790 D3 1.21419 0.00001 0.00000 0.00313 0.00343 1.21762 D4 1.55044 0.00007 0.00000 0.03013 0.03018 1.58061 D5 -1.17032 -0.00004 0.00000 0.00384 0.00382 -1.16650 D6 -2.96132 0.00000 0.00000 0.00447 0.00455 -2.95677 D7 -2.73285 0.00007 0.00000 0.02902 0.02913 -2.70372 D8 0.82957 -0.00004 0.00000 0.00273 0.00278 0.83235 D9 -0.96143 0.00000 0.00000 0.00337 0.00350 -0.95792 D10 0.00380 -0.00001 0.00000 -0.02690 -0.02687 -0.02307 D11 2.10072 -0.00004 0.00000 -0.02672 -0.02685 2.07387 D12 -2.16442 -0.00002 0.00000 -0.02455 -0.02462 -2.18905 D13 -2.09270 0.00003 0.00000 -0.02950 -0.02934 -2.12204 D14 0.00422 0.00000 0.00000 -0.02932 -0.02932 -0.02510 D15 2.02226 0.00001 0.00000 -0.02715 -0.02710 1.99517 D16 2.17200 0.00002 0.00000 -0.02804 -0.02794 2.14406 D17 -2.01426 -0.00001 0.00000 -0.02787 -0.02792 -2.04218 D18 0.00378 0.00000 0.00000 -0.02569 -0.02570 -0.02192 D19 -2.80000 -0.00014 0.00000 -0.01814 -0.01855 -2.81855 D20 0.58634 -0.00010 0.00000 -0.01929 -0.01930 0.56704 D21 -0.09194 -0.00002 0.00000 0.00916 0.00923 -0.08271 D22 -2.98878 0.00002 0.00000 0.00800 0.00848 -2.98030 D23 1.74754 -0.00006 0.00000 -0.00356 -0.00274 1.74480 D24 -1.14930 -0.00002 0.00000 -0.00472 -0.00349 -1.15279 D25 -1.12955 0.00002 0.00000 0.01005 0.00924 -1.12031 D26 1.11463 0.00000 0.00000 0.01436 0.01498 1.12961 D27 -3.13961 0.00003 0.00000 0.03087 0.03584 -3.10378 D28 0.99274 0.00000 0.00000 0.01425 0.01299 1.00573 D29 -3.04626 -0.00001 0.00000 0.01856 0.01873 -3.02753 D30 -1.01732 0.00002 0.00000 0.03507 0.03959 -0.97773 D31 3.10895 -0.00001 0.00000 0.00911 0.00740 3.11635 D32 -0.93006 -0.00002 0.00000 0.01343 0.01315 -0.91691 D33 1.09889 0.00001 0.00000 0.02993 0.03400 1.13289 D34 0.55075 -0.00008 0.00000 0.01858 0.01835 0.56910 D35 -1.55700 -0.00007 0.00000 0.01707 0.01708 -1.53992 D36 2.72652 -0.00007 0.00000 0.01637 0.01633 2.74285 D37 -3.00675 0.00001 0.00000 0.00252 0.00227 -3.00448 D38 1.16868 0.00002 0.00000 0.00101 0.00101 1.16969 D39 -0.83098 0.00002 0.00000 0.00031 0.00026 -0.83073 D40 -1.21673 0.00000 0.00000 0.01118 0.01081 -1.20592 D41 2.95870 0.00001 0.00000 0.00967 0.00955 2.96825 D42 0.95904 0.00001 0.00000 0.00897 0.00880 0.96783 D43 -0.58310 0.00008 0.00000 -0.00840 -0.00845 -0.59155 D44 2.80232 0.00013 0.00000 -0.00072 -0.00037 2.80195 D45 2.98694 -0.00001 0.00000 0.00803 0.00757 2.99451 D46 0.08918 0.00003 0.00000 0.01571 0.01564 0.10482 D47 1.14873 0.00000 0.00000 0.00810 0.00700 1.15573 D48 -1.74903 0.00005 0.00000 0.01578 0.01507 -1.73397 D49 -1.11693 0.00000 0.00000 0.00247 0.00160 -1.11533 D50 1.12736 -0.00002 0.00000 0.00528 0.00605 1.13341 D51 3.13720 -0.00005 0.00000 -0.01296 -0.01772 3.11949 D52 3.04351 0.00003 0.00000 0.00146 0.00112 3.04463 D53 -0.99539 0.00001 0.00000 0.00427 0.00557 -0.98982 D54 1.01445 -0.00002 0.00000 -0.01397 -0.01820 0.99626 D55 0.92760 0.00002 0.00000 0.00399 0.00409 0.93170 D56 -3.11129 0.00000 0.00000 0.00681 0.00854 -3.10275 D57 -1.10145 -0.00002 0.00000 -0.01143 -0.01522 -1.11667 D58 -0.00088 0.00001 0.00000 0.00951 0.00950 0.00862 D59 2.89773 -0.00004 0.00000 0.00197 0.00160 2.89933 D60 -2.89860 0.00005 0.00000 0.00835 0.00873 -2.88987 D61 0.00002 0.00000 0.00000 0.00081 0.00082 0.00084 D62 0.00154 0.00000 0.00000 -0.01078 -0.01079 -0.00924 D63 -1.77273 0.00004 0.00000 0.01558 0.01540 -1.75733 D64 1.94229 -0.00020 0.00000 -0.05510 -0.05288 1.88942 D65 1.76972 0.00000 0.00000 0.01556 0.01566 1.78538 D66 -0.00455 0.00003 0.00000 0.04192 0.04184 0.03729 D67 -2.57271 -0.00021 0.00000 -0.02876 -0.02643 -2.59914 D68 -1.93806 0.00018 0.00000 0.02030 0.01783 -1.92023 D69 2.57085 0.00021 0.00000 0.04666 0.04401 2.61487 D70 0.00269 -0.00003 0.00000 -0.02402 -0.02426 -0.02157 D71 -2.06053 0.00000 0.00000 -0.21705 -0.21376 -2.27429 D72 2.56746 0.00008 0.00000 -0.22182 -0.22102 2.34644 D73 -0.07906 -0.00005 0.00000 -0.22032 -0.21679 -0.29586 D74 2.05904 0.00003 0.00000 0.22944 0.22560 2.28464 D75 0.07484 0.00009 0.00000 0.25813 0.25409 0.32893 D76 -2.56503 -0.00009 0.00000 0.19916 0.19720 -2.36783 D77 -0.12240 -0.00016 0.00000 -0.39090 -0.38856 -0.51097 D78 -2.20263 -0.00015 0.00000 -0.37788 -0.37404 -2.57666 D79 1.96554 -0.00023 0.00000 -0.38537 -0.38818 1.57736 D80 0.12399 0.00013 0.00000 0.37667 0.37446 0.49845 D81 2.20466 0.00013 0.00000 0.35939 0.35552 2.56018 D82 -1.96396 0.00020 0.00000 0.37121 0.37410 -1.58986 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.695247 0.001800 NO RMS Displacement 0.102514 0.001200 NO Predicted change in Energy=-5.075140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111641 0.777903 -0.629400 2 6 0 -1.137322 1.371061 0.366361 3 6 0 -1.109679 -1.361221 0.359579 4 6 0 -2.109563 -0.780972 -0.620961 5 1 0 -3.119227 1.138469 -0.379400 6 1 0 -1.907294 1.166822 -1.636264 7 1 0 -3.108631 -1.142842 -0.342107 8 1 0 -1.926176 -1.178946 -1.628141 9 6 0 -0.828902 0.710333 1.539237 10 1 0 -0.382857 1.252639 2.368907 11 6 0 -0.819151 -0.700216 1.539874 12 1 0 -0.366772 -1.236739 2.369621 13 1 0 -0.969722 -2.440290 0.313590 14 1 0 -0.999574 2.450079 0.316451 15 6 0 0.718890 -0.692226 -0.817431 16 1 0 0.416092 -1.341847 -1.628385 17 6 0 0.733544 0.690641 -0.820113 18 1 0 0.418492 1.355657 -1.612451 19 8 0 1.763611 1.125258 0.006501 20 8 0 1.764055 -1.139342 -0.006144 21 6 0 2.609683 -0.009368 0.129063 22 1 0 3.076053 -0.011408 1.116297 23 1 0 3.381826 -0.005258 -0.665680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514158 0.000000 3 C 2.560832 2.732431 0.000000 4 C 1.558900 2.559552 1.515887 0.000000 5 H 1.098971 2.130307 3.291326 2.182207 0.000000 6 H 1.098540 2.155244 3.318220 2.205823 1.746222 7 H 2.183069 3.272262 2.129756 1.098566 2.281641 8 H 2.204799 3.332096 2.156599 1.098374 2.890179 9 C 2.520510 1.381059 2.400368 2.920709 3.018287 10 H 3.493410 2.143229 3.376083 4.007044 3.879942 11 C 2.925938 2.401782 1.383630 2.518113 3.514929 12 H 4.012167 3.377488 2.146550 3.491222 4.557932 13 H 3.542595 3.815399 1.089078 2.219450 4.231799 14 H 2.219797 1.088919 3.813134 3.542670 2.587945 15 C 3.195081 3.017291 2.275209 2.836657 4.274864 16 H 3.446846 3.708366 2.506064 2.776404 4.495599 17 C 2.852905 2.317506 2.999881 3.207579 3.903669 18 H 2.775205 2.517239 3.688582 3.455329 3.752738 19 O 3.942411 2.933484 3.816155 4.362212 4.898081 20 O 4.368673 3.854721 2.905398 3.938445 5.401314 21 C 4.846232 4.000243 3.964127 4.840371 5.864851 22 H 5.530158 4.497350 4.462620 5.522763 6.476174 23 H 5.549130 4.835500 4.802438 5.546087 6.607099 6 7 8 9 10 6 H 0.000000 7 H 2.907336 0.000000 8 H 2.345858 1.747395 0.000000 9 C 3.384541 3.488679 3.847813 0.000000 10 H 4.286335 4.529655 4.926543 1.086924 0.000000 11 C 3.841580 2.996580 3.389839 1.410583 2.165938 12 H 4.919089 3.857471 4.291525 2.166609 2.489430 13 H 4.206213 2.586164 2.505217 3.383558 4.266903 14 H 2.506751 4.217927 4.220172 2.133319 2.454950 15 C 3.320149 3.883157 2.809007 3.149083 3.892185 16 H 3.419299 3.757365 2.347926 3.974328 4.831979 17 C 2.804796 4.283978 3.349981 2.829870 3.425208 18 H 2.333561 4.505205 3.452814 3.450446 4.062510 19 O 4.021933 5.385587 4.647142 3.040159 3.194451 20 O 4.631899 4.884256 4.031160 3.540188 3.996457 21 C 4.990279 5.848580 5.002968 3.785555 3.945232 22 H 5.813654 6.454255 5.823863 3.993553 3.889847 23 H 5.503689 6.597335 5.520757 4.806658 4.996385 11 12 13 14 15 11 C 0.000000 12 H 1.086731 0.000000 13 H 2.134081 2.457508 0.000000 14 H 3.384328 4.267151 4.890461 0.000000 15 C 2.814699 3.410640 2.680736 3.756713 0.000000 16 H 3.460547 4.075289 2.626466 4.490568 1.082285 17 C 3.148792 3.885859 3.740204 2.718658 1.382947 18 H 3.961759 4.816021 4.477274 2.632363 2.217233 19 O 3.514861 3.962562 4.503170 3.080002 2.252455 20 O 3.042361 3.192831 3.044377 4.541548 1.396592 21 C 3.771547 3.922477 4.330770 4.371582 2.221991 22 H 3.978253 3.863328 4.786659 4.827982 3.123946 23 H 4.795378 4.978111 5.081763 5.117610 2.754302 16 17 18 19 20 16 H 0.000000 17 C 2.210223 0.000000 18 H 2.697552 1.081344 0.000000 19 O 3.251963 1.390403 2.117412 0.000000 20 O 2.118887 2.252407 3.258187 2.264635 0.000000 21 C 3.110622 2.216043 3.114078 1.420646 1.417818 22 H 4.047066 3.119280 4.046920 2.060622 2.062389 23 H 3.392469 2.742539 3.395558 2.085309 2.082862 21 22 23 21 C 0.000000 22 H 1.091850 0.000000 23 H 1.108079 1.808031 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 2.081324 -0.758277 -0.742633 2 6 0 1.131779 -1.369039 0.266331 3 6 0 1.088898 1.362921 0.293450 4 6 0 2.070811 0.800345 -0.715148 5 1 0 3.095995 -1.115999 -0.518547 6 1 0 1.857680 -1.136190 -1.749587 7 1 0 3.073590 1.164596 -0.453227 8 1 0 1.863766 1.209379 -1.713270 9 6 0 0.844823 -0.724312 1.453473 10 1 0 0.419597 -1.279164 2.285775 11 6 0 0.827293 0.686047 1.471515 12 1 0 0.389773 1.209889 2.317180 13 1 0 0.942029 2.441639 0.263609 14 1 0 0.998963 -2.448154 0.206213 15 6 0 -0.760659 0.697615 -0.852448 16 1 0 -0.478838 1.358718 -1.661682 17 6 0 -0.767724 -0.685180 -0.871677 18 1 0 -0.465989 -1.338750 -1.678589 19 8 0 -1.777489 -1.135696 -0.028689 20 8 0 -1.790720 1.128851 -0.013712 21 6 0 -2.627010 -0.007546 0.125674 22 1 0 -3.072201 -0.020121 1.122561 23 1 0 -3.415910 -0.006529 -0.652448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9703168 0.9967388 0.9245720 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6737914280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007181 -0.000976 -0.002860 Ang= -0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489858903 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173312 -0.000518239 -0.000000455 2 6 0.000478135 0.000404824 -0.000731120 3 6 -0.000340564 -0.000072335 0.000173409 4 6 0.000567477 0.000409475 -0.000017825 5 1 0.000148539 -0.000006929 0.000073037 6 1 0.000053997 -0.000130865 0.000112279 7 1 0.000066662 0.000027209 0.000108944 8 1 0.000004995 0.000122596 0.000074858 9 6 -0.000339182 -0.000004098 0.000851348 10 1 0.000082048 -0.000000856 -0.000025165 11 6 -0.000134418 -0.000248485 -0.000083165 12 1 0.000199101 0.000019929 -0.000054293 13 1 0.000051821 0.000055909 -0.000184121 14 1 -0.000295909 0.000022284 0.000005455 15 6 -0.001122096 -0.001699317 -0.000978719 16 1 -0.000115263 -0.000101334 0.000106275 17 6 -0.004368242 0.001608547 -0.000121930 18 1 0.000188850 -0.000041245 -0.000217996 19 8 0.006091717 0.001870998 -0.001866089 20 8 0.003606458 -0.002162634 -0.001688796 21 6 -0.001609503 0.000509336 0.003434139 22 1 -0.000724379 -0.000248080 0.000708159 23 1 -0.002316933 0.000183311 0.000321772 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091717 RMS 0.001295709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003169386 RMS 0.000591521 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00023 0.00185 0.00297 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03216 0.03483 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09186 0.09355 Eigenvalues --- 0.09514 0.09996 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12541 0.14557 0.18545 0.18957 Eigenvalues --- 0.22659 0.25179 0.25516 0.25888 0.28312 Eigenvalues --- 0.28657 0.29880 0.30408 0.31507 0.31772 Eigenvalues --- 0.31908 0.32732 0.33951 0.35262 0.35271 Eigenvalues --- 0.35971 0.36062 0.36906 0.38790 0.39040 Eigenvalues --- 0.41428 0.41518 0.43833 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D72 1 -0.56305 -0.56060 -0.17536 0.17447 -0.15635 D76 R18 D20 D43 D34 1 0.15457 0.12353 0.11779 -0.11775 0.11208 RFO step: Lambda0=1.139374248D-05 Lambda=-1.85560978D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537407 RMS(Int)= 0.00370258 Iteration 2 RMS(Cart)= 0.00443682 RMS(Int)= 0.00123285 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00123283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86134 -0.00007 0.00000 0.00028 0.00055 2.86189 R2 2.94589 -0.00024 0.00000 -0.00350 -0.00276 2.94313 R3 2.07675 -0.00012 0.00000 -0.00046 -0.00046 2.07629 R4 2.07594 -0.00014 0.00000 -0.00037 -0.00037 2.07557 R5 2.60982 0.00079 0.00000 0.00306 0.00291 2.61273 R6 2.05776 -0.00002 0.00000 -0.00004 -0.00004 2.05772 R7 4.37945 -0.00022 0.00000 -0.01731 -0.01746 4.36200 R8 2.86461 -0.00032 0.00000 -0.00272 -0.00242 2.86220 R9 2.61468 0.00015 0.00000 -0.00134 -0.00152 2.61317 R10 2.05806 -0.00004 0.00000 -0.00036 -0.00036 2.05770 R11 4.29952 -0.00025 0.00000 0.04359 0.04350 4.34303 R12 2.07599 -0.00004 0.00000 0.00031 0.00031 2.07630 R13 2.07563 -0.00011 0.00000 -0.00031 -0.00031 2.07531 R14 2.05399 0.00001 0.00000 0.00030 0.00030 2.05429 R15 2.66562 0.00053 0.00000 0.00272 0.00237 2.66799 R16 2.05362 0.00003 0.00000 0.00063 0.00063 2.05425 R17 2.04522 0.00001 0.00000 -0.00150 -0.00150 2.04372 R18 2.61339 0.00215 0.00000 0.00156 0.00137 2.61476 R19 2.63918 0.00177 0.00000 -0.00460 -0.00433 2.63485 R20 2.04344 0.00008 0.00000 -0.00011 -0.00011 2.04333 R21 2.62748 0.00317 0.00000 0.00699 0.00686 2.63434 R22 2.68463 -0.00078 0.00000 -0.00004 -0.00037 2.68426 R23 2.67929 -0.00003 0.00000 0.00588 0.00587 2.68516 R24 2.06330 0.00033 0.00000 0.00361 0.00361 2.06690 R25 2.09397 -0.00184 0.00000 -0.00768 -0.00768 2.08628 A1 1.96852 0.00018 0.00000 0.00107 0.00095 1.96946 A2 1.88792 -0.00012 0.00000 -0.00138 -0.00135 1.88657 A3 1.92236 -0.00004 0.00000 -0.00021 -0.00017 1.92219 A4 1.90507 -0.00004 0.00000 0.00052 0.00050 1.90557 A5 1.93771 -0.00007 0.00000 -0.00097 -0.00088 1.93683 A6 1.83682 0.00008 0.00000 0.00097 0.00095 1.83777 A7 2.11155 -0.00032 0.00000 -0.00360 -0.00374 2.10781 A8 2.02577 0.00014 0.00000 -0.00275 -0.00240 2.02337 A9 1.63861 -0.00013 0.00000 0.00126 0.00085 1.63946 A10 2.07687 0.00014 0.00000 0.00133 0.00103 2.07790 A11 1.68509 0.00017 0.00000 0.01088 0.01116 1.69624 A12 1.73690 0.00004 0.00000 0.00021 0.00031 1.73721 A13 2.10298 -0.00021 0.00000 0.00125 0.00110 2.10409 A14 2.02274 0.00012 0.00000 0.00051 0.00084 2.02357 A15 1.65383 -0.00013 0.00000 -0.00685 -0.00724 1.64659 A16 2.07417 0.00012 0.00000 0.00344 0.00319 2.07736 A17 1.70325 0.00022 0.00000 -0.00255 -0.00226 1.70099 A18 1.73778 -0.00016 0.00000 -0.00279 -0.00272 1.73506 A19 1.96834 0.00035 0.00000 0.00138 0.00130 1.96963 A20 1.90663 -0.00012 0.00000 -0.00110 -0.00113 1.90550 A21 1.93647 -0.00012 0.00000 -0.00016 -0.00008 1.93639 A22 1.88555 -0.00018 0.00000 -0.00106 -0.00103 1.88452 A23 1.92231 -0.00005 0.00000 0.00121 0.00124 1.92354 A24 1.83926 0.00010 0.00000 -0.00046 -0.00047 1.83879 A25 2.09578 0.00003 0.00000 0.00050 0.00039 2.09617 A26 2.07184 -0.00011 0.00000 -0.00240 -0.00218 2.06966 A27 2.08949 0.00007 0.00000 0.00075 0.00060 2.09008 A28 2.06677 0.00013 0.00000 0.00164 0.00183 2.06860 A29 2.09771 -0.00006 0.00000 -0.00064 -0.00074 2.09697 A30 2.09084 -0.00006 0.00000 -0.00065 -0.00078 2.09006 A31 1.55708 0.00026 0.00000 -0.00767 -0.00789 1.54919 A32 1.87920 -0.00019 0.00000 -0.00911 -0.00909 1.87011 A33 1.77911 0.00004 0.00000 0.00444 0.00599 1.78510 A34 2.21643 -0.00018 0.00000 0.00269 0.00314 2.21957 A35 2.04035 0.00000 0.00000 -0.01020 -0.00912 2.03122 A36 1.88949 0.00011 0.00000 0.01400 0.01187 1.90136 A37 1.85880 -0.00005 0.00000 0.00735 0.00750 1.86630 A38 1.53015 0.00036 0.00000 0.01248 0.01237 1.54252 A39 1.77411 0.00049 0.00000 0.01378 0.01501 1.78912 A40 2.23101 -0.00026 0.00000 -0.00856 -0.00825 2.22277 A41 1.89575 -0.00029 0.00000 0.00796 0.00547 1.90122 A42 2.04793 0.00018 0.00000 -0.01682 -0.01576 2.03217 A43 1.81610 -0.00058 0.00000 0.04045 0.03166 1.84776 A44 1.81996 -0.00049 0.00000 0.03539 0.02747 1.84743 A45 1.84740 0.00242 0.00000 0.03210 0.02538 1.87278 A46 1.91122 0.00002 0.00000 0.00237 0.00402 1.91523 A47 1.92854 -0.00178 0.00000 -0.01649 -0.01483 1.91371 A48 1.91718 -0.00025 0.00000 -0.00458 -0.00298 1.91419 A49 1.92855 -0.00160 0.00000 -0.01551 -0.01387 1.91468 A50 1.92930 0.00123 0.00000 0.00316 0.00300 1.93230 D1 -0.52817 0.00000 0.00000 -0.00992 -0.00983 -0.53801 D2 3.00790 0.00008 0.00000 0.00347 0.00353 3.01143 D3 1.21762 0.00007 0.00000 0.00307 0.00318 1.22080 D4 1.58061 -0.00001 0.00000 -0.00954 -0.00953 1.57108 D5 -1.16650 0.00006 0.00000 0.00385 0.00384 -1.16266 D6 -2.95677 0.00005 0.00000 0.00345 0.00348 -2.95330 D7 -2.70372 -0.00001 0.00000 -0.00927 -0.00924 -2.71296 D8 0.83235 0.00007 0.00000 0.00412 0.00413 0.83648 D9 -0.95792 0.00006 0.00000 0.00372 0.00377 -0.95415 D10 -0.02307 0.00004 0.00000 0.00871 0.00871 -0.01436 D11 2.07387 -0.00004 0.00000 0.00750 0.00746 2.08133 D12 -2.18905 -0.00006 0.00000 0.00621 0.00617 -2.18287 D13 -2.12204 0.00010 0.00000 0.00941 0.00945 -2.11259 D14 -0.02510 0.00001 0.00000 0.00821 0.00821 -0.01689 D15 1.99517 -0.00001 0.00000 0.00691 0.00692 2.00209 D16 2.14406 0.00007 0.00000 0.00848 0.00851 2.15257 D17 -2.04218 -0.00002 0.00000 0.00728 0.00726 -2.03492 D18 -0.02192 -0.00004 0.00000 0.00598 0.00597 -0.01594 D19 -2.81855 -0.00008 0.00000 0.00404 0.00392 -2.81463 D20 0.56704 -0.00004 0.00000 0.00924 0.00925 0.57629 D21 -0.08271 -0.00016 0.00000 -0.01067 -0.01065 -0.09336 D22 -2.98030 -0.00012 0.00000 -0.00547 -0.00532 -2.98562 D23 1.74480 0.00003 0.00000 -0.00351 -0.00325 1.74156 D24 -1.15279 0.00007 0.00000 0.00169 0.00208 -1.15070 D25 -1.12031 0.00022 0.00000 -0.00333 -0.00361 -1.12392 D26 1.12961 0.00007 0.00000 -0.00668 -0.00646 1.12315 D27 -3.10378 0.00036 0.00000 -0.02041 -0.01880 -3.12258 D28 1.00573 -0.00010 0.00000 -0.00513 -0.00553 1.00020 D29 -3.02753 -0.00025 0.00000 -0.00848 -0.00839 -3.03592 D30 -0.97773 0.00004 0.00000 -0.02221 -0.02073 -0.99846 D31 3.11635 0.00010 0.00000 -0.00082 -0.00139 3.11496 D32 -0.91691 -0.00005 0.00000 -0.00418 -0.00424 -0.92115 D33 1.13289 0.00023 0.00000 -0.01790 -0.01658 1.11630 D34 0.56910 -0.00006 0.00000 -0.00802 -0.00809 0.56101 D35 -1.53992 0.00000 0.00000 -0.00679 -0.00677 -1.54669 D36 2.74285 0.00000 0.00000 -0.00630 -0.00630 2.73656 D37 -3.00448 0.00003 0.00000 0.00556 0.00548 -2.99900 D38 1.16969 0.00009 0.00000 0.00679 0.00679 1.17648 D39 -0.83073 0.00009 0.00000 0.00728 0.00727 -0.82346 D40 -1.20592 -0.00020 0.00000 -0.00104 -0.00117 -1.20709 D41 2.96825 -0.00014 0.00000 0.00020 0.00014 2.96839 D42 0.96783 -0.00014 0.00000 0.00069 0.00062 0.96845 D43 -0.59155 0.00017 0.00000 0.00809 0.00808 -0.58347 D44 2.80195 0.00015 0.00000 0.00667 0.00678 2.80872 D45 2.99451 0.00008 0.00000 -0.00515 -0.00530 2.98920 D46 0.10482 0.00005 0.00000 -0.00658 -0.00661 0.09821 D47 1.15573 0.00011 0.00000 -0.00131 -0.00164 1.15408 D48 -1.73397 0.00008 0.00000 -0.00273 -0.00295 -1.73691 D49 -1.11533 -0.00005 0.00000 -0.00124 -0.00154 -1.11687 D50 1.13341 -0.00019 0.00000 -0.00357 -0.00332 1.13009 D51 3.11949 -0.00012 0.00000 0.01059 0.00912 3.12861 D52 3.04463 0.00015 0.00000 -0.00064 -0.00079 3.04383 D53 -0.98982 0.00001 0.00000 -0.00297 -0.00257 -0.99239 D54 0.99626 0.00008 0.00000 0.01118 0.00986 1.00612 D55 0.93170 0.00001 0.00000 -0.00281 -0.00281 0.92888 D56 -3.10275 -0.00013 0.00000 -0.00514 -0.00459 -3.10734 D57 -1.11667 -0.00006 0.00000 0.00901 0.00784 -1.10883 D58 0.00862 -0.00009 0.00000 -0.00882 -0.00882 -0.00021 D59 2.89933 -0.00006 0.00000 -0.00740 -0.00752 2.89181 D60 -2.88987 -0.00004 0.00000 -0.00361 -0.00349 -2.89336 D61 0.00084 -0.00001 0.00000 -0.00219 -0.00218 -0.00134 D62 -0.00924 -0.00002 0.00000 0.00455 0.00455 -0.00469 D63 -1.75733 -0.00035 0.00000 -0.01459 -0.01461 -1.77194 D64 1.88942 0.00039 0.00000 0.02701 0.02762 1.91703 D65 1.78538 0.00008 0.00000 -0.01214 -0.01219 1.77319 D66 0.03729 -0.00025 0.00000 -0.03129 -0.03135 0.00594 D67 -2.59914 0.00049 0.00000 0.01031 0.01087 -2.58827 D68 -1.92023 -0.00002 0.00000 -0.00268 -0.00344 -1.92368 D69 2.61487 -0.00036 0.00000 -0.02183 -0.02261 2.59226 D70 -0.02157 0.00038 0.00000 0.01977 0.01962 -0.00195 D71 -2.27429 0.00130 0.00000 0.11318 0.11393 -2.16036 D72 2.34644 0.00097 0.00000 0.12231 0.12223 2.46867 D73 -0.29586 0.00114 0.00000 0.11022 0.11098 -0.18488 D74 2.28464 -0.00161 0.00000 -0.12262 -0.12359 2.16106 D75 0.32893 -0.00167 0.00000 -0.13984 -0.14089 0.18804 D76 -2.36783 -0.00089 0.00000 -0.10496 -0.10546 -2.47329 D77 -0.51097 0.00165 0.00000 0.20964 0.21001 -0.30096 D78 -2.57666 0.00059 0.00000 0.19598 0.19695 -2.37972 D79 1.57736 0.00021 0.00000 0.20119 0.20019 1.77754 D80 0.49845 -0.00134 0.00000 -0.19843 -0.19872 0.29973 D81 2.56018 -0.00010 0.00000 -0.17997 -0.18102 2.37917 D82 -1.58986 0.00022 0.00000 -0.18933 -0.18828 -1.77814 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.358871 0.001800 NO RMS Displacement 0.055344 0.001200 NO Predicted change in Energy=-1.225664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114720 0.776637 -0.612182 2 6 0 -1.114984 1.368027 0.359589 3 6 0 -1.104590 -1.365553 0.358626 4 6 0 -2.116734 -0.780781 -0.604517 5 1 0 -3.114309 1.140279 -0.336890 6 1 0 -1.933681 1.164546 -1.623675 7 1 0 -3.112460 -1.138960 -0.308810 8 1 0 -1.952822 -1.178587 -1.614935 9 6 0 -0.790953 0.707773 1.530336 10 1 0 -0.327143 1.249054 2.351097 11 6 0 -0.785336 -0.704054 1.530253 12 1 0 -0.316134 -1.241683 2.350320 13 1 0 -0.964850 -2.444155 0.305996 14 1 0 -0.980529 2.447288 0.306520 15 6 0 0.715924 -0.690295 -0.870852 16 1 0 0.388980 -1.342293 -1.669371 17 6 0 0.718693 0.693373 -0.869465 18 1 0 0.390499 1.350901 -1.662635 19 8 0 1.785102 1.142743 -0.092185 20 8 0 1.782191 -1.145765 -0.096448 21 6 0 2.582035 -0.002730 0.173267 22 1 0 2.886147 -0.005661 1.223894 23 1 0 3.465407 -0.001920 -0.488925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514448 0.000000 3 C 2.559650 2.733599 0.000000 4 C 1.557438 2.559371 1.514609 0.000000 5 H 1.098726 2.129378 3.286626 2.181112 0.000000 6 H 1.098347 2.155227 3.319384 2.203744 1.746507 7 H 2.181063 3.274394 2.127994 1.098729 2.279414 8 H 2.203322 3.329559 2.156247 1.098209 2.891296 9 C 2.519421 1.382599 2.402072 2.920802 3.011906 10 H 3.492797 2.144983 3.377947 4.007308 3.873680 11 C 2.923993 2.402632 1.382828 2.517092 3.508832 12 H 4.010604 3.378130 2.145658 3.490796 4.552431 13 H 3.541010 3.815513 1.088889 2.218712 4.228669 14 H 2.218440 1.088898 3.815215 3.541381 2.583653 15 C 3.198648 3.017101 2.298230 2.846590 4.278645 16 H 3.446161 3.704648 2.518743 2.779895 4.495743 17 C 2.846288 2.308269 3.011934 3.206708 3.895544 18 H 2.776572 2.521143 3.701339 3.456863 3.753084 19 O 3.951334 2.943697 3.852934 4.380269 4.905519 20 O 4.375788 3.862738 2.930683 3.948793 5.409207 21 C 4.825335 3.947359 3.934825 4.825842 5.832244 22 H 5.384407 4.317765 4.303948 5.382631 6.305132 23 H 5.635526 4.855585 4.843832 5.637400 6.679849 6 7 8 9 10 6 H 0.000000 7 H 2.902505 0.000000 8 H 2.343228 1.747081 0.000000 9 C 3.385595 3.490312 3.847210 0.000000 10 H 4.287997 4.531634 4.926021 1.087085 0.000000 11 C 3.841565 2.997800 3.388276 1.411838 2.167569 12 H 4.919251 3.860177 4.290219 2.167535 2.490761 13 H 4.205352 2.587228 2.503543 3.385838 4.269531 14 H 2.505908 4.217220 4.217145 2.135317 2.458247 15 C 3.320781 3.895346 2.813236 3.160851 3.902565 16 H 3.417760 3.761988 2.348149 3.979087 4.836535 17 C 2.797485 4.283634 3.346185 2.835187 3.431410 18 H 2.331965 4.505883 3.448441 3.464752 4.078655 19 O 4.021851 5.407330 4.656117 3.075359 3.231487 20 O 4.634400 4.899260 4.032022 3.564141 4.021806 21 C 4.998322 5.826723 5.014503 3.704524 3.843595 22 H 5.719158 6.294191 5.731521 3.758185 3.629067 23 H 5.639011 6.677847 5.657707 4.764207 4.900417 11 12 13 14 15 11 C 0.000000 12 H 1.087063 0.000000 13 H 2.135177 2.458868 0.000000 14 H 3.386234 4.269315 4.891468 0.000000 15 C 2.831832 3.427116 2.699258 3.756140 0.000000 16 H 3.467558 4.082307 2.636101 4.487831 1.081492 17 C 3.158093 3.896451 3.749681 2.710446 1.383672 18 H 3.974917 4.829559 4.484967 2.638059 2.213437 19 O 3.556700 4.008306 4.537248 3.083751 2.260419 20 O 3.071393 3.224724 3.064964 4.550279 1.394302 21 C 3.697628 3.830660 4.307965 4.325762 2.246175 22 H 3.749852 3.612643 4.649619 4.670088 3.092984 23 H 4.758033 4.888597 5.120897 5.137869 2.859962 16 17 18 19 20 16 H 0.000000 17 C 2.211899 0.000000 18 H 2.693203 1.081283 0.000000 19 O 3.257618 1.394032 2.110583 0.000000 20 O 2.110389 2.260754 3.259308 2.288514 0.000000 21 C 3.162157 2.245862 3.163177 1.420450 1.420925 22 H 4.048877 3.093324 4.049762 2.064751 2.064427 23 H 3.557310 2.858789 3.558479 2.071492 2.072592 21 22 23 21 C 0.000000 22 H 1.093759 0.000000 23 H 1.104013 1.808121 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 2.082306 -0.772998 -0.714894 2 6 0 1.111929 -1.367561 0.284313 3 6 0 1.098544 1.366001 0.289449 4 6 0 2.082852 0.784402 -0.703989 5 1 0 3.089880 -1.136067 -0.469590 6 1 0 1.872315 -1.159002 -1.721508 7 1 0 3.086376 1.143105 -0.436636 8 1 0 1.889160 1.184129 -1.708361 9 6 0 0.821404 -0.710124 1.465394 10 1 0 0.382274 -1.253649 2.298160 11 6 0 0.814254 0.701692 1.468468 12 1 0 0.368545 1.237070 2.302986 13 1 0 0.956160 2.444550 0.243196 14 1 0 0.977157 -2.446862 0.232893 15 6 0 -0.756260 0.691225 -0.887938 16 1 0 -0.453411 1.345263 -1.694252 17 6 0 -0.757486 -0.692445 -0.889405 18 1 0 -0.451810 -1.347939 -1.693186 19 8 0 -1.800324 -1.144660 -0.082364 20 8 0 -1.800022 1.143854 -0.081858 21 6 0 -2.590434 -0.000658 0.208605 22 1 0 -2.863831 -0.000268 1.267643 23 1 0 -3.492708 -0.001098 -0.427590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526290 0.9972112 0.9258440 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8372192352 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004987 0.001384 0.001931 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574593 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032407 0.000079399 0.000001948 2 6 0.000142216 -0.000127305 0.000090494 3 6 -0.000074942 0.000058947 0.000153493 4 6 -0.000032020 -0.000063400 -0.000006668 5 1 -0.000005745 0.000006806 0.000005943 6 1 -0.000024161 0.000016515 -0.000019897 7 1 -0.000011049 -0.000006973 -0.000052415 8 1 0.000028751 -0.000022462 -0.000017870 9 6 -0.000010953 -0.000063686 -0.000173612 10 1 -0.000016994 -0.000004695 0.000016935 11 6 0.000117937 0.000097978 -0.000073765 12 1 -0.000007082 0.000006948 0.000006174 13 1 0.000045021 -0.000006712 0.000024558 14 1 0.000019927 0.000006264 0.000068584 15 6 0.000761104 0.000364641 0.000240531 16 1 -0.000123543 -0.000018962 0.000092707 17 6 0.001071294 -0.000385212 0.000479265 18 1 -0.000024264 -0.000003998 0.000025630 19 8 -0.001175849 0.000024169 0.000128372 20 8 -0.000687177 0.000298166 0.000117719 21 6 -0.000331522 -0.000256508 -0.001259608 22 1 -0.000253155 0.000066233 -0.000131299 23 1 0.000624615 -0.000066155 0.000282783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259608 RMS 0.000313604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056928 RMS 0.000158543 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00024 0.00189 0.00396 0.00467 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02372 0.02528 0.02834 0.03217 0.03487 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09537 0.10114 0.10658 0.10961 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18599 0.18979 Eigenvalues --- 0.23114 0.25513 0.25762 0.25890 0.28658 Eigenvalues --- 0.29139 0.29885 0.30412 0.31509 0.31909 Eigenvalues --- 0.31960 0.32746 0.33963 0.35266 0.35273 Eigenvalues --- 0.35972 0.36064 0.37262 0.38792 0.39082 Eigenvalues --- 0.41526 0.41586 0.43837 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 D72 1 0.56319 0.56047 -0.17454 0.17442 0.15712 D76 R18 D43 D20 D34 1 -0.15615 -0.12389 0.11787 -0.11745 -0.11227 RFO step: Lambda0=7.102957605D-07 Lambda=-2.97591152D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01109579 RMS(Int)= 0.00008301 Iteration 2 RMS(Cart)= 0.00009585 RMS(Int)= 0.00002975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00002 0.00000 0.00125 0.00124 2.86314 R2 2.94313 0.00001 0.00000 0.00042 0.00040 2.94353 R3 2.07629 0.00001 0.00000 -0.00017 -0.00017 2.07612 R4 2.07557 0.00002 0.00000 -0.00019 -0.00019 2.07539 R5 2.61273 -0.00016 0.00000 0.00143 0.00144 2.61418 R6 2.05772 0.00001 0.00000 0.00010 0.00010 2.05782 R7 4.36200 -0.00004 0.00000 -0.03242 -0.03242 4.32957 R8 2.86220 0.00001 0.00000 -0.00078 -0.00079 2.86141 R9 2.61317 -0.00007 0.00000 -0.00123 -0.00122 2.61195 R10 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R11 4.34303 -0.00001 0.00000 0.02510 0.02510 4.36812 R12 2.07630 0.00000 0.00000 0.00015 0.00015 2.07645 R13 2.07531 0.00003 0.00000 0.00040 0.00040 2.07571 R14 2.05429 0.00000 0.00000 -0.00008 -0.00008 2.05422 R15 2.66799 -0.00015 0.00000 -0.00082 -0.00079 2.66720 R16 2.05425 0.00000 0.00000 0.00010 0.00010 2.05436 R17 2.04372 -0.00002 0.00000 -0.00062 -0.00062 2.04310 R18 2.61476 -0.00034 0.00000 -0.00049 -0.00050 2.61426 R19 2.63485 -0.00084 0.00000 -0.00595 -0.00595 2.62890 R20 2.04333 -0.00001 0.00000 0.00066 0.00066 2.04399 R21 2.63434 -0.00106 0.00000 0.00001 0.00001 2.63435 R22 2.68426 -0.00002 0.00000 -0.00085 -0.00085 2.68341 R23 2.68516 -0.00033 0.00000 0.00014 0.00014 2.68530 R24 2.06690 -0.00020 0.00000 -0.00049 -0.00049 2.06642 R25 2.08628 0.00033 0.00000 0.00107 0.00107 2.08735 A1 1.96946 -0.00004 0.00000 -0.00012 -0.00026 1.96921 A2 1.88657 0.00002 0.00000 -0.00179 -0.00176 1.88481 A3 1.92219 0.00001 0.00000 0.00089 0.00093 1.92312 A4 1.90557 0.00001 0.00000 0.00030 0.00035 1.90591 A5 1.93683 0.00002 0.00000 -0.00049 -0.00046 1.93637 A6 1.83777 -0.00001 0.00000 0.00127 0.00125 1.83902 A7 2.10781 0.00005 0.00000 -0.00459 -0.00470 2.10311 A8 2.02337 -0.00003 0.00000 -0.00025 -0.00026 2.02311 A9 1.63946 0.00005 0.00000 0.00903 0.00904 1.64850 A10 2.07790 -0.00003 0.00000 -0.00142 -0.00143 2.07647 A11 1.69624 -0.00005 0.00000 0.00724 0.00727 1.70351 A12 1.73721 0.00001 0.00000 -0.00109 -0.00109 1.73612 A13 2.10409 0.00006 0.00000 0.00476 0.00467 2.10875 A14 2.02357 -0.00003 0.00000 0.00068 0.00067 2.02425 A15 1.64659 0.00004 0.00000 -0.00742 -0.00741 1.63918 A16 2.07736 -0.00002 0.00000 0.00024 0.00023 2.07758 A17 1.70099 -0.00008 0.00000 -0.00679 -0.00676 1.69423 A18 1.73506 0.00001 0.00000 0.00082 0.00083 1.73589 A19 1.96963 -0.00006 0.00000 -0.00048 -0.00061 1.96903 A20 1.90550 0.00002 0.00000 -0.00031 -0.00027 1.90523 A21 1.93639 0.00003 0.00000 0.00066 0.00069 1.93708 A22 1.88452 0.00003 0.00000 0.00255 0.00259 1.88711 A23 1.92354 0.00001 0.00000 -0.00109 -0.00105 1.92250 A24 1.83879 -0.00002 0.00000 -0.00131 -0.00133 1.83746 A25 2.09617 0.00000 0.00000 0.00122 0.00123 2.09740 A26 2.06966 0.00002 0.00000 -0.00203 -0.00205 2.06761 A27 2.09008 -0.00002 0.00000 0.00052 0.00053 2.09062 A28 2.06860 -0.00001 0.00000 0.00165 0.00163 2.07022 A29 2.09697 0.00002 0.00000 -0.00082 -0.00082 2.09616 A30 2.09006 0.00000 0.00000 -0.00011 -0.00010 2.08995 A31 1.54919 -0.00002 0.00000 -0.01096 -0.01092 1.53827 A32 1.87011 0.00003 0.00000 -0.00668 -0.00672 1.86339 A33 1.78510 -0.00022 0.00000 -0.00011 -0.00008 1.78502 A34 2.21957 0.00003 0.00000 0.00517 0.00507 2.22464 A35 2.03122 -0.00002 0.00000 0.00331 0.00325 2.03447 A36 1.90136 0.00009 0.00000 0.00166 0.00162 1.90298 A37 1.86630 -0.00001 0.00000 0.00699 0.00695 1.87325 A38 1.54252 0.00002 0.00000 0.00987 0.00992 1.55244 A39 1.78912 -0.00027 0.00000 -0.00272 -0.00269 1.78643 A40 2.22277 -0.00002 0.00000 -0.00569 -0.00577 2.21700 A41 1.90122 0.00020 0.00000 -0.00092 -0.00094 1.90028 A42 2.03217 -0.00008 0.00000 -0.00153 -0.00157 2.03060 A43 1.84776 -0.00025 0.00000 -0.00050 -0.00051 1.84725 A44 1.84743 -0.00019 0.00000 -0.00116 -0.00117 1.84626 A45 1.87278 0.00004 0.00000 -0.00003 -0.00004 1.87274 A46 1.91523 -0.00034 0.00000 -0.00199 -0.00199 1.91324 A47 1.91371 0.00042 0.00000 0.00454 0.00454 1.91825 A48 1.91419 -0.00024 0.00000 -0.00358 -0.00358 1.91061 A49 1.91468 0.00032 0.00000 0.00365 0.00364 1.91832 A50 1.93230 -0.00020 0.00000 -0.00250 -0.00250 1.92980 D1 -0.53801 0.00000 0.00000 -0.02717 -0.02717 -0.56517 D2 3.01143 0.00001 0.00000 -0.01053 -0.01054 3.00089 D3 1.22080 -0.00002 0.00000 -0.01389 -0.01392 1.20688 D4 1.57108 0.00000 0.00000 -0.02810 -0.02809 1.54299 D5 -1.16266 0.00001 0.00000 -0.01146 -0.01147 -1.17413 D6 -2.95330 -0.00002 0.00000 -0.01482 -0.01485 -2.96814 D7 -2.71296 0.00000 0.00000 -0.02711 -0.02709 -2.74005 D8 0.83648 0.00001 0.00000 -0.01047 -0.01046 0.82601 D9 -0.95415 -0.00002 0.00000 -0.01383 -0.01384 -0.96800 D10 -0.01436 0.00001 0.00000 0.03149 0.03148 0.01712 D11 2.08133 0.00002 0.00000 0.03418 0.03417 2.11550 D12 -2.18287 0.00003 0.00000 0.03277 0.03279 -2.15009 D13 -2.11259 0.00000 0.00000 0.03362 0.03363 -2.07896 D14 -0.01689 0.00002 0.00000 0.03631 0.03631 0.01942 D15 2.00209 0.00002 0.00000 0.03491 0.03493 2.03702 D16 2.15257 0.00000 0.00000 0.03218 0.03216 2.18473 D17 -2.03492 0.00002 0.00000 0.03487 0.03485 -2.00007 D18 -0.01594 0.00002 0.00000 0.03347 0.03347 0.01753 D19 -2.81463 0.00002 0.00000 0.01048 0.01046 -2.80417 D20 0.57629 0.00001 0.00000 0.01171 0.01168 0.58797 D21 -0.09336 0.00001 0.00000 -0.00643 -0.00643 -0.09979 D22 -2.98562 0.00000 0.00000 -0.00520 -0.00521 -2.99083 D23 1.74156 -0.00002 0.00000 -0.00370 -0.00369 1.73787 D24 -1.15070 -0.00003 0.00000 -0.00247 -0.00247 -1.15317 D25 -1.12392 -0.00002 0.00000 -0.00759 -0.00762 -1.13154 D26 1.12315 -0.00003 0.00000 -0.00857 -0.00854 1.11461 D27 -3.12258 -0.00012 0.00000 -0.00806 -0.00805 -3.13063 D28 1.00020 0.00003 0.00000 -0.00940 -0.00943 0.99077 D29 -3.03592 0.00002 0.00000 -0.01039 -0.01035 -3.04627 D30 -0.99846 -0.00007 0.00000 -0.00987 -0.00986 -1.00832 D31 3.11496 -0.00001 0.00000 -0.00918 -0.00921 3.10575 D32 -0.92115 -0.00001 0.00000 -0.01016 -0.01014 -0.93129 D33 1.11630 -0.00011 0.00000 -0.00965 -0.00964 1.10666 D34 0.56101 -0.00003 0.00000 -0.02473 -0.02474 0.53627 D35 -1.54669 -0.00003 0.00000 -0.02578 -0.02579 -1.57248 D36 2.73656 -0.00003 0.00000 -0.02506 -0.02509 2.71147 D37 -2.99900 0.00000 0.00000 -0.01032 -0.01031 -3.00931 D38 1.17648 0.00000 0.00000 -0.01137 -0.01135 1.16512 D39 -0.82346 0.00000 0.00000 -0.01065 -0.01065 -0.83411 D40 -1.20709 0.00003 0.00000 -0.01309 -0.01307 -1.22016 D41 2.96839 0.00002 0.00000 -0.01414 -0.01412 2.95427 D42 0.96845 0.00002 0.00000 -0.01342 -0.01341 0.95504 D43 -0.58347 0.00001 0.00000 0.00898 0.00901 -0.57446 D44 2.80872 0.00000 0.00000 0.00582 0.00584 2.81456 D45 2.98920 -0.00002 0.00000 -0.00602 -0.00600 2.98320 D46 0.09821 -0.00003 0.00000 -0.00918 -0.00917 0.08904 D47 1.15408 0.00002 0.00000 -0.00291 -0.00293 1.15116 D48 -1.73691 0.00001 0.00000 -0.00607 -0.00609 -1.74300 D49 -1.11687 0.00002 0.00000 -0.00727 -0.00730 -1.12417 D50 1.13009 0.00005 0.00000 -0.00736 -0.00734 1.12275 D51 3.12861 0.00007 0.00000 -0.00811 -0.00812 3.12049 D52 3.04383 -0.00004 0.00000 -0.00950 -0.00952 3.03431 D53 -0.99239 -0.00001 0.00000 -0.00959 -0.00956 -1.00196 D54 1.00612 0.00001 0.00000 -0.01033 -0.01034 0.99578 D55 0.92888 0.00000 0.00000 -0.00811 -0.00813 0.92075 D56 -3.10734 0.00003 0.00000 -0.00820 -0.00817 -3.11551 D57 -1.10883 0.00005 0.00000 -0.00894 -0.00894 -1.11777 D58 -0.00021 -0.00002 0.00000 -0.00306 -0.00306 -0.00327 D59 2.89181 0.00000 0.00000 -0.00002 -0.00002 2.89179 D60 -2.89336 -0.00003 0.00000 -0.00194 -0.00195 -2.89531 D61 -0.00134 -0.00001 0.00000 0.00110 0.00110 -0.00024 D62 -0.00469 -0.00001 0.00000 0.01118 0.01119 0.00650 D63 -1.77194 -0.00003 0.00000 -0.00527 -0.00522 -1.77716 D64 1.91703 -0.00023 0.00000 0.01098 0.01098 1.92802 D65 1.77319 0.00000 0.00000 -0.00668 -0.00673 1.76646 D66 0.00594 -0.00002 0.00000 -0.02314 -0.02314 -0.01719 D67 -2.58827 -0.00022 0.00000 -0.00689 -0.00693 -2.59520 D68 -1.92368 0.00019 0.00000 0.01375 0.01375 -1.90992 D69 2.59226 0.00017 0.00000 -0.00271 -0.00265 2.58961 D70 -0.00195 -0.00004 0.00000 0.01354 0.01355 0.01160 D71 -2.16036 -0.00014 0.00000 -0.00535 -0.00532 -2.16567 D72 2.46867 0.00000 0.00000 0.00642 0.00641 2.47508 D73 -0.18488 -0.00017 0.00000 -0.01228 -0.01229 -0.19717 D74 2.16106 0.00015 0.00000 -0.00277 -0.00280 2.15826 D75 0.18804 0.00021 0.00000 -0.00901 -0.00900 0.17905 D76 -2.47329 0.00002 0.00000 0.00674 0.00678 -2.46652 D77 -0.30096 -0.00032 0.00000 0.00140 0.00141 -0.29955 D78 -2.37972 0.00013 0.00000 0.00682 0.00682 -2.37289 D79 1.77754 0.00032 0.00000 0.00828 0.00829 1.78583 D80 0.29973 0.00030 0.00000 0.00669 0.00669 0.30642 D81 2.37917 -0.00022 0.00000 0.00230 0.00230 2.38146 D82 -1.77814 -0.00041 0.00000 -0.00077 -0.00077 -1.77891 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.053885 0.001800 NO RMS Displacement 0.011095 0.001200 NO Predicted change in Energy=-1.486186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116152 0.778664 -0.605559 2 6 0 -1.100961 1.364125 0.354737 3 6 0 -1.115330 -1.368556 0.361961 4 6 0 -2.114607 -0.778975 -0.610979 5 1 0 -3.110933 1.137965 -0.308375 6 1 0 -1.953690 1.174958 -1.616848 7 1 0 -3.114627 -1.141591 -0.335565 8 1 0 -1.933663 -1.168680 -1.621875 9 6 0 -0.783593 0.704970 1.528827 10 1 0 -0.315949 1.244060 2.348800 11 6 0 -0.789413 -0.706435 1.530638 12 1 0 -0.325812 -1.246671 2.352249 13 1 0 -0.978692 -2.447605 0.310124 14 1 0 -0.962366 2.442906 0.301417 15 6 0 0.720922 -0.693545 -0.869144 16 1 0 0.390357 -1.354311 -1.658468 17 6 0 0.713174 0.689836 -0.871412 18 1 0 0.386906 1.338021 -1.673495 19 8 0 1.780855 1.148136 -0.101111 20 8 0 1.781481 -1.139997 -0.087345 21 6 0 2.579922 0.006510 0.171984 22 1 0 2.880055 0.011393 1.223478 23 1 0 3.467850 0.003009 -0.485033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.558964 2.732729 0.000000 4 C 1.557650 2.559876 1.514191 0.000000 5 H 1.098638 2.128581 3.273291 2.181490 0.000000 6 H 1.098247 2.156404 3.329865 2.203525 1.747192 7 H 2.181107 3.287854 2.129612 1.098809 2.279722 8 H 2.204167 3.318959 2.155279 1.098418 2.903767 9 C 2.517290 1.383363 2.402319 2.924459 2.996550 10 H 3.490783 2.146380 3.378210 4.011002 3.857950 11 C 2.920461 2.401463 1.382183 2.519508 3.489017 12 H 4.006986 3.377450 2.144631 3.492742 4.530157 13 H 3.541343 3.813952 1.088900 2.218797 4.217264 14 H 2.218902 1.088953 3.815011 3.541277 2.586708 15 C 3.207159 3.008513 2.311511 2.848539 4.283925 16 H 3.455545 3.696880 2.519808 2.775444 4.504801 17 C 2.843176 2.291111 3.016888 3.197120 3.891224 18 H 2.778249 2.515582 3.704775 3.445023 3.760114 19 O 3.946852 2.925630 3.864720 4.375882 4.896187 20 O 4.375083 3.843766 2.940345 3.947661 5.401267 21 C 4.822231 3.927521 3.947377 4.823756 5.822094 22 H 5.375516 4.293377 4.313881 5.379272 6.285514 23 H 5.638904 4.840648 4.858407 5.638367 6.678302 6 7 8 9 10 6 H 0.000000 7 H 2.890650 0.000000 8 H 2.343729 1.746426 0.000000 9 C 3.388994 3.509910 3.841894 0.000000 10 H 4.291076 4.552993 4.919815 1.087045 0.000000 11 C 3.847317 3.013087 3.385456 1.411419 2.167485 12 H 4.926257 3.874646 4.287765 2.167139 2.490754 13 H 4.217441 2.585499 2.506041 3.385562 4.268937 14 H 2.504027 4.229254 4.205475 2.135162 2.459037 15 C 3.347225 3.898319 2.799853 3.157479 3.896740 16 H 3.448694 3.752364 2.331709 3.972108 4.827898 17 C 2.811259 4.277068 3.320093 2.828725 3.425788 18 H 2.346953 4.494359 3.416322 3.467807 4.084323 19 O 4.030509 5.409580 4.634436 3.070746 3.226120 20 O 4.652945 4.902396 4.019689 3.549017 4.002218 21 C 5.011869 5.831263 4.997144 3.693522 3.828333 22 H 5.725943 6.300492 5.714936 3.741204 3.605588 23 H 5.661056 6.682922 5.642836 4.756379 4.887530 11 12 13 14 15 11 C 0.000000 12 H 1.087119 0.000000 13 H 2.134749 2.457391 0.000000 14 H 3.385151 4.268969 4.890546 0.000000 15 C 2.835531 3.432051 2.712211 3.747132 0.000000 16 H 3.461502 4.075578 2.635326 4.482172 1.081164 17 C 3.158668 3.901479 3.755260 2.693736 1.383405 18 H 3.978693 4.836861 4.486711 2.634688 2.210387 19 O 3.564873 4.023943 4.551216 3.060019 2.259452 20 O 3.068443 3.225474 3.079996 4.529573 1.391156 21 C 3.702250 3.842826 4.324986 4.301231 2.242745 22 H 3.751617 3.624146 4.665921 4.639682 3.088343 23 H 4.763458 4.899361 5.139020 5.118438 2.859780 16 17 18 19 20 16 H 0.000000 17 C 2.214092 0.000000 18 H 2.692376 1.081634 0.000000 19 O 3.259000 1.394039 2.109868 0.000000 20 O 2.109403 2.259276 3.255962 2.288175 0.000000 21 C 3.161737 2.245075 3.160385 1.420000 1.420999 22 H 4.045906 3.089373 4.045762 2.062756 2.061752 23 H 3.562334 2.865180 3.561869 2.074768 2.075683 21 22 23 21 C 0.000000 22 H 1.093500 0.000000 23 H 1.104581 1.806815 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 2.080734 -0.790176 -0.699657 2 6 0 1.091945 -1.364659 0.294230 3 6 0 1.114813 1.367932 0.279049 4 6 0 2.083763 0.767369 -0.717562 5 1 0 3.082593 -1.150350 -0.428438 6 1 0 1.887913 -1.193969 -1.702612 7 1 0 3.092420 1.128894 -0.474063 8 1 0 1.874865 1.149608 -1.725915 9 6 0 0.810641 -0.695152 1.471652 10 1 0 0.365253 -1.226171 2.309097 11 6 0 0.820797 0.716197 1.461938 12 1 0 0.382774 1.264464 2.292219 13 1 0 0.980012 2.446975 0.222499 14 1 0 0.948592 -2.443371 0.253615 15 6 0 -0.758289 0.689152 -0.893055 16 1 0 -0.448667 1.342535 -1.696884 17 6 0 -0.754809 -0.694221 -0.884414 18 1 0 -0.453826 -1.349829 -1.690342 19 8 0 -1.801171 -1.142888 -0.079945 20 8 0 -1.794452 1.145272 -0.084578 21 6 0 -2.588543 0.003480 0.206913 22 1 0 -2.858179 0.007941 1.266639 23 1 0 -3.495071 0.004654 -0.424200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534598 0.9985887 0.9270311 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1019796308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004638 0.000178 0.001869 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578128 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204554 0.000042543 -0.000012640 2 6 -0.000222643 -0.000080815 0.000202791 3 6 0.000238619 -0.000120746 -0.000195842 4 6 -0.000170550 0.000043015 -0.000014325 5 1 -0.000017343 -0.000001495 -0.000006794 6 1 0.000006679 -0.000001520 -0.000011706 7 1 0.000027277 -0.000009777 0.000007775 8 1 0.000000520 0.000011953 0.000016746 9 6 0.000075129 0.000074487 -0.000178418 10 1 0.000060347 -0.000011305 -0.000027971 11 6 -0.000082228 0.000039468 0.000197494 12 1 -0.000017172 -0.000005583 0.000001301 13 1 -0.000098713 -0.000020193 0.000064174 14 1 0.000072557 -0.000015515 -0.000039195 15 6 -0.000805691 0.000033496 0.000131991 16 1 0.000059173 0.000045221 -0.000099014 17 6 0.000458464 0.000055709 -0.000458982 18 1 -0.000089410 0.000029647 0.000075306 19 8 -0.000379047 -0.000032303 0.000104992 20 8 0.000590493 0.000025405 0.000022126 21 6 0.000122786 -0.000119854 0.000213183 22 1 0.000028868 0.000065583 0.000041657 23 1 -0.000062668 -0.000047421 -0.000034651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805691 RMS 0.000175147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501022 RMS 0.000063767 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00005 0.00081 0.00280 0.00421 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02370 0.02528 0.02835 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05473 0.07201 0.07201 0.07503 Eigenvalues --- 0.07546 0.07937 0.08524 0.09188 0.09435 Eigenvalues --- 0.09537 0.10067 0.10657 0.10958 0.11803 Eigenvalues --- 0.11868 0.12628 0.14564 0.18598 0.18976 Eigenvalues --- 0.23112 0.25511 0.25740 0.25892 0.28657 Eigenvalues --- 0.29144 0.29885 0.30412 0.31509 0.31908 Eigenvalues --- 0.31950 0.32734 0.33956 0.35266 0.35273 Eigenvalues --- 0.35972 0.36063 0.37220 0.38792 0.39076 Eigenvalues --- 0.41528 0.41574 0.43836 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 D76 1 0.56227 0.56101 -0.17547 0.17471 -0.15406 D72 R18 D43 D20 D34 1 0.15380 -0.12385 0.11816 -0.11731 -0.11219 RFO step: Lambda0=1.989517225D-09 Lambda=-2.33828245D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01651101 RMS(Int)= 0.00018041 Iteration 2 RMS(Cart)= 0.00021803 RMS(Int)= 0.00005557 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.00008 0.00000 -0.00146 -0.00143 2.86171 R2 2.94353 0.00003 0.00000 -0.00004 0.00004 2.94357 R3 2.07612 0.00001 0.00000 0.00054 0.00054 2.07667 R4 2.07539 0.00001 0.00000 -0.00047 -0.00047 2.07492 R5 2.61418 -0.00012 0.00000 -0.00267 -0.00270 2.61148 R6 2.05782 0.00000 0.00000 -0.00032 -0.00032 2.05750 R7 4.32957 -0.00005 0.00000 0.02965 0.02965 4.35922 R8 2.86141 0.00008 0.00000 0.00132 0.00135 2.86276 R9 2.61195 0.00012 0.00000 0.00259 0.00257 2.61452 R10 2.05772 0.00000 0.00000 0.00031 0.00031 2.05804 R11 4.36812 -0.00001 0.00000 -0.03077 -0.03078 4.33735 R12 2.07645 -0.00002 0.00000 -0.00054 -0.00054 2.07591 R13 2.07571 -0.00002 0.00000 0.00039 0.00039 2.07610 R14 2.05422 0.00000 0.00000 0.00021 0.00021 2.05443 R15 2.66720 0.00002 0.00000 0.00013 0.00008 2.66727 R16 2.05436 0.00000 0.00000 -0.00026 -0.00026 2.05410 R17 2.04310 0.00003 0.00000 0.00081 0.00081 2.04392 R18 2.61426 -0.00003 0.00000 -0.00003 -0.00003 2.61422 R19 2.62890 0.00050 0.00000 0.00599 0.00599 2.63489 R20 2.04399 -0.00001 0.00000 -0.00079 -0.00079 2.04321 R21 2.63435 -0.00010 0.00000 -0.00331 -0.00330 2.63105 R22 2.68341 0.00014 0.00000 0.00229 0.00227 2.68568 R23 2.68530 -0.00005 0.00000 -0.00223 -0.00225 2.68305 R24 2.06642 0.00005 0.00000 0.00015 0.00015 2.06657 R25 2.08735 -0.00003 0.00000 -0.00011 -0.00011 2.08724 A1 1.96921 0.00003 0.00000 0.00078 0.00057 1.96978 A2 1.88481 -0.00001 0.00000 -0.00286 -0.00281 1.88201 A3 1.92312 0.00000 0.00000 0.00271 0.00277 1.92589 A4 1.90591 -0.00002 0.00000 -0.00118 -0.00112 1.90479 A5 1.93637 -0.00001 0.00000 0.00000 0.00005 1.93642 A6 1.83902 0.00001 0.00000 0.00040 0.00037 1.83939 A7 2.10311 0.00004 0.00000 -0.00195 -0.00202 2.10109 A8 2.02311 0.00000 0.00000 0.00330 0.00338 2.02649 A9 1.64850 -0.00001 0.00000 0.00207 0.00199 1.65049 A10 2.07647 -0.00001 0.00000 0.00216 0.00211 2.07858 A11 1.70351 0.00000 0.00000 -0.00522 -0.00518 1.69834 A12 1.73612 -0.00004 0.00000 -0.00510 -0.00508 1.73104 A13 2.10875 -0.00003 0.00000 0.00227 0.00220 2.11095 A14 2.02425 0.00002 0.00000 -0.00312 -0.00304 2.02120 A15 1.63918 -0.00001 0.00000 -0.00197 -0.00205 1.63713 A16 2.07758 0.00000 0.00000 -0.00225 -0.00230 2.07528 A17 1.69423 -0.00002 0.00000 0.00402 0.00407 1.69830 A18 1.73589 0.00007 0.00000 0.00574 0.00576 1.74165 A19 1.96903 -0.00003 0.00000 -0.00102 -0.00122 1.96781 A20 1.90523 0.00002 0.00000 0.00139 0.00145 1.90668 A21 1.93708 0.00001 0.00000 -0.00005 0.00001 1.93709 A22 1.88711 0.00000 0.00000 0.00294 0.00300 1.89011 A23 1.92250 0.00000 0.00000 -0.00268 -0.00262 1.91988 A24 1.83746 0.00000 0.00000 -0.00040 -0.00042 1.83704 A25 2.09740 -0.00002 0.00000 0.00049 0.00051 2.09790 A26 2.06761 0.00005 0.00000 0.00134 0.00129 2.06890 A27 2.09062 -0.00003 0.00000 -0.00057 -0.00055 2.09007 A28 2.07022 -0.00004 0.00000 -0.00132 -0.00138 2.06884 A29 2.09616 0.00001 0.00000 -0.00082 -0.00080 2.09535 A30 2.08995 0.00003 0.00000 0.00041 0.00043 2.09038 A31 1.53827 0.00005 0.00000 0.00820 0.00829 1.54655 A32 1.86339 0.00003 0.00000 0.00826 0.00819 1.87158 A33 1.78502 0.00007 0.00000 0.00844 0.00848 1.79350 A34 2.22464 -0.00004 0.00000 -0.00594 -0.00614 2.21850 A35 2.03447 0.00007 0.00000 -0.00260 -0.00275 2.03172 A36 1.90298 -0.00009 0.00000 -0.00436 -0.00436 1.89861 A37 1.87325 -0.00001 0.00000 -0.00823 -0.00830 1.86494 A38 1.55244 -0.00002 0.00000 -0.00702 -0.00692 1.54552 A39 1.78643 -0.00012 0.00000 -0.01120 -0.01116 1.77527 A40 2.21700 0.00004 0.00000 0.00708 0.00690 2.22390 A41 1.90028 0.00003 0.00000 0.00371 0.00367 1.90395 A42 2.03060 0.00001 0.00000 0.00352 0.00335 2.03395 A43 1.84725 0.00014 0.00000 -0.00132 -0.00132 1.84593 A44 1.84626 0.00002 0.00000 0.00176 0.00176 1.84801 A45 1.87274 -0.00008 0.00000 -0.00061 -0.00063 1.87211 A46 1.91324 0.00003 0.00000 -0.00197 -0.00197 1.91128 A47 1.91825 -0.00001 0.00000 -0.00058 -0.00057 1.91768 A48 1.91061 0.00008 0.00000 0.00328 0.00328 1.91389 A49 1.91832 -0.00004 0.00000 -0.00089 -0.00088 1.91744 A50 1.92980 0.00002 0.00000 0.00074 0.00074 1.93054 D1 -0.56517 0.00003 0.00000 -0.02304 -0.02305 -0.58822 D2 3.00089 -0.00002 0.00000 -0.03237 -0.03238 2.96852 D3 1.20688 0.00003 0.00000 -0.02831 -0.02831 1.17857 D4 1.54299 0.00002 0.00000 -0.02600 -0.02601 1.51698 D5 -1.17413 -0.00004 0.00000 -0.03532 -0.03534 -1.20947 D6 -2.96814 0.00002 0.00000 -0.03126 -0.03127 -2.99942 D7 -2.74005 0.00002 0.00000 -0.02568 -0.02567 -2.76572 D8 0.82601 -0.00004 0.00000 -0.03501 -0.03500 0.79101 D9 -0.96800 0.00002 0.00000 -0.03095 -0.03094 -0.99893 D10 0.01712 -0.00003 0.00000 0.03500 0.03500 0.05212 D11 2.11550 -0.00003 0.00000 0.03902 0.03901 2.15451 D12 -2.15009 -0.00001 0.00000 0.03934 0.03935 -2.11073 D13 -2.07896 -0.00002 0.00000 0.03893 0.03894 -2.04002 D14 0.01942 -0.00002 0.00000 0.04295 0.04295 0.06237 D15 2.03702 0.00000 0.00000 0.04326 0.04330 2.08032 D16 2.18473 -0.00001 0.00000 0.03915 0.03913 2.22387 D17 -2.00007 -0.00001 0.00000 0.04317 0.04314 -1.95693 D18 0.01753 0.00001 0.00000 0.04349 0.04349 0.06101 D19 -2.80417 -0.00004 0.00000 -0.00097 -0.00101 -2.80518 D20 0.58797 -0.00005 0.00000 -0.00652 -0.00656 0.58141 D21 -0.09979 0.00002 0.00000 0.00886 0.00886 -0.09093 D22 -2.99083 0.00001 0.00000 0.00331 0.00331 -2.98752 D23 1.73787 -0.00004 0.00000 0.00028 0.00031 1.73818 D24 -1.15317 -0.00005 0.00000 -0.00527 -0.00524 -1.15841 D25 -1.13154 -0.00003 0.00000 -0.01126 -0.01110 -1.14264 D26 1.11461 0.00000 0.00000 -0.00824 -0.00816 1.10645 D27 -3.13063 -0.00001 0.00000 -0.00729 -0.00723 -3.13786 D28 0.99077 0.00000 0.00000 -0.01375 -0.01366 0.97711 D29 -3.04627 0.00003 0.00000 -0.01072 -0.01072 -3.05699 D30 -1.00832 0.00003 0.00000 -0.00977 -0.00979 -1.01811 D31 3.10575 -0.00002 0.00000 -0.01424 -0.01414 3.09161 D32 -0.93129 0.00001 0.00000 -0.01122 -0.01120 -0.94249 D33 1.10666 0.00000 0.00000 -0.01026 -0.01026 1.09640 D34 0.53627 0.00001 0.00000 -0.02406 -0.02406 0.51221 D35 -1.57248 -0.00001 0.00000 -0.02718 -0.02717 -1.59965 D36 2.71147 -0.00001 0.00000 -0.02693 -0.02694 2.68453 D37 -3.00931 -0.00003 0.00000 -0.03289 -0.03288 -3.04219 D38 1.16512 -0.00004 0.00000 -0.03601 -0.03599 1.12914 D39 -0.83411 -0.00004 0.00000 -0.03575 -0.03576 -0.86987 D40 -1.22016 0.00004 0.00000 -0.02799 -0.02799 -1.24815 D41 2.95427 0.00003 0.00000 -0.03111 -0.03110 2.92318 D42 0.95504 0.00003 0.00000 -0.03086 -0.03087 0.92417 D43 -0.57446 -0.00002 0.00000 -0.00537 -0.00533 -0.57979 D44 2.81456 0.00001 0.00000 0.00240 0.00243 2.81700 D45 2.98320 0.00001 0.00000 0.00387 0.00388 2.98708 D46 0.08904 0.00004 0.00000 0.01164 0.01164 0.10068 D47 1.15116 -0.00006 0.00000 -0.00471 -0.00473 1.14643 D48 -1.74300 -0.00003 0.00000 0.00306 0.00303 -1.73997 D49 -1.12417 -0.00001 0.00000 -0.00986 -0.00995 -1.13412 D50 1.12275 -0.00003 0.00000 -0.01158 -0.01173 1.11102 D51 3.12049 -0.00009 0.00000 -0.00968 -0.00975 3.11074 D52 3.03431 0.00003 0.00000 -0.01244 -0.01245 3.02186 D53 -1.00196 0.00001 0.00000 -0.01415 -0.01423 -1.01618 D54 0.99578 -0.00006 0.00000 -0.01225 -0.01224 0.98354 D55 0.92075 0.00002 0.00000 -0.01258 -0.01260 0.90815 D56 -3.11551 0.00000 0.00000 -0.01429 -0.01438 -3.12989 D57 -1.11777 -0.00006 0.00000 -0.01239 -0.01240 -1.13017 D58 -0.00327 0.00006 0.00000 0.02038 0.02038 0.01711 D59 2.89179 0.00002 0.00000 0.01246 0.01246 2.90425 D60 -2.89531 0.00004 0.00000 0.01470 0.01470 -2.88061 D61 -0.00024 0.00001 0.00000 0.00678 0.00678 0.00654 D62 0.00650 0.00002 0.00000 0.01637 0.01637 0.02286 D63 -1.77716 0.00004 0.00000 0.02928 0.02937 -1.74778 D64 1.92802 -0.00011 0.00000 0.00123 0.00124 1.92926 D65 1.76646 0.00009 0.00000 0.03158 0.03148 1.79794 D66 -0.01719 0.00011 0.00000 0.04449 0.04449 0.02729 D67 -2.59520 -0.00004 0.00000 0.01644 0.01636 -2.57885 D68 -1.90992 -0.00003 0.00000 0.00470 0.00469 -1.90523 D69 2.58961 -0.00001 0.00000 0.01761 0.01770 2.60730 D70 0.01160 -0.00016 0.00000 -0.01044 -0.01044 0.00116 D71 -2.16567 0.00011 0.00000 -0.00517 -0.00512 -2.17080 D72 2.47508 0.00000 0.00000 -0.01827 -0.01829 2.45679 D73 -0.19717 0.00014 0.00000 0.00639 0.00637 -0.19080 D74 2.15826 0.00004 0.00000 -0.00347 -0.00351 2.15475 D75 0.17905 0.00010 0.00000 0.00959 0.00961 0.18866 D76 -2.46652 -0.00004 0.00000 -0.01637 -0.01635 -2.48286 D77 -0.29955 -0.00002 0.00000 -0.00550 -0.00550 -0.30505 D78 -2.37289 -0.00008 0.00000 -0.00798 -0.00798 -2.38087 D79 1.78583 -0.00012 0.00000 -0.00726 -0.00726 1.77857 D80 0.30642 -0.00011 0.00000 -0.00033 -0.00033 0.30610 D81 2.38146 -0.00008 0.00000 -0.00123 -0.00124 2.38023 D82 -1.77891 -0.00002 0.00000 0.00123 0.00123 -1.77768 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.075516 0.001800 NO RMS Displacement 0.016510 0.001200 NO Predicted change in Energy=-1.219995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125523 0.784407 -0.593345 2 6 0 -1.101426 1.367821 0.357501 3 6 0 -1.115179 -1.364843 0.358517 4 6 0 -2.105333 -0.772844 -0.623354 5 1 0 -3.118540 1.125628 -0.269121 6 1 0 -1.989952 1.198268 -1.601283 7 1 0 -3.105832 -1.152762 -0.375527 8 1 0 -1.897842 -1.144219 -1.636270 9 6 0 -0.777322 0.706970 1.527108 10 1 0 -0.300926 1.243060 2.344152 11 6 0 -0.794574 -0.704379 1.531202 12 1 0 -0.336887 -1.247339 2.354152 13 1 0 -0.989786 -2.445662 0.311897 14 1 0 -0.952177 2.444743 0.299104 15 6 0 0.716858 -0.706630 -0.857399 16 1 0 0.399850 -1.374362 -1.647009 17 6 0 0.716130 0.676513 -0.883431 18 1 0 0.378167 1.318364 -1.685205 19 8 0 1.778055 1.146921 -0.115641 20 8 0 1.781857 -1.140249 -0.068794 21 6 0 2.579286 0.009240 0.173375 22 1 0 2.881354 0.032714 1.224148 23 1 0 3.465478 -0.003172 -0.485773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514349 0.000000 3 C 2.558538 2.732699 0.000000 4 C 1.557672 2.559756 1.514906 0.000000 5 H 1.098925 2.126044 3.257274 2.180887 0.000000 6 H 1.097999 2.157559 3.342991 2.203394 1.747468 7 H 2.181988 3.302773 2.132252 1.098523 2.280909 8 H 2.204344 3.304504 2.154162 1.098623 2.917432 9 C 2.513954 1.381936 2.402533 2.928814 2.980439 10 H 3.488324 2.145495 3.377412 4.015700 3.844729 11 C 2.915752 2.401196 1.383542 2.522873 3.462789 12 H 4.001868 3.377898 2.145252 3.495438 4.500015 13 H 3.541569 3.815389 1.089067 2.217535 4.198011 14 H 2.220342 1.088782 3.813535 3.540278 2.599245 15 C 3.220567 3.014214 2.295225 2.832654 4.291098 16 H 3.485399 3.713685 2.513472 2.772298 4.530739 17 C 2.858458 2.306800 3.010525 3.182598 3.909447 18 H 2.783116 2.522753 3.688696 3.415912 3.777486 19 O 3.949372 2.926443 3.860646 4.361648 4.899046 20 O 4.387149 3.845186 2.936980 3.943700 5.402612 21 C 4.829490 3.927758 3.946068 4.815816 5.823002 22 H 5.379326 4.289070 4.321430 5.378591 6.278778 23 H 5.647225 4.842246 4.852772 5.625412 6.683594 6 7 8 9 10 6 H 0.000000 7 H 2.876632 0.000000 8 H 2.344559 1.746078 0.000000 9 C 3.390970 3.535616 3.832679 0.000000 10 H 4.292001 4.583024 4.908462 1.087155 0.000000 11 C 3.855056 3.029616 3.382830 1.411461 2.167278 12 H 4.935493 3.889364 4.286104 2.167328 2.490678 13 H 4.235425 2.573285 2.512703 3.385405 4.267465 14 H 2.498429 4.246810 4.185762 2.135046 2.459755 15 C 3.392466 3.878685 2.763111 3.149082 3.884213 16 H 3.511648 3.735717 2.309214 3.974003 4.824039 17 C 2.847879 4.267505 3.273328 2.835846 3.431133 18 H 2.372647 4.467658 3.353643 3.468127 4.086876 19 O 4.050635 5.404483 4.590627 3.069548 3.222109 20 O 4.695075 4.897320 3.999647 3.536738 3.980006 21 C 5.043920 5.828559 4.964872 3.685951 3.811850 22 H 5.750757 6.309573 5.692792 3.732601 3.584167 23 H 5.696450 6.672018 5.602752 4.749457 4.873127 11 12 13 14 15 11 C 0.000000 12 H 1.086982 0.000000 13 H 2.134684 2.456229 0.000000 14 H 3.385243 4.270044 4.890566 0.000000 15 C 2.826632 3.422982 2.702614 3.748911 0.000000 16 H 3.460715 4.070406 2.629845 4.494541 1.081593 17 C 3.165366 3.910498 3.753257 2.703382 1.383388 18 H 3.976441 4.838443 4.475221 2.641217 2.213724 19 O 3.571809 4.037986 4.555259 3.051315 2.260972 20 O 3.063979 3.220437 3.087237 4.523545 1.394326 21 C 3.706194 3.852122 4.334052 4.291703 2.245796 22 H 3.761653 3.643146 4.686179 4.622722 3.092654 23 H 4.765283 4.906231 5.143094 5.111165 2.861445 16 17 18 19 20 16 H 0.000000 17 C 2.211148 0.000000 18 H 2.693084 1.081218 0.000000 19 O 3.255980 1.392290 2.110121 0.000000 20 O 2.110809 2.258325 3.260047 2.287653 0.000000 21 C 3.158812 2.243534 3.164340 1.421203 1.419811 22 H 4.047378 3.089428 4.047614 2.062465 2.063113 23 H 3.553408 2.859899 3.566032 2.075358 2.073981 21 22 23 21 C 0.000000 22 H 1.093582 0.000000 23 H 1.104522 1.807297 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 2.092960 -0.790093 -0.686241 2 6 0 1.095980 -1.365199 0.297903 3 6 0 1.110090 1.367374 0.275746 4 6 0 2.072122 0.766861 -0.728653 5 1 0 3.094673 -1.128955 -0.387280 6 1 0 1.929000 -1.212290 -1.686475 7 1 0 3.079251 1.148473 -0.512281 8 1 0 1.836227 1.129857 -1.738386 9 6 0 0.805030 -0.694511 1.470624 10 1 0 0.351771 -1.223604 2.305204 11 6 0 0.822563 0.716818 1.462461 12 1 0 0.388304 1.266778 2.293420 13 1 0 0.983565 2.447811 0.223665 14 1 0 0.945015 -2.442517 0.252716 15 6 0 -0.755550 0.699706 -0.882558 16 1 0 -0.460827 1.360723 -1.686323 17 6 0 -0.755724 -0.683606 -0.897066 18 1 0 -0.440557 -1.332235 -1.702659 19 8 0 -1.795659 -1.147221 -0.095774 20 8 0 -1.797860 1.140261 -0.067913 21 6 0 -2.588292 -0.006886 0.206197 22 1 0 -2.860645 -0.021496 1.265221 23 1 0 -3.492698 0.000350 -0.427810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538375 0.9990741 0.9274944 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1606604371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000952 0.000249 -0.001083 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490550312 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227271 -0.000067872 0.000033814 2 6 0.000080080 0.000118122 -0.000388416 3 6 -0.000150265 0.000025973 0.000399938 4 6 0.000191802 0.000111472 -0.000031367 5 1 -0.000008711 0.000001598 -0.000139451 6 1 0.000136030 -0.000025843 -0.000023665 7 1 -0.000026982 0.000055067 0.000158581 8 1 -0.000133693 0.000000721 -0.000009557 9 6 0.000100630 -0.000120866 0.000427846 10 1 -0.000013378 -0.000022903 -0.000015331 11 6 -0.000037214 -0.000107083 -0.000448325 12 1 -0.000022812 -0.000025234 0.000037429 13 1 0.000169444 0.000038974 -0.000086729 14 1 -0.000149511 0.000040820 0.000080651 15 6 0.001234738 0.000005553 -0.000108147 16 1 -0.000179365 -0.000053604 0.000142127 17 6 -0.000731921 0.000035682 0.000454432 18 1 0.000208834 -0.000052312 -0.000120226 19 8 0.000445690 -0.000113938 -0.000083486 20 8 -0.000730512 -0.000161791 -0.000078935 21 6 -0.000171071 0.000332939 -0.000227331 22 1 -0.000049448 -0.000133283 -0.000025682 23 1 0.000064905 0.000117807 0.000051831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234738 RMS 0.000254111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615943 RMS 0.000089362 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00005 0.00074 0.00326 0.00469 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02375 0.02529 0.02835 0.03216 0.03517 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05473 0.07201 0.07201 0.07504 Eigenvalues --- 0.07546 0.07938 0.08524 0.09186 0.09447 Eigenvalues --- 0.09540 0.10066 0.10657 0.10962 0.11802 Eigenvalues --- 0.11867 0.12630 0.14564 0.18592 0.18975 Eigenvalues --- 0.23107 0.25509 0.25735 0.25885 0.28655 Eigenvalues --- 0.29158 0.29885 0.30411 0.31509 0.31908 Eigenvalues --- 0.31948 0.32734 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36063 0.37228 0.38792 0.39077 Eigenvalues --- 0.41545 0.41571 0.43836 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D72 1 0.56204 0.56110 0.17553 -0.17486 0.15366 D76 R18 D43 D20 D34 1 -0.15350 -0.12383 0.11839 -0.11713 -0.11261 RFO step: Lambda0=4.521251233D-08 Lambda=-1.30595358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08533296 RMS(Int)= 0.00796843 Iteration 2 RMS(Cart)= 0.00789993 RMS(Int)= 0.00128108 Iteration 3 RMS(Cart)= 0.00006911 RMS(Int)= 0.00127936 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00005 0.00000 -0.00220 -0.00235 2.85936 R2 2.94357 -0.00011 0.00000 0.00109 0.00074 2.94431 R3 2.07667 -0.00003 0.00000 0.00019 0.00019 2.07686 R4 2.07492 0.00003 0.00000 0.00178 0.00178 2.07670 R5 2.61148 0.00034 0.00000 -0.00446 -0.00403 2.60745 R6 2.05750 0.00002 0.00000 0.00021 0.00021 2.05771 R7 4.35922 0.00003 0.00000 0.09999 0.09991 4.45913 R8 2.86276 0.00001 0.00000 0.00189 0.00176 2.86451 R9 2.61452 -0.00032 0.00000 0.00440 0.00476 2.61927 R10 2.05804 -0.00002 0.00000 -0.00021 -0.00021 2.05783 R11 4.33735 0.00006 0.00000 -0.08369 -0.08389 4.25345 R12 2.07591 0.00004 0.00000 -0.00027 -0.00027 2.07563 R13 2.07610 -0.00002 0.00000 -0.00167 -0.00167 2.07443 R14 2.05443 -0.00003 0.00000 0.00072 0.00072 2.05515 R15 2.66727 0.00001 0.00000 0.00006 0.00088 2.66816 R16 2.05410 0.00003 0.00000 -0.00017 -0.00017 2.05393 R17 2.04392 -0.00002 0.00000 0.00099 0.00099 2.04490 R18 2.61422 0.00004 0.00000 -0.00088 -0.00204 2.61218 R19 2.63489 -0.00062 0.00000 0.00957 0.00894 2.64384 R20 2.04321 -0.00001 0.00000 -0.00193 -0.00193 2.04128 R21 2.63105 0.00008 0.00000 -0.01651 -0.01637 2.61468 R22 2.68568 -0.00027 0.00000 0.01047 0.01132 2.69700 R23 2.68305 0.00017 0.00000 -0.00592 -0.00563 2.67742 R24 2.06657 -0.00004 0.00000 0.00190 0.00190 2.06847 R25 2.08724 0.00002 0.00000 -0.00217 -0.00217 2.08507 A1 1.96978 -0.00008 0.00000 0.00224 -0.00417 1.96561 A2 1.88201 0.00006 0.00000 0.01058 0.01254 1.89455 A3 1.92589 0.00001 0.00000 -0.00824 -0.00622 1.91967 A4 1.90479 0.00000 0.00000 -0.00010 0.00206 1.90685 A5 1.93642 0.00003 0.00000 0.00193 0.00357 1.93999 A6 1.83939 -0.00001 0.00000 -0.00663 -0.00759 1.83180 A7 2.10109 -0.00002 0.00000 0.02509 0.02235 2.12344 A8 2.02649 -0.00001 0.00000 -0.00486 -0.00371 2.02277 A9 1.65049 0.00004 0.00000 -0.04191 -0.04269 1.60780 A10 2.07858 0.00002 0.00000 0.00045 0.00063 2.07921 A11 1.69834 -0.00005 0.00000 -0.02226 -0.02145 1.67689 A12 1.73104 0.00006 0.00000 0.01505 0.01552 1.74656 A13 2.11095 -0.00001 0.00000 -0.02407 -0.02686 2.08410 A14 2.02120 0.00002 0.00000 0.00213 0.00324 2.02444 A15 1.63713 0.00002 0.00000 0.03660 0.03596 1.67309 A16 2.07528 0.00000 0.00000 0.00021 0.00031 2.07560 A17 1.69830 0.00002 0.00000 0.03296 0.03368 1.73198 A18 1.74165 -0.00007 0.00000 -0.01826 -0.01774 1.72391 A19 1.96781 0.00011 0.00000 0.00356 -0.00312 1.96469 A20 1.90668 -0.00004 0.00000 -0.00123 0.00087 1.90754 A21 1.93709 -0.00006 0.00000 -0.00251 -0.00068 1.93641 A22 1.89011 -0.00005 0.00000 -0.01292 -0.01105 1.87906 A23 1.91988 0.00000 0.00000 0.00655 0.00882 1.92869 A24 1.83704 0.00003 0.00000 0.00634 0.00534 1.84237 A25 2.09790 0.00006 0.00000 -0.00654 -0.00593 2.09197 A26 2.06890 -0.00011 0.00000 0.00825 0.00699 2.07589 A27 2.09007 0.00004 0.00000 -0.00121 -0.00056 2.08951 A28 2.06884 0.00011 0.00000 -0.00748 -0.00881 2.06004 A29 2.09535 -0.00005 0.00000 0.00651 0.00714 2.10250 A30 2.09038 -0.00004 0.00000 0.00165 0.00233 2.09272 A31 1.54655 -0.00003 0.00000 0.03937 0.04043 1.58698 A32 1.87158 -0.00006 0.00000 0.02487 0.02258 1.89416 A33 1.79350 -0.00012 0.00000 -0.01011 -0.00817 1.78532 A34 2.21850 0.00001 0.00000 -0.01570 -0.01661 2.20190 A35 2.03172 -0.00006 0.00000 -0.01655 -0.01638 2.01534 A36 1.89861 0.00016 0.00000 -0.00027 -0.00153 1.89708 A37 1.86494 0.00004 0.00000 -0.02364 -0.02634 1.83860 A38 1.54552 0.00004 0.00000 -0.04619 -0.04493 1.50059 A39 1.77527 0.00009 0.00000 0.03453 0.03656 1.81182 A40 2.22390 -0.00003 0.00000 0.01270 0.01148 2.23538 A41 1.90395 -0.00006 0.00000 0.00810 0.00764 1.91159 A42 2.03395 0.00001 0.00000 0.00091 0.00148 2.03543 A43 1.84593 -0.00013 0.00000 0.01090 0.00824 1.85417 A44 1.84801 -0.00009 0.00000 0.01654 0.01203 1.86005 A45 1.87211 0.00011 0.00000 0.00788 0.00589 1.87800 A46 1.91128 0.00002 0.00000 -0.00851 -0.00824 1.90304 A47 1.91768 -0.00005 0.00000 -0.00098 -0.00029 1.91739 A48 1.91389 -0.00015 0.00000 0.00859 0.00899 1.92289 A49 1.91744 0.00010 0.00000 -0.00266 -0.00208 1.91536 A50 1.93054 -0.00002 0.00000 -0.00398 -0.00402 1.92652 D1 -0.58822 0.00003 0.00000 0.16273 0.16264 -0.42557 D2 2.96852 0.00007 0.00000 0.11008 0.10949 3.07801 D3 1.17857 -0.00002 0.00000 0.11579 0.11452 1.29309 D4 1.51698 0.00002 0.00000 0.17119 0.17117 1.68815 D5 -1.20947 0.00006 0.00000 0.11855 0.11802 -1.09146 D6 -2.99942 -0.00002 0.00000 0.12426 0.12305 -2.87637 D7 -2.76572 0.00004 0.00000 0.16488 0.16579 -2.59992 D8 0.79101 0.00008 0.00000 0.11223 0.11264 0.90366 D9 -0.99893 0.00000 0.00000 0.11794 0.11767 -0.88126 D10 0.05212 -0.00001 0.00000 -0.21323 -0.21296 -0.16084 D11 2.15451 -0.00003 0.00000 -0.22811 -0.22832 1.92619 D12 -2.11073 -0.00006 0.00000 -0.22258 -0.22171 -2.33244 D13 -2.04002 -0.00004 0.00000 -0.22794 -0.22752 -2.26754 D14 0.06237 -0.00006 0.00000 -0.24282 -0.24288 -0.18050 D15 2.08032 -0.00008 0.00000 -0.23729 -0.23627 1.84405 D16 2.22387 -0.00004 0.00000 -0.22094 -0.22156 2.00231 D17 -1.95693 -0.00006 0.00000 -0.23582 -0.23691 -2.19384 D18 0.06101 -0.00008 0.00000 -0.23029 -0.23031 -0.16929 D19 -2.80518 0.00002 0.00000 -0.02947 -0.03046 -2.83565 D20 0.58141 0.00002 0.00000 -0.03163 -0.03274 0.54867 D21 -0.09093 -0.00003 0.00000 0.02373 0.02357 -0.06736 D22 -2.98752 -0.00003 0.00000 0.02157 0.02129 -2.96623 D23 1.73818 0.00001 0.00000 0.02802 0.02896 1.76714 D24 -1.15841 0.00001 0.00000 0.02586 0.02668 -1.13173 D25 -1.14264 0.00001 0.00000 0.07163 0.07194 -1.07071 D26 1.10645 0.00000 0.00000 0.06314 0.06470 1.17114 D27 -3.13786 0.00003 0.00000 0.05657 0.05811 -3.07975 D28 0.97711 -0.00001 0.00000 0.08511 0.08419 1.06130 D29 -3.05699 -0.00002 0.00000 0.07661 0.07695 -2.98004 D30 -1.01811 0.00000 0.00000 0.07005 0.07036 -0.94775 D31 3.09161 0.00001 0.00000 0.08338 0.08279 -3.10878 D32 -0.94249 0.00000 0.00000 0.07488 0.07555 -0.86693 D33 1.09640 0.00002 0.00000 0.06831 0.06896 1.16536 D34 0.51221 0.00003 0.00000 0.16763 0.16732 0.67953 D35 -1.59965 0.00004 0.00000 0.17579 0.17570 -1.42395 D36 2.68453 0.00003 0.00000 0.17191 0.17084 2.85537 D37 -3.04219 0.00007 0.00000 0.11178 0.11217 -2.93002 D38 1.12914 0.00008 0.00000 0.11994 0.12054 1.24967 D39 -0.86987 0.00007 0.00000 0.11606 0.11569 -0.75418 D40 -1.24815 0.00000 0.00000 0.11032 0.11137 -1.13678 D41 2.92318 0.00001 0.00000 0.11848 0.11974 3.04292 D42 0.92417 0.00000 0.00000 0.11460 0.11489 1.03906 D43 -0.57979 0.00002 0.00000 -0.03799 -0.03679 -0.61658 D44 2.81700 -0.00001 0.00000 -0.04117 -0.04004 2.77696 D45 2.98708 -0.00002 0.00000 0.01935 0.01957 3.00665 D46 0.10068 -0.00006 0.00000 0.01617 0.01632 0.11700 D47 1.14643 0.00006 0.00000 0.02074 0.01979 1.16621 D48 -1.73997 0.00002 0.00000 0.01757 0.01654 -1.72343 D49 -1.13412 -0.00003 0.00000 0.07358 0.07247 -1.06164 D50 1.11102 -0.00004 0.00000 0.07706 0.07684 1.18786 D51 3.11074 0.00006 0.00000 0.08199 0.08025 -3.09219 D52 3.02186 -0.00003 0.00000 0.08590 0.08576 3.10763 D53 -1.01618 -0.00004 0.00000 0.08939 0.09013 -0.92605 D54 0.98354 0.00006 0.00000 0.09431 0.09354 1.07709 D55 0.90815 -0.00001 0.00000 0.08113 0.08080 0.98895 D56 -3.12989 -0.00003 0.00000 0.08461 0.08517 -3.04472 D57 -1.13017 0.00007 0.00000 0.08954 0.08858 -1.04159 D58 0.01711 -0.00002 0.00000 -0.02815 -0.02810 -0.01099 D59 2.90425 0.00001 0.00000 -0.02425 -0.02413 2.88012 D60 -2.88061 -0.00002 0.00000 -0.02952 -0.02960 -2.91021 D61 0.00654 0.00002 0.00000 -0.02562 -0.02564 -0.01910 D62 0.02286 -0.00003 0.00000 -0.10137 -0.10115 -0.07828 D63 -1.74778 -0.00011 0.00000 -0.02538 -0.02418 -1.77197 D64 1.92926 0.00006 0.00000 -0.06936 -0.06855 1.86071 D65 1.79794 -0.00012 0.00000 -0.03522 -0.03614 1.76181 D66 0.02729 -0.00020 0.00000 0.04077 0.04083 0.06812 D67 -2.57885 -0.00002 0.00000 -0.00321 -0.00354 -2.58238 D68 -1.90523 0.00006 0.00000 -0.10151 -0.10188 -2.00711 D69 2.60730 -0.00002 0.00000 -0.02552 -0.02491 2.58239 D70 0.00116 0.00015 0.00000 -0.06951 -0.06927 -0.06811 D71 -2.17080 -0.00006 0.00000 0.10251 0.10467 -2.06613 D72 2.45679 0.00006 0.00000 0.06699 0.06704 2.52383 D73 -0.19080 -0.00012 0.00000 0.12570 0.12567 -0.06513 D74 2.15475 -0.00003 0.00000 -0.02486 -0.02657 2.12819 D75 0.18866 -0.00010 0.00000 -0.01729 -0.01706 0.17160 D76 -2.48286 0.00006 0.00000 -0.05966 -0.05892 -2.54179 D77 -0.30505 0.00002 0.00000 0.09551 0.09528 -0.20977 D78 -2.38087 0.00013 0.00000 0.08538 0.08570 -2.29517 D79 1.77857 0.00017 0.00000 0.09641 0.09611 1.87468 D80 0.30610 0.00009 0.00000 -0.13708 -0.13663 0.16946 D81 2.38023 0.00010 0.00000 -0.13795 -0.13806 2.24217 D82 -1.77768 0.00004 0.00000 -0.13906 -0.13860 -1.91628 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.406547 0.001800 NO RMS Displacement 0.088381 0.001200 NO Predicted change in Energy=-1.379669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101265 0.759615 -0.639331 2 6 0 -1.157671 1.378922 0.368431 3 6 0 -1.044475 -1.349709 0.346609 4 6 0 -2.126081 -0.796217 -0.559775 5 1 0 -3.112847 1.148067 -0.455838 6 1 0 -1.845856 1.100886 -1.652236 7 1 0 -3.095427 -1.123775 -0.160391 8 1 0 -2.054258 -1.241560 -1.560547 9 6 0 -0.806793 0.722962 1.530526 10 1 0 -0.371935 1.280477 2.356853 11 6 0 -0.739404 -0.687348 1.525324 12 1 0 -0.238466 -1.208892 2.336737 13 1 0 -0.875503 -2.423831 0.287164 14 1 0 -1.052001 2.461512 0.318243 15 6 0 0.687526 -0.659432 -0.914314 16 1 0 0.344253 -1.260463 -1.746119 17 6 0 0.738816 0.721277 -0.872087 18 1 0 0.399398 1.423697 -1.619233 19 8 0 1.803693 1.120612 -0.084053 20 8 0 1.786757 -1.170578 -0.215897 21 6 0 2.565189 -0.056321 0.183963 22 1 0 2.775949 -0.108573 1.256794 23 1 0 3.506133 -0.033142 -0.391816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513108 0.000000 3 C 2.556977 2.731065 0.000000 4 C 1.558062 2.555506 1.515836 0.000000 5 H 1.099028 2.134344 3.340804 2.182831 0.000000 6 H 1.098943 2.152673 3.262362 2.207033 1.743232 7 H 2.182865 3.209056 2.124735 1.098378 2.291039 8 H 2.203532 3.375167 2.160695 1.097741 2.837484 9 C 2.526912 1.379806 2.398775 2.901342 3.073149 10 H 3.498428 2.140302 3.378057 3.987029 3.929549 11 C 2.938384 2.404749 1.386060 2.506465 3.595411 12 H 4.025174 3.378750 2.151765 3.481835 4.649280 13 H 3.534857 3.814073 1.088954 2.220446 4.279745 14 H 2.216835 1.088893 3.811335 3.540814 2.563479 15 C 3.141125 3.033987 2.250830 2.839154 4.233212 16 H 3.359502 3.700467 2.513173 2.779476 4.406516 17 C 2.849860 2.359671 2.992379 3.256986 3.897527 18 H 2.766682 2.525328 3.693384 3.525409 3.710165 19 O 3.960726 3.006850 3.794735 4.398143 4.930653 20 O 4.361383 3.938407 2.892123 3.945719 5.425846 21 C 4.808260 3.994201 3.837835 4.807141 5.839519 22 H 5.304362 4.298279 4.118798 5.272824 6.260205 23 H 5.668565 4.931832 4.794439 5.686152 6.723856 6 7 8 9 10 6 H 0.000000 7 H 2.955697 0.000000 8 H 2.353485 1.748812 0.000000 9 C 3.369340 3.392269 3.869141 0.000000 10 H 4.275218 4.419768 4.953474 1.087538 0.000000 11 C 3.810368 2.929667 3.399793 1.411928 2.167673 12 H 4.881668 3.795408 4.299651 2.169109 2.493025 13 H 4.138416 2.611228 2.490234 3.384225 4.273065 14 H 2.522756 4.154391 4.271665 2.133616 2.452196 15 C 3.171951 3.885196 2.876434 3.181391 3.947941 16 H 3.222012 3.790068 2.405753 3.999411 4.878901 17 C 2.726402 4.314180 3.482524 2.856827 3.460133 18 H 2.268582 4.564169 3.623185 3.444838 4.052743 19 O 3.972254 5.389293 4.758537 3.095097 3.273673 20 O 4.518683 4.882724 4.070199 3.655405 4.157723 21 C 4.916104 5.770668 5.078129 3.713594 3.890396 22 H 5.593419 6.124713 5.705434 3.688146 3.612307 23 H 5.614131 6.695045 5.808971 4.782094 4.931550 11 12 13 14 15 11 C 0.000000 12 H 1.086894 0.000000 13 H 2.137039 2.466302 0.000000 14 H 3.386751 4.267087 4.888629 0.000000 15 C 2.826437 3.424720 2.645697 3.779609 0.000000 16 H 3.493582 4.124553 2.641111 4.479310 1.082115 17 C 3.149117 3.870037 3.720429 2.766284 1.382307 18 H 3.954949 4.794486 4.479195 2.633900 2.217962 19 O 3.510862 3.931568 4.458583 3.180384 2.259141 20 O 3.105938 3.258671 2.985187 4.640682 1.399059 21 C 3.621848 3.717975 4.177812 4.409261 2.257338 22 H 3.572786 3.385806 4.430994 4.705254 3.062461 23 H 4.704040 4.780106 5.037374 5.244432 2.934243 16 17 18 19 20 16 H 0.000000 17 C 2.201569 0.000000 18 H 2.687723 1.080197 0.000000 19 O 3.249915 1.383629 2.102542 0.000000 20 O 2.104870 2.260063 3.259506 2.295043 0.000000 21 C 3.179266 2.248453 3.183177 1.427193 1.416832 22 H 4.032057 3.061159 4.033283 2.062534 2.067649 23 H 3.652114 2.908238 3.644273 2.079463 2.069048 21 22 23 21 C 0.000000 22 H 1.094585 0.000000 23 H 1.103374 1.804653 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 2.078588 -0.676461 -0.789551 2 6 0 1.185111 -1.375121 0.211982 3 6 0 1.020866 1.346885 0.361720 4 6 0 2.077675 0.871866 -0.615658 5 1 0 3.103343 -1.054297 -0.667156 6 1 0 1.791638 -0.960916 -1.811519 7 1 0 3.055137 1.194610 -0.232462 8 1 0 1.960097 1.375475 -1.583949 9 6 0 0.866107 -0.798219 1.424122 10 1 0 0.472963 -1.413682 2.229964 11 6 0 0.772570 0.608115 1.507900 12 1 0 0.292940 1.069030 2.367465 13 1 0 0.829997 2.418906 0.374466 14 1 0 1.097615 -2.454633 0.099354 15 6 0 -0.744265 0.698606 -0.875327 16 1 0 -0.443634 1.355934 -1.680631 17 6 0 -0.768457 -0.682889 -0.916040 18 1 0 -0.444455 -1.331547 -1.716721 19 8 0 -1.795424 -1.151219 -0.115770 20 8 0 -1.825717 1.143608 -0.107342 21 6 0 -2.567890 -0.008715 0.251465 22 1 0 -2.739118 -0.025969 1.332437 23 1 0 -3.529217 -0.016423 -0.290038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9461783 0.9974351 0.9276447 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7990434201 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.030289 -0.001279 -0.008839 Ang= -3.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490235599 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794052 -0.000716719 -0.000181499 2 6 0.000320677 0.000881126 -0.001202743 3 6 -0.000360247 -0.000402485 0.001217166 4 6 0.000585415 0.000959695 -0.000431666 5 1 -0.000031215 -0.000385442 0.000237863 6 1 -0.000097594 -0.000098125 -0.000185503 7 1 -0.000202908 0.000205567 0.000081764 8 1 0.000168431 0.000320947 -0.000098272 9 6 0.000392030 -0.000663886 0.001387355 10 1 0.000058267 -0.000081520 -0.000091390 11 6 0.000108537 0.000077624 -0.001272571 12 1 0.000061153 -0.000022067 0.000056988 13 1 0.000174674 0.000046598 -0.000008153 14 1 -0.000199008 0.000092568 0.000259407 15 6 0.003005843 -0.000741994 -0.000883322 16 1 -0.000307089 -0.000178475 0.000327505 17 6 -0.002547947 0.000805842 0.000140860 18 1 0.000162272 -0.000059664 -0.000171825 19 8 0.001739325 -0.001371140 0.000340737 20 8 -0.002859647 -0.000682142 0.000511895 21 6 0.000419858 0.001939057 -0.000033191 22 1 0.000082735 -0.000388781 -0.000017554 23 1 0.000120491 0.000463417 0.000016149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005843 RMS 0.000830742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443735 RMS 0.000309057 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00061 0.00086 0.00326 0.00470 Eigenvalues --- 0.01345 0.01442 0.01500 0.01602 0.02300 Eigenvalues --- 0.02377 0.02528 0.02834 0.03215 0.03522 Eigenvalues --- 0.03611 0.04078 0.04362 0.04642 0.05183 Eigenvalues --- 0.05185 0.05468 0.07192 0.07201 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09174 0.09492 Eigenvalues --- 0.09538 0.10086 0.10657 0.10967 0.11800 Eigenvalues --- 0.11867 0.12653 0.14552 0.18546 0.18969 Eigenvalues --- 0.23299 0.25499 0.25833 0.25952 0.28627 Eigenvalues --- 0.29515 0.29891 0.30409 0.31507 0.31905 Eigenvalues --- 0.32013 0.32734 0.33956 0.35267 0.35274 Eigenvalues --- 0.35973 0.36063 0.37352 0.38793 0.39094 Eigenvalues --- 0.41542 0.41626 0.43828 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D72 1 0.56385 0.55924 0.17622 -0.17345 0.15523 D76 R18 D20 D43 D63 1 -0.15152 -0.12403 -0.11867 0.11664 0.11494 RFO step: Lambda0=4.801168459D-09 Lambda=-5.08015804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04078862 RMS(Int)= 0.00107096 Iteration 2 RMS(Cart)= 0.00139167 RMS(Int)= 0.00035410 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00035409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85936 0.00058 0.00000 0.00326 0.00320 2.86256 R2 2.94431 -0.00084 0.00000 -0.00187 -0.00201 2.94230 R3 2.07686 -0.00007 0.00000 -0.00068 -0.00068 2.07618 R4 2.07670 0.00012 0.00000 -0.00043 -0.00043 2.07627 R5 2.60745 0.00115 0.00000 0.00553 0.00569 2.61315 R6 2.05771 0.00006 0.00000 0.00021 0.00021 2.05792 R7 4.45913 -0.00011 0.00000 -0.08547 -0.08549 4.37364 R8 2.86451 0.00039 0.00000 -0.00151 -0.00156 2.86295 R9 2.61927 -0.00079 0.00000 -0.00559 -0.00549 2.61379 R10 2.05783 -0.00002 0.00000 -0.00021 -0.00021 2.05761 R11 4.25345 -0.00016 0.00000 0.07296 0.07289 4.32635 R12 2.07563 0.00015 0.00000 0.00084 0.00084 2.07647 R13 2.07443 -0.00003 0.00000 0.00047 0.00047 2.07490 R14 2.05515 -0.00009 0.00000 -0.00078 -0.00078 2.05437 R15 2.66816 -0.00025 0.00000 -0.00152 -0.00124 2.66692 R16 2.05393 0.00008 0.00000 0.00040 0.00040 2.05434 R17 2.04490 -0.00005 0.00000 -0.00122 -0.00122 2.04368 R18 2.61218 0.00042 0.00000 0.00261 0.00246 2.61464 R19 2.64384 -0.00123 0.00000 -0.01068 -0.01087 2.63297 R20 2.04128 0.00003 0.00000 0.00176 0.00176 2.04303 R21 2.61468 0.00101 0.00000 0.01477 0.01495 2.62963 R22 2.69700 -0.00109 0.00000 -0.01271 -0.01255 2.68445 R23 2.67742 0.00144 0.00000 0.00851 0.00837 2.68579 R24 2.06847 0.00002 0.00000 -0.00137 -0.00137 2.06709 R25 2.08507 0.00010 0.00000 0.00172 0.00172 2.08680 A1 1.96561 -0.00018 0.00000 0.00387 0.00274 1.96835 A2 1.89455 0.00021 0.00000 -0.00442 -0.00406 1.89049 A3 1.91967 0.00013 0.00000 0.00044 0.00079 1.92046 A4 1.90685 -0.00015 0.00000 -0.00182 -0.00143 1.90541 A5 1.93999 -0.00005 0.00000 -0.00318 -0.00289 1.93710 A6 1.83180 0.00006 0.00000 0.00507 0.00490 1.83670 A7 2.12344 -0.00018 0.00000 -0.00980 -0.01048 2.11296 A8 2.02277 0.00017 0.00000 -0.00018 -0.00015 2.02263 A9 1.60780 0.00015 0.00000 0.02320 0.02311 1.63091 A10 2.07921 -0.00001 0.00000 -0.00244 -0.00248 2.07672 A11 1.67689 -0.00031 0.00000 0.01408 0.01422 1.69111 A12 1.74656 0.00022 0.00000 -0.00343 -0.00332 1.74324 A13 2.08410 -0.00006 0.00000 0.01428 0.01349 2.09759 A14 2.02444 0.00022 0.00000 0.00152 0.00156 2.02600 A15 1.67309 0.00000 0.00000 -0.01730 -0.01726 1.65583 A16 2.07560 -0.00007 0.00000 0.00166 0.00160 2.07719 A17 1.73198 -0.00006 0.00000 -0.02527 -0.02516 1.70681 A18 1.72391 -0.00011 0.00000 0.00574 0.00586 1.72977 A19 1.96469 0.00045 0.00000 0.00577 0.00461 1.96930 A20 1.90754 -0.00032 0.00000 -0.00382 -0.00344 1.90410 A21 1.93641 -0.00028 0.00000 -0.00068 -0.00038 1.93602 A22 1.87906 -0.00011 0.00000 0.00223 0.00255 1.88161 A23 1.92869 0.00005 0.00000 -0.00254 -0.00214 1.92655 A24 1.84237 0.00019 0.00000 -0.00139 -0.00157 1.84080 A25 2.09197 0.00015 0.00000 0.00275 0.00281 2.09479 A26 2.07589 -0.00024 0.00000 -0.00490 -0.00507 2.07082 A27 2.08951 0.00009 0.00000 0.00067 0.00075 2.09026 A28 2.06004 0.00037 0.00000 0.00739 0.00717 2.06720 A29 2.10250 -0.00018 0.00000 -0.00397 -0.00387 2.09863 A30 2.09272 -0.00016 0.00000 -0.00241 -0.00230 2.09041 A31 1.58698 -0.00005 0.00000 -0.03153 -0.03110 1.55588 A32 1.89416 -0.00018 0.00000 -0.02047 -0.02085 1.87331 A33 1.78532 -0.00046 0.00000 -0.00797 -0.00744 1.77789 A34 2.20190 0.00004 0.00000 0.01678 0.01602 2.21792 A35 2.01534 0.00000 0.00000 0.01425 0.01378 2.02912 A36 1.89708 0.00035 0.00000 0.00678 0.00580 1.90288 A37 1.83860 0.00014 0.00000 0.02480 0.02421 1.86281 A38 1.50059 0.00006 0.00000 0.03236 0.03271 1.53330 A39 1.81182 0.00019 0.00000 -0.01472 -0.01405 1.79777 A40 2.23538 0.00006 0.00000 -0.00915 -0.00998 2.22540 A41 1.91159 -0.00049 0.00000 -0.00963 -0.01002 1.90157 A42 2.03543 0.00027 0.00000 -0.00322 -0.00332 2.03210 A43 1.85417 0.00029 0.00000 -0.00135 -0.00237 1.85179 A44 1.86005 0.00005 0.00000 -0.00752 -0.00940 1.85065 A45 1.87800 -0.00021 0.00000 -0.00294 -0.00403 1.87396 A46 1.90304 0.00026 0.00000 0.00891 0.00917 1.91221 A47 1.91739 -0.00018 0.00000 -0.00027 -0.00001 1.91738 A48 1.92289 -0.00026 0.00000 -0.01045 -0.01014 1.91274 A49 1.91536 0.00047 0.00000 0.00240 0.00264 1.91800 A50 1.92652 -0.00007 0.00000 0.00225 0.00222 1.92874 D1 -0.42557 0.00004 0.00000 -0.07173 -0.07170 -0.49728 D2 3.07801 0.00009 0.00000 -0.03393 -0.03404 3.04397 D3 1.29309 -0.00026 0.00000 -0.04177 -0.04202 1.25107 D4 1.68815 -0.00012 0.00000 -0.07458 -0.07455 1.61360 D5 -1.09146 -0.00007 0.00000 -0.03678 -0.03688 -1.12834 D6 -2.87637 -0.00041 0.00000 -0.04462 -0.04486 -2.92124 D7 -2.59992 0.00013 0.00000 -0.07074 -0.07054 -2.67046 D8 0.90366 0.00019 0.00000 -0.03294 -0.03287 0.87079 D9 -0.88126 -0.00016 0.00000 -0.04078 -0.04085 -0.92211 D10 -0.16084 0.00019 0.00000 0.09170 0.09175 -0.06909 D11 1.92619 0.00013 0.00000 0.09560 0.09557 2.02176 D12 -2.33244 0.00001 0.00000 0.09124 0.09140 -2.24104 D13 -2.26754 0.00015 0.00000 0.09601 0.09609 -2.17145 D14 -0.18050 0.00008 0.00000 0.09991 0.09991 -0.08059 D15 1.84405 -0.00004 0.00000 0.09556 0.09574 1.93979 D16 2.00231 0.00019 0.00000 0.09275 0.09264 2.09494 D17 -2.19384 0.00012 0.00000 0.09665 0.09646 -2.09739 D18 -0.16929 0.00000 0.00000 0.09229 0.09229 -0.07700 D19 -2.83565 -0.00006 0.00000 0.01574 0.01554 -2.82011 D20 0.54867 -0.00009 0.00000 0.02252 0.02230 0.57097 D21 -0.06736 -0.00008 0.00000 -0.02286 -0.02287 -0.09024 D22 -2.96623 -0.00011 0.00000 -0.01608 -0.01611 -2.98234 D23 1.76714 -0.00001 0.00000 -0.01900 -0.01882 1.74832 D24 -1.13173 -0.00003 0.00000 -0.01222 -0.01205 -1.14379 D25 -1.07071 0.00005 0.00000 -0.03223 -0.03263 -1.10334 D26 1.17114 0.00015 0.00000 -0.02909 -0.02864 1.14250 D27 -3.07975 0.00045 0.00000 -0.02530 -0.02506 -3.10481 D28 1.06130 -0.00014 0.00000 -0.03713 -0.03764 1.02366 D29 -2.98004 -0.00005 0.00000 -0.03399 -0.03366 -3.01369 D30 -0.94775 0.00026 0.00000 -0.03020 -0.03007 -0.97782 D31 -3.10878 -0.00019 0.00000 -0.03665 -0.03713 3.13727 D32 -0.86693 -0.00009 0.00000 -0.03351 -0.03314 -0.90008 D33 1.16536 0.00021 0.00000 -0.02972 -0.02956 1.13580 D34 0.67953 -0.00021 0.00000 -0.07612 -0.07619 0.60335 D35 -1.42395 -0.00002 0.00000 -0.07641 -0.07647 -1.50042 D36 2.85537 -0.00021 0.00000 -0.07467 -0.07491 2.78047 D37 -2.93002 -0.00004 0.00000 -0.03726 -0.03714 -2.96717 D38 1.24967 0.00016 0.00000 -0.03754 -0.03742 1.21225 D39 -0.75418 -0.00003 0.00000 -0.03581 -0.03586 -0.79004 D40 -1.13678 -0.00012 0.00000 -0.03948 -0.03919 -1.17597 D41 3.04292 0.00007 0.00000 -0.03976 -0.03947 3.00345 D42 1.03906 -0.00012 0.00000 -0.03803 -0.03791 1.00115 D43 -0.61658 0.00027 0.00000 0.02603 0.02626 -0.59032 D44 2.77696 0.00017 0.00000 0.02187 0.02209 2.79905 D45 3.00665 0.00001 0.00000 -0.01408 -0.01404 2.99260 D46 0.11700 -0.00009 0.00000 -0.01823 -0.01820 0.09879 D47 1.16621 0.00021 0.00000 -0.00580 -0.00600 1.16021 D48 -1.72343 0.00011 0.00000 -0.00995 -0.01016 -1.73360 D49 -1.06164 -0.00024 0.00000 -0.03637 -0.03656 -1.09820 D50 1.18786 -0.00027 0.00000 -0.03795 -0.03759 1.15027 D51 -3.09219 -0.00017 0.00000 -0.04213 -0.04249 -3.13467 D52 3.10763 -0.00016 0.00000 -0.04130 -0.04142 3.06621 D53 -0.92605 -0.00019 0.00000 -0.04289 -0.04245 -0.96850 D54 1.07709 -0.00009 0.00000 -0.04707 -0.04734 1.02975 D55 0.98895 -0.00004 0.00000 -0.03760 -0.03775 0.95120 D56 -3.04472 -0.00007 0.00000 -0.03919 -0.03879 -3.08351 D57 -1.04159 0.00003 0.00000 -0.04337 -0.04368 -1.08527 D58 -0.01099 0.00001 0.00000 -0.00028 -0.00028 -0.01127 D59 2.88012 0.00011 0.00000 0.00361 0.00362 2.88374 D60 -2.91021 -0.00002 0.00000 0.00620 0.00618 -2.90403 D61 -0.01910 0.00007 0.00000 0.01008 0.01008 -0.00902 D62 -0.07828 0.00000 0.00000 0.04603 0.04609 -0.03219 D63 -1.77197 -0.00022 0.00000 -0.01383 -0.01340 -1.78537 D64 1.86071 0.00008 0.00000 0.03707 0.03725 1.89797 D65 1.76181 -0.00019 0.00000 -0.00489 -0.00522 1.75658 D66 0.06812 -0.00041 0.00000 -0.06474 -0.06472 0.00340 D67 -2.58238 -0.00011 0.00000 -0.01384 -0.01406 -2.59645 D68 -2.00711 0.00046 0.00000 0.06196 0.06202 -1.94509 D69 2.58239 0.00024 0.00000 0.00210 0.00252 2.58492 D70 -0.06811 0.00054 0.00000 0.05300 0.05318 -0.01493 D71 -2.06613 -0.00020 0.00000 -0.06678 -0.06621 -2.13233 D72 2.52383 0.00010 0.00000 -0.03070 -0.03054 2.49329 D73 -0.06513 -0.00048 0.00000 -0.09093 -0.09091 -0.15604 D74 2.12819 -0.00019 0.00000 0.02518 0.02486 2.15305 D75 0.17160 -0.00025 0.00000 0.00802 0.00817 0.17977 D76 -2.54179 0.00005 0.00000 0.05400 0.05435 -2.48743 D77 -0.20977 -0.00002 0.00000 -0.06498 -0.06492 -0.27469 D78 -2.29517 0.00027 0.00000 -0.05576 -0.05555 -2.35072 D79 1.87468 0.00031 0.00000 -0.06398 -0.06413 1.81055 D80 0.16946 0.00035 0.00000 0.09608 0.09605 0.26551 D81 2.24217 0.00039 0.00000 0.09918 0.09903 2.34120 D82 -1.91628 0.00043 0.00000 0.09678 0.09695 -1.81933 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.166008 0.001800 NO RMS Displacement 0.040678 0.001200 NO Predicted change in Energy=-3.178853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108107 0.769320 -0.624606 2 6 0 -1.125383 1.370147 0.359208 3 6 0 -1.085893 -1.362620 0.355213 4 6 0 -2.123387 -0.787146 -0.586957 5 1 0 -3.111716 1.145931 -0.383759 6 1 0 -1.897632 1.136388 -1.638578 7 1 0 -3.111261 -1.128879 -0.248239 8 1 0 -1.998558 -1.205038 -1.594609 9 6 0 -0.793742 0.711337 1.528896 10 1 0 -0.339879 1.258448 2.351405 11 6 0 -0.766170 -0.699664 1.526277 12 1 0 -0.283875 -1.231661 2.342472 13 1 0 -0.933226 -2.439253 0.299259 14 1 0 -1.003929 2.451225 0.309760 15 6 0 0.708925 -0.676879 -0.889680 16 1 0 0.371275 -1.312446 -1.696911 17 6 0 0.722064 0.706476 -0.866792 18 1 0 0.396150 1.380827 -1.646451 19 8 0 1.788722 1.135392 -0.082793 20 8 0 1.779339 -1.153829 -0.135996 21 6 0 2.574696 -0.018708 0.178470 22 1 0 2.847505 -0.043980 1.237462 23 1 0 3.479815 -0.007202 -0.454045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514803 0.000000 3 C 2.559323 2.733055 0.000000 4 C 1.556997 2.558350 1.515008 0.000000 5 H 1.098669 2.132554 3.308000 2.180567 0.000000 6 H 1.098716 2.154567 3.298358 2.203828 1.746042 7 H 2.179709 3.249282 2.126242 1.098820 2.278844 8 H 2.202497 3.348344 2.158610 1.097989 2.869204 9 C 2.523586 1.382818 2.400871 2.913802 3.036465 10 H 3.496072 2.144375 3.378064 3.999916 3.895749 11 C 2.930018 2.403165 1.383157 2.513055 3.543450 12 H 4.016877 3.377999 2.146993 3.487542 4.591510 13 H 3.539606 3.814714 1.088842 2.220657 4.250397 14 H 2.218345 1.089002 3.814996 3.541798 2.574398 15 C 3.177645 3.019060 2.289404 2.850578 4.263319 16 H 3.410413 3.696473 2.517354 2.780518 4.460853 17 C 2.841209 2.314433 3.007185 3.225803 3.888998 18 H 2.772978 2.517508 3.705349 3.488654 3.735597 19 O 3.951309 2.956770 3.833448 4.388045 4.909683 20 O 4.364570 3.879832 2.914521 3.945769 5.410425 21 C 4.816073 3.956283 3.903492 4.821656 5.831618 22 H 5.356010 4.307543 4.241320 5.347015 6.289400 23 H 5.644196 4.875072 4.830916 5.658786 6.692006 6 7 8 9 10 6 H 0.000000 7 H 2.921879 0.000000 8 H 2.344013 1.748320 0.000000 9 C 3.381144 3.451883 3.857507 0.000000 10 H 4.285027 4.487543 4.938725 1.087126 0.000000 11 C 3.829830 2.971966 3.393245 1.411273 2.167202 12 H 4.905163 3.836204 4.294351 2.167282 2.490755 13 H 4.179773 2.600129 2.498991 3.384920 4.270405 14 H 2.514661 4.191581 4.240774 2.134872 2.456011 15 C 3.262350 3.899945 2.847164 3.167754 3.917922 16 H 3.338882 3.776295 2.374471 3.982310 4.848102 17 C 2.764649 4.294824 3.403731 2.834963 3.433539 18 H 2.306783 4.533823 3.524771 3.456427 4.066887 19 O 4.001209 5.400383 4.701775 3.073514 3.235955 20 O 4.585080 4.891951 4.050022 3.587682 4.061691 21 C 4.963631 5.809016 5.046369 3.701756 3.853248 22 H 5.672848 6.236281 5.731754 3.730164 3.618923 23 H 5.623865 6.689006 5.722610 4.765674 4.905353 11 12 13 14 15 11 C 0.000000 12 H 1.087108 0.000000 13 H 2.135334 2.460621 0.000000 14 H 3.385933 4.267791 4.891000 0.000000 15 C 2.830772 3.426403 2.686298 3.762654 0.000000 16 H 3.472495 4.092964 2.637444 4.481421 1.081468 17 C 3.149421 3.881709 3.741025 2.721668 1.383607 18 H 3.968077 4.816537 4.488433 2.633009 2.214653 19 O 3.533273 3.972469 4.509219 3.111979 2.258618 20 O 3.073928 3.225789 3.033112 4.576210 1.393307 21 C 3.666289 3.784915 4.263701 4.350214 2.248385 22 H 3.684018 3.526637 4.572907 4.681904 3.082015 23 H 4.735987 4.846150 5.094828 5.170225 2.883761 16 17 18 19 20 16 H 0.000000 17 C 2.210926 0.000000 18 H 2.693860 1.081127 0.000000 19 O 3.256753 1.391540 2.108203 0.000000 20 O 2.108140 2.261112 3.258706 2.289859 0.000000 21 C 3.169523 2.247379 3.167822 1.420550 1.421261 22 H 4.043669 3.083597 4.044276 2.062769 2.063767 23 H 3.593243 2.878349 3.585729 2.074403 2.075459 21 22 23 21 C 0.000000 22 H 1.093859 0.000000 23 H 1.104286 1.806202 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 2.078732 -0.745460 -0.738443 2 6 0 1.129147 -1.370491 0.262683 3 6 0 1.075492 1.361587 0.312270 4 6 0 2.087128 0.810071 -0.671433 5 1 0 3.091055 -1.120836 -0.535049 6 1 0 1.839748 -1.094384 -1.752502 7 1 0 3.082971 1.150948 -0.355986 8 1 0 1.929901 1.246321 -1.666694 9 6 0 0.829450 -0.735944 1.454202 10 1 0 0.403351 -1.301178 2.279304 11 6 0 0.794551 0.674672 1.479464 12 1 0 0.334290 1.188290 2.319797 13 1 0 0.915673 2.438199 0.281568 14 1 0 1.011825 -2.451111 0.196180 15 6 0 -0.752403 0.689382 -0.891188 16 1 0 -0.442459 1.342099 -1.695843 17 6 0 -0.757728 -0.694211 -0.894445 18 1 0 -0.451945 -1.351744 -1.696307 19 8 0 -1.798103 -1.144047 -0.087195 20 8 0 -1.802104 1.145788 -0.096755 21 6 0 -2.581793 0.000364 0.219587 22 1 0 -2.822754 0.003940 1.286570 23 1 0 -3.505454 -0.004292 -0.385620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515380 0.9989948 0.9277164 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0717100937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.019340 0.001266 0.006152 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490543515 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153728 0.000202929 -0.000009610 2 6 0.000058263 -0.000206020 0.000146021 3 6 -0.000105111 0.000043487 0.000002182 4 6 -0.000078797 -0.000138871 0.000165539 5 1 0.000028550 0.000031568 0.000085891 6 1 -0.000117356 0.000079753 0.000030696 7 1 0.000011939 -0.000115134 -0.000160721 8 1 0.000110694 -0.000005113 0.000022177 9 6 -0.000148704 0.000245765 -0.000200786 10 1 0.000025253 0.000007945 -0.000005528 11 6 0.000067687 -0.000128246 0.000049031 12 1 -0.000010998 -0.000003068 -0.000009865 13 1 -0.000065607 -0.000006231 -0.000010905 14 1 0.000047201 -0.000022430 -0.000024636 15 6 -0.000044046 0.000333523 -0.000049937 16 1 0.000037282 0.000019181 -0.000034631 17 6 0.000379328 -0.000370750 0.000041094 18 1 0.000010905 -0.000100006 -0.000060404 19 8 -0.000516754 0.000335852 0.000121214 20 8 0.000193679 0.000310617 0.000208475 21 6 -0.000051079 -0.000481542 -0.000284390 22 1 0.000006079 0.000043162 -0.000005888 23 1 0.000007868 -0.000076372 -0.000015019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516754 RMS 0.000159075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393622 RMS 0.000070204 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00059 0.00064 0.00331 0.00483 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02837 0.03216 0.03527 Eigenvalues --- 0.03618 0.04079 0.04363 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07198 0.07202 0.07504 Eigenvalues --- 0.07549 0.07938 0.08524 0.09187 0.09481 Eigenvalues --- 0.09540 0.10073 0.10657 0.10967 0.11803 Eigenvalues --- 0.11868 0.12645 0.14565 0.18594 0.18982 Eigenvalues --- 0.23175 0.25513 0.25810 0.25882 0.28657 Eigenvalues --- 0.29298 0.29887 0.30412 0.31509 0.31908 Eigenvalues --- 0.31976 0.32734 0.33958 0.35267 0.35273 Eigenvalues --- 0.35974 0.36063 0.37276 0.38793 0.39084 Eigenvalues --- 0.41558 0.41593 0.43836 Eigenvectors required to have negative eigenvalues: R11 R7 D69 D67 D72 1 0.56361 0.55920 0.17568 -0.17519 0.15336 D76 R18 D43 D20 D34 1 -0.15177 -0.12387 0.11781 -0.11771 -0.11343 RFO step: Lambda0=3.309004310D-07 Lambda=-1.09591259D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03334626 RMS(Int)= 0.00084092 Iteration 2 RMS(Cart)= 0.00109903 RMS(Int)= 0.00023749 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00023749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86256 -0.00014 0.00000 -0.00093 -0.00090 2.86166 R2 2.94230 0.00017 0.00000 0.00164 0.00174 2.94404 R3 2.07618 0.00000 0.00000 0.00018 0.00018 2.07636 R4 2.07627 -0.00002 0.00000 -0.00078 -0.00078 2.07549 R5 2.61315 -0.00024 0.00000 -0.00087 -0.00087 2.61228 R6 2.05792 -0.00002 0.00000 -0.00017 -0.00017 2.05775 R7 4.37364 0.00001 0.00000 -0.02171 -0.02174 4.35190 R8 2.86295 -0.00011 0.00000 -0.00071 -0.00067 2.86228 R9 2.61379 0.00001 0.00000 -0.00052 -0.00053 2.61326 R10 2.05761 0.00000 0.00000 0.00018 0.00018 2.05779 R11 4.32635 0.00008 0.00000 0.01108 0.01104 4.33739 R12 2.07647 -0.00002 0.00000 -0.00031 -0.00031 2.07616 R13 2.07490 -0.00001 0.00000 0.00058 0.00058 2.07548 R14 2.05437 0.00001 0.00000 -0.00017 -0.00017 2.05420 R15 2.66692 0.00012 0.00000 0.00049 0.00048 2.66740 R16 2.05434 -0.00001 0.00000 -0.00022 -0.00022 2.05411 R17 2.04368 0.00000 0.00000 0.00023 0.00023 2.04391 R18 2.61464 -0.00031 0.00000 -0.00063 -0.00076 2.61388 R19 2.63297 0.00001 0.00000 0.00134 0.00129 2.63426 R20 2.04303 -0.00002 0.00000 0.00068 0.00068 2.04371 R21 2.62963 -0.00024 0.00000 0.00188 0.00191 2.63154 R22 2.68445 0.00024 0.00000 0.00158 0.00163 2.68608 R23 2.68579 -0.00039 0.00000 -0.00571 -0.00572 2.68008 R24 2.06709 -0.00001 0.00000 -0.00160 -0.00160 2.06549 R25 2.08680 0.00002 0.00000 0.00153 0.00153 2.08833 A1 1.96835 0.00001 0.00000 0.00125 0.00068 1.96903 A2 1.89049 -0.00004 0.00000 -0.00440 -0.00423 1.88626 A3 1.92046 -0.00002 0.00000 0.00170 0.00189 1.92235 A4 1.90541 0.00004 0.00000 0.00026 0.00044 1.90585 A5 1.93710 0.00002 0.00000 -0.00010 0.00007 1.93717 A6 1.83670 -0.00002 0.00000 0.00113 0.00104 1.83774 A7 2.11296 0.00005 0.00000 -0.00534 -0.00556 2.10739 A8 2.02263 -0.00005 0.00000 0.00080 0.00099 2.02362 A9 1.63091 0.00001 0.00000 0.01290 0.01276 1.64367 A10 2.07672 0.00000 0.00000 0.00020 0.00018 2.07690 A11 1.69111 0.00001 0.00000 0.00373 0.00384 1.69495 A12 1.74324 -0.00001 0.00000 -0.00601 -0.00596 1.73728 A13 2.09759 0.00004 0.00000 0.00803 0.00781 2.10540 A14 2.02600 -0.00004 0.00000 -0.00272 -0.00255 2.02345 A15 1.65583 0.00001 0.00000 -0.00881 -0.00895 1.64689 A16 2.07719 0.00001 0.00000 -0.00031 -0.00033 2.07687 A17 1.70681 -0.00004 0.00000 -0.00829 -0.00817 1.69864 A18 1.72977 0.00002 0.00000 0.00572 0.00578 1.73555 A19 1.96930 -0.00007 0.00000 0.00033 -0.00025 1.96905 A20 1.90410 0.00008 0.00000 0.00237 0.00254 1.90664 A21 1.93602 0.00003 0.00000 0.00012 0.00028 1.93630 A22 1.88161 0.00001 0.00000 0.00424 0.00441 1.88601 A23 1.92655 -0.00002 0.00000 -0.00449 -0.00431 1.92224 A24 1.84080 -0.00004 0.00000 -0.00252 -0.00260 1.83821 A25 2.09479 -0.00001 0.00000 0.00160 0.00164 2.09643 A26 2.07082 0.00001 0.00000 -0.00134 -0.00142 2.06940 A27 2.09026 0.00000 0.00000 -0.00042 -0.00039 2.08987 A28 2.06720 -0.00005 0.00000 0.00122 0.00113 2.06833 A29 2.09863 0.00002 0.00000 -0.00164 -0.00160 2.09703 A30 2.09041 0.00003 0.00000 -0.00011 -0.00007 2.09034 A31 1.55588 0.00001 0.00000 -0.00636 -0.00632 1.54956 A32 1.87331 0.00003 0.00000 -0.00273 -0.00291 1.87040 A33 1.77789 -0.00003 0.00000 0.00227 0.00267 1.78055 A34 2.21792 -0.00002 0.00000 0.00207 0.00212 2.22004 A35 2.02912 0.00001 0.00000 0.00602 0.00621 2.03534 A36 1.90288 0.00000 0.00000 -0.00361 -0.00398 1.89889 A37 1.86281 0.00002 0.00000 0.00424 0.00405 1.86687 A38 1.53330 0.00005 0.00000 0.01253 0.01264 1.54594 A39 1.79777 -0.00014 0.00000 -0.01806 -0.01776 1.78002 A40 2.22540 -0.00007 0.00000 -0.00518 -0.00520 2.22020 A41 1.90157 0.00012 0.00000 -0.00016 -0.00047 1.90109 A42 2.03210 -0.00003 0.00000 0.00483 0.00510 2.03721 A43 1.85179 -0.00016 0.00000 -0.01215 -0.01346 1.83833 A44 1.85065 -0.00002 0.00000 -0.00837 -0.00994 1.84071 A45 1.87396 0.00003 0.00000 -0.00368 -0.00482 1.86915 A46 1.91221 -0.00007 0.00000 -0.00235 -0.00211 1.91010 A47 1.91738 0.00008 0.00000 0.00169 0.00200 1.91938 A48 1.91274 -0.00001 0.00000 0.00042 0.00070 1.91345 A49 1.91800 -0.00004 0.00000 0.00093 0.00120 1.91920 A50 1.92874 0.00000 0.00000 0.00280 0.00278 1.93152 D1 -0.49728 -0.00004 0.00000 -0.04717 -0.04716 -0.54444 D2 3.04397 -0.00004 0.00000 -0.03566 -0.03568 3.00828 D3 1.25107 -0.00002 0.00000 -0.03564 -0.03570 1.21537 D4 1.61360 -0.00001 0.00000 -0.04908 -0.04909 1.56451 D5 -1.12834 -0.00001 0.00000 -0.03756 -0.03761 -1.16595 D6 -2.92124 0.00001 0.00000 -0.03754 -0.03763 -2.95887 D7 -2.67046 -0.00007 0.00000 -0.04926 -0.04918 -2.71964 D8 0.87079 -0.00006 0.00000 -0.03774 -0.03771 0.83308 D9 -0.92211 -0.00004 0.00000 -0.03772 -0.03773 -0.95984 D10 -0.06909 0.00002 0.00000 0.06182 0.06181 -0.00728 D11 2.02176 0.00005 0.00000 0.06899 0.06896 2.09072 D12 -2.24104 0.00007 0.00000 0.06741 0.06747 -2.17357 D13 -2.17145 0.00003 0.00000 0.06639 0.06642 -2.10503 D14 -0.08059 0.00006 0.00000 0.07356 0.07356 -0.00703 D15 1.93979 0.00008 0.00000 0.07198 0.07207 2.01186 D16 2.09494 0.00001 0.00000 0.06492 0.06486 2.15980 D17 -2.09739 0.00004 0.00000 0.07209 0.07200 -2.02539 D18 -0.07700 0.00006 0.00000 0.07051 0.07051 -0.00649 D19 -2.82011 0.00001 0.00000 0.00727 0.00718 -2.81293 D20 0.57097 0.00002 0.00000 0.00806 0.00797 0.57895 D21 -0.09024 -0.00001 0.00000 -0.00451 -0.00452 -0.09476 D22 -2.98234 0.00001 0.00000 -0.00372 -0.00372 -2.98606 D23 1.74832 -0.00002 0.00000 -0.00925 -0.00915 1.73917 D24 -1.14379 0.00000 0.00000 -0.00846 -0.00835 -1.15213 D25 -1.10334 -0.00003 0.00000 -0.02018 -0.02011 -1.12344 D26 1.14250 -0.00008 0.00000 -0.02041 -0.02024 1.12226 D27 -3.10481 -0.00011 0.00000 -0.01377 -0.01343 -3.11824 D28 1.02366 0.00003 0.00000 -0.02275 -0.02281 1.00084 D29 -3.01369 -0.00003 0.00000 -0.02298 -0.02294 -3.03663 D30 -0.97782 -0.00006 0.00000 -0.01634 -0.01613 -0.99395 D31 3.13727 0.00002 0.00000 -0.02298 -0.02304 3.11423 D32 -0.90008 -0.00003 0.00000 -0.02322 -0.02317 -0.92325 D33 1.13580 -0.00006 0.00000 -0.01658 -0.01636 1.11944 D34 0.60335 -0.00001 0.00000 -0.04724 -0.04726 0.55608 D35 -1.50042 -0.00008 0.00000 -0.05329 -0.05329 -1.55371 D36 2.78047 -0.00003 0.00000 -0.05030 -0.05038 2.73009 D37 -2.96717 0.00000 0.00000 -0.03514 -0.03511 -3.00228 D38 1.21225 -0.00007 0.00000 -0.04118 -0.04114 1.17112 D39 -0.79004 -0.00002 0.00000 -0.03819 -0.03823 -0.82827 D40 -1.17597 0.00003 0.00000 -0.03379 -0.03372 -1.20969 D41 3.00345 -0.00004 0.00000 -0.03983 -0.03974 2.96370 D42 1.00115 0.00000 0.00000 -0.03684 -0.03683 0.96432 D43 -0.59032 -0.00002 0.00000 0.00767 0.00778 -0.58254 D44 2.79905 -0.00001 0.00000 0.01008 0.01020 2.80925 D45 2.99260 -0.00002 0.00000 -0.00428 -0.00428 2.98832 D46 0.09879 0.00000 0.00000 -0.00187 -0.00186 0.09693 D47 1.16021 -0.00002 0.00000 -0.00588 -0.00601 1.15420 D48 -1.73360 -0.00001 0.00000 -0.00347 -0.00359 -1.73719 D49 -1.09820 0.00002 0.00000 -0.01950 -0.01962 -1.11783 D50 1.15027 0.00001 0.00000 -0.02038 -0.02044 1.12984 D51 -3.13467 0.00001 0.00000 -0.02442 -0.02479 3.12373 D52 3.06621 -0.00001 0.00000 -0.02434 -0.02434 3.04187 D53 -0.96850 -0.00002 0.00000 -0.02523 -0.02516 -0.99365 D54 1.02975 -0.00002 0.00000 -0.02927 -0.02951 1.00024 D55 0.95120 -0.00002 0.00000 -0.02325 -0.02325 0.92795 D56 -3.08351 -0.00002 0.00000 -0.02414 -0.02407 -3.10757 D57 -1.08527 -0.00003 0.00000 -0.02818 -0.02842 -1.11368 D58 -0.01127 0.00000 0.00000 0.01117 0.01118 -0.00009 D59 2.88374 -0.00002 0.00000 0.00855 0.00855 2.89229 D60 -2.90403 0.00002 0.00000 0.01166 0.01168 -2.89235 D61 -0.00902 0.00000 0.00000 0.00904 0.00904 0.00002 D62 -0.03219 0.00003 0.00000 0.02799 0.02801 -0.00418 D63 -1.78537 -0.00002 0.00000 0.01000 0.01008 -1.77529 D64 1.89797 -0.00007 0.00000 0.00920 0.00934 1.90731 D65 1.75658 0.00006 0.00000 0.01814 0.01809 1.77467 D66 0.00340 0.00001 0.00000 0.00015 0.00016 0.00356 D67 -2.59645 -0.00004 0.00000 -0.00065 -0.00058 -2.59702 D68 -1.94509 0.00004 0.00000 0.02832 0.02813 -1.91696 D69 2.58492 0.00000 0.00000 0.01033 0.01020 2.59511 D70 -0.01493 -0.00005 0.00000 0.00953 0.00946 -0.00547 D71 -2.13233 -0.00005 0.00000 -0.05759 -0.05727 -2.18961 D72 2.49329 -0.00005 0.00000 -0.05301 -0.05299 2.44029 D73 -0.15604 -0.00003 0.00000 -0.06096 -0.06081 -0.21685 D74 2.15305 0.00007 0.00000 0.04149 0.04116 2.19421 D75 0.17977 0.00007 0.00000 0.04528 0.04506 0.22483 D76 -2.48743 0.00004 0.00000 0.04787 0.04779 -2.43965 D77 -0.27469 -0.00009 0.00000 -0.08320 -0.08317 -0.35786 D78 -2.35072 -0.00006 0.00000 -0.08027 -0.08008 -2.43080 D79 1.81055 -0.00007 0.00000 -0.08331 -0.08345 1.72710 D80 0.26551 0.00007 0.00000 0.08930 0.08936 0.35487 D81 2.34120 0.00000 0.00000 0.08458 0.08445 2.42565 D82 -1.81933 -0.00003 0.00000 0.08892 0.08913 -1.73020 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.150910 0.001800 NO RMS Displacement 0.033424 0.001200 NO Predicted change in Energy=-6.288217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114865 0.777413 -0.614163 2 6 0 -1.115043 1.367494 0.358128 3 6 0 -1.107948 -1.365071 0.359191 4 6 0 -2.114966 -0.780499 -0.609506 5 1 0 -3.114502 1.139601 -0.336984 6 1 0 -1.935222 1.167828 -1.624891 7 1 0 -3.112295 -1.141660 -0.323248 8 1 0 -1.941874 -1.176088 -1.619357 9 6 0 -0.795647 0.708245 1.530432 10 1 0 -0.333077 1.249419 2.351898 11 6 0 -0.791773 -0.703278 1.531545 12 1 0 -0.326403 -1.241032 2.353615 13 1 0 -0.968470 -2.443819 0.307880 14 1 0 -0.979184 2.446615 0.305497 15 6 0 0.717143 -0.691180 -0.858624 16 1 0 0.395443 -1.344024 -1.658710 17 6 0 0.720225 0.692023 -0.858018 18 1 0 0.398661 1.347075 -1.656213 19 8 0 1.773571 1.140970 -0.065482 20 8 0 1.774690 -1.143083 -0.070849 21 6 0 2.585052 -0.003179 0.164360 22 1 0 2.927363 -0.003816 1.202385 23 1 0 3.444857 -0.001767 -0.529880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 2.559597 2.732574 0.000000 4 C 1.557919 2.559304 1.514656 0.000000 5 H 1.098764 2.129073 3.283945 2.181771 0.000000 6 H 1.098302 2.155208 3.322129 2.204381 1.746484 7 H 2.182279 3.278588 2.129094 1.098656 2.281303 8 H 2.203748 3.326245 2.155412 1.098295 2.895160 9 C 2.518811 1.382360 2.401661 2.921694 3.008388 10 H 3.492145 2.144885 3.377404 4.008192 3.870203 11 C 2.923540 2.401980 1.382878 2.518115 3.504665 12 H 4.010041 3.377622 2.145676 3.491581 4.547552 13 H 3.541288 3.814461 1.088937 2.218712 4.226370 14 H 2.218509 1.088912 3.814238 3.541397 2.584695 15 C 3.199499 3.012562 2.295247 2.844447 4.278477 16 H 3.448655 3.701559 2.516457 2.778587 4.498341 17 C 2.846839 2.302929 3.009228 3.204433 3.895759 18 H 2.779963 2.519779 3.699657 3.455502 3.758421 19 O 3.943749 2.928284 3.842361 4.371353 4.895607 20 O 4.371742 3.851957 2.922981 3.943481 5.402376 21 C 4.827488 3.950569 3.940934 4.826310 5.834570 22 H 5.416108 4.351357 4.341397 5.413988 6.338864 23 H 5.614689 4.843152 4.834985 5.614659 6.660715 6 7 8 9 10 6 H 0.000000 7 H 2.900606 0.000000 8 H 2.343932 1.746703 0.000000 9 C 3.386135 3.496446 3.845220 0.000000 10 H 4.288167 4.538470 4.923634 1.087036 0.000000 11 C 3.843385 3.002875 3.387398 1.411529 2.167119 12 H 4.921323 3.864798 4.289344 2.167372 2.490461 13 H 4.208825 2.586489 2.503778 3.385263 4.268692 14 H 2.505135 4.221516 4.213764 2.134498 2.457334 15 C 3.328380 3.892833 2.807885 3.155077 3.895681 16 H 3.426740 3.758808 2.343672 3.975064 4.831321 17 C 2.804618 4.282124 3.340097 2.828926 3.423988 18 H 2.340966 4.505265 3.441775 3.462539 4.075528 19 O 4.023384 5.398937 4.646268 3.055335 3.208341 20 O 4.638836 4.893498 4.026389 3.549387 4.004553 21 C 5.000555 5.830408 5.005039 3.715023 3.856138 22 H 5.745517 6.332434 5.748558 3.804662 3.677288 23 H 5.613577 6.658701 5.619862 4.767691 4.913542 11 12 13 14 15 11 C 0.000000 12 H 1.086990 0.000000 13 H 2.134961 2.458450 0.000000 14 H 3.385283 4.268448 4.890446 0.000000 15 C 2.826637 3.421959 2.696992 3.752127 0.000000 16 H 3.463779 4.078042 2.633873 4.485159 1.081589 17 C 3.153254 3.891879 3.747601 2.705614 1.383207 18 H 3.972768 4.827291 4.483033 2.637375 2.211801 19 O 3.540160 3.991974 4.528675 3.069200 2.258736 20 O 3.057421 3.209706 3.059457 4.539976 1.393991 21 C 3.709754 3.847296 4.313332 4.327261 2.238063 22 H 3.798627 3.666474 4.683083 4.697885 3.099242 23 H 4.763467 4.906397 5.113014 5.124896 2.832629 16 17 18 19 20 16 H 0.000000 17 C 2.211805 0.000000 18 H 2.691103 1.081486 0.000000 19 O 3.257730 1.392552 2.112647 0.000000 20 O 2.112818 2.258128 3.256949 2.284059 0.000000 21 C 3.148942 2.237441 3.149282 1.421410 1.418235 22 H 4.048783 3.098533 4.048558 2.061373 2.060997 23 H 3.517789 2.830660 3.516718 2.077188 2.074312 21 22 23 21 C 0.000000 22 H 1.093011 0.000000 23 H 1.105096 1.807912 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 2.082800 -0.772360 -0.715679 2 6 0 1.109026 -1.367144 0.279905 3 6 0 1.098477 1.365389 0.290640 4 6 0 2.081034 0.785526 -0.705615 5 1 0 3.089686 -1.134135 -0.465513 6 1 0 1.877761 -1.159542 -1.722811 7 1 0 3.084923 1.147060 -0.443802 8 1 0 1.881565 1.184349 -1.709310 9 6 0 0.818996 -0.712366 1.462304 10 1 0 0.378362 -1.256993 2.293490 11 6 0 0.813352 0.699138 1.468419 12 1 0 0.368559 1.233426 2.304028 13 1 0 0.956352 2.444116 0.246673 14 1 0 0.973236 -2.446262 0.227031 15 6 0 -0.756421 0.693202 -0.882252 16 1 0 -0.456204 1.349232 -1.688062 17 6 0 -0.757723 -0.689998 -0.886371 18 1 0 -0.455926 -1.341862 -1.694829 19 8 0 -1.789799 -1.143104 -0.068619 20 8 0 -1.793967 1.140950 -0.066023 21 6 0 -2.596569 -0.000860 0.185952 22 1 0 -2.912114 -0.004260 1.232419 23 1 0 -3.473914 -0.001057 -0.485987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9579851 0.9994957 0.9273049 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3945305648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006553 -0.000096 0.001835 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490550497 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146869 -0.000137838 0.000005586 2 6 0.000054166 0.000128274 -0.000187210 3 6 0.000002416 -0.000027512 0.000011870 4 6 0.000129272 0.000110703 -0.000164337 5 1 0.000000241 -0.000040078 0.000016557 6 1 0.000021537 -0.000049377 -0.000032647 7 1 -0.000026258 0.000063843 0.000058733 8 1 -0.000007989 0.000021618 -0.000017293 9 6 0.000052397 -0.000259447 0.000239988 10 1 -0.000020273 -0.000004159 0.000003203 11 6 -0.000060870 0.000161774 0.000015295 12 1 0.000017104 0.000009231 -0.000000794 13 1 -0.000002406 -0.000002126 0.000018109 14 1 -0.000007275 0.000016453 0.000001154 15 6 -0.000187450 -0.000518937 -0.000030920 16 1 0.000019773 -0.000035689 0.000013263 17 6 -0.000976883 0.000610427 -0.000201465 18 1 -0.000036942 0.000137319 0.000059702 19 8 0.001267485 -0.000453504 -0.000377903 20 8 0.000065170 -0.000756244 -0.000299546 21 6 0.000094637 0.000967861 0.000774898 22 1 -0.000026925 -0.000088586 0.000104317 23 1 -0.000224060 0.000145993 -0.000010558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267485 RMS 0.000301751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749379 RMS 0.000130403 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00070 0.00234 0.00337 0.00493 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02303 Eigenvalues --- 0.02381 0.02529 0.02835 0.03216 0.03529 Eigenvalues --- 0.03619 0.04080 0.04362 0.04647 0.05185 Eigenvalues --- 0.05189 0.05474 0.07159 0.07201 0.07504 Eigenvalues --- 0.07532 0.07942 0.08524 0.09185 0.09439 Eigenvalues --- 0.09547 0.10096 0.10658 0.10964 0.11803 Eigenvalues --- 0.11867 0.12618 0.14567 0.18587 0.18974 Eigenvalues --- 0.22977 0.25515 0.25652 0.25893 0.28663 Eigenvalues --- 0.29005 0.29883 0.30412 0.31509 0.31910 Eigenvalues --- 0.31921 0.32751 0.33966 0.35266 0.35272 Eigenvalues --- 0.35974 0.36064 0.37249 0.38792 0.39084 Eigenvalues --- 0.41548 0.41564 0.43836 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 D72 1 -0.56314 -0.55980 0.17575 -0.17442 -0.15502 D76 R18 D43 D20 D1 1 0.15345 0.12349 -0.11832 0.11744 -0.11222 RFO step: Lambda0=8.291173068D-07 Lambda=-8.00327747D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01477613 RMS(Int)= 0.00028362 Iteration 2 RMS(Cart)= 0.00034032 RMS(Int)= 0.00009180 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 0.00011 0.00000 0.00065 0.00067 2.86234 R2 2.94404 -0.00010 0.00000 -0.00089 -0.00083 2.94321 R3 2.07636 -0.00001 0.00000 -0.00009 -0.00009 2.07628 R4 2.07549 0.00001 0.00000 0.00010 0.00010 2.07559 R5 2.61228 0.00025 0.00000 0.00089 0.00088 2.61316 R6 2.05775 0.00002 0.00000 0.00004 0.00004 2.05778 R7 4.35190 -0.00005 0.00000 -0.00140 -0.00141 4.35049 R8 2.86228 0.00007 0.00000 0.00004 0.00006 2.86234 R9 2.61326 0.00005 0.00000 -0.00014 -0.00015 2.61311 R10 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05775 R11 4.33739 -0.00003 0.00000 0.00923 0.00922 4.34661 R12 2.07616 0.00002 0.00000 0.00015 0.00015 2.07631 R13 2.07548 0.00001 0.00000 0.00000 0.00000 2.07547 R14 2.05420 -0.00001 0.00000 0.00008 0.00008 2.05428 R15 2.66740 -0.00013 0.00000 -0.00019 -0.00021 2.66719 R16 2.05411 0.00000 0.00000 0.00018 0.00018 2.05429 R17 2.04391 0.00001 0.00000 -0.00037 -0.00037 2.04354 R18 2.61388 0.00055 0.00000 0.00049 0.00047 2.61435 R19 2.63426 0.00037 0.00000 -0.00211 -0.00210 2.63216 R20 2.04371 0.00005 0.00000 -0.00019 -0.00019 2.04352 R21 2.63154 0.00064 0.00000 0.00047 0.00046 2.63200 R22 2.68608 -0.00048 0.00000 -0.00159 -0.00162 2.68446 R23 2.68008 0.00075 0.00000 0.00433 0.00432 2.68440 R24 2.06549 0.00009 0.00000 0.00109 0.00109 2.06658 R25 2.08833 -0.00017 0.00000 -0.00111 -0.00111 2.08722 A1 1.96903 0.00000 0.00000 0.00021 0.00020 1.96922 A2 1.88626 0.00001 0.00000 -0.00001 -0.00001 1.88625 A3 1.92235 0.00002 0.00000 0.00027 0.00028 1.92263 A4 1.90585 -0.00004 0.00000 -0.00044 -0.00044 1.90541 A5 1.93717 -0.00002 0.00000 -0.00051 -0.00051 1.93666 A6 1.83774 0.00002 0.00000 0.00051 0.00051 1.83825 A7 2.10739 -0.00007 0.00000 -0.00090 -0.00091 2.10649 A8 2.02362 0.00006 0.00000 -0.00002 0.00000 2.02362 A9 1.64367 -0.00004 0.00000 -0.00055 -0.00058 1.64309 A10 2.07690 0.00001 0.00000 0.00005 0.00003 2.07693 A11 1.69495 0.00007 0.00000 0.00276 0.00278 1.69772 A12 1.73728 -0.00002 0.00000 -0.00018 -0.00017 1.73711 A13 2.10540 -0.00004 0.00000 -0.00003 -0.00004 2.10536 A14 2.02345 0.00004 0.00000 0.00049 0.00051 2.02396 A15 1.64689 -0.00005 0.00000 -0.00200 -0.00203 1.64486 A16 2.07687 -0.00001 0.00000 0.00021 0.00019 2.07706 A17 1.69864 0.00008 0.00000 0.00045 0.00047 1.69911 A18 1.73555 -0.00002 0.00000 -0.00008 -0.00008 1.73547 A19 1.96905 0.00006 0.00000 0.00028 0.00027 1.96932 A20 1.90664 -0.00008 0.00000 -0.00131 -0.00131 1.90533 A21 1.93630 -0.00001 0.00000 0.00022 0.00022 1.93653 A22 1.88601 -0.00002 0.00000 -0.00041 -0.00040 1.88561 A23 1.92224 0.00001 0.00000 0.00084 0.00084 1.92308 A24 1.83821 0.00003 0.00000 0.00034 0.00034 1.83854 A25 2.09643 0.00000 0.00000 0.00011 0.00011 2.09654 A26 2.06940 0.00000 0.00000 -0.00033 -0.00032 2.06909 A27 2.08987 0.00000 0.00000 0.00036 0.00035 2.09022 A28 2.06833 0.00005 0.00000 0.00054 0.00055 2.06889 A29 2.09703 -0.00002 0.00000 -0.00021 -0.00022 2.09681 A30 2.09034 -0.00003 0.00000 -0.00010 -0.00011 2.09023 A31 1.54956 0.00001 0.00000 -0.00310 -0.00311 1.54645 A32 1.87040 -0.00006 0.00000 -0.00168 -0.00168 1.86872 A33 1.78055 0.00009 0.00000 0.00356 0.00369 1.78425 A34 2.22004 0.00000 0.00000 0.00081 0.00084 2.22088 A35 2.03534 0.00000 0.00000 -0.00304 -0.00296 2.03237 A36 1.89889 -0.00002 0.00000 0.00295 0.00279 1.90168 A37 1.86687 -0.00003 0.00000 0.00117 0.00118 1.86805 A38 1.54594 -0.00003 0.00000 -0.00082 -0.00083 1.54511 A39 1.78002 0.00024 0.00000 0.00614 0.00622 1.78624 A40 2.22020 0.00011 0.00000 0.00093 0.00096 2.22115 A41 1.90109 -0.00021 0.00000 0.00055 0.00038 1.90147 A42 2.03721 0.00004 0.00000 -0.00481 -0.00471 2.03249 A43 1.83833 0.00032 0.00000 0.00987 0.00924 1.84757 A44 1.84071 -0.00001 0.00000 0.00740 0.00680 1.84751 A45 1.86915 0.00005 0.00000 0.00404 0.00354 1.87269 A46 1.91010 0.00016 0.00000 0.00206 0.00217 1.91227 A47 1.91938 -0.00029 0.00000 -0.00172 -0.00158 1.91780 A48 1.91345 0.00003 0.00000 -0.00126 -0.00114 1.91231 A49 1.91920 -0.00005 0.00000 -0.00139 -0.00127 1.91793 A50 1.93152 0.00010 0.00000 -0.00154 -0.00155 1.92996 D1 -0.54444 0.00001 0.00000 -0.00197 -0.00196 -0.54640 D2 3.00828 0.00002 0.00000 0.00028 0.00029 3.00857 D3 1.21537 0.00005 0.00000 0.00078 0.00078 1.21615 D4 1.56451 -0.00003 0.00000 -0.00240 -0.00240 1.56212 D5 -1.16595 -0.00002 0.00000 -0.00015 -0.00015 -1.16609 D6 -2.95887 0.00001 0.00000 0.00035 0.00035 -2.95852 D7 -2.71964 0.00001 0.00000 -0.00165 -0.00165 -2.72130 D8 0.83308 0.00003 0.00000 0.00060 0.00060 0.83368 D9 -0.95984 0.00005 0.00000 0.00109 0.00109 -0.95875 D10 -0.00728 0.00003 0.00000 0.00195 0.00195 -0.00533 D11 2.09072 -0.00001 0.00000 0.00072 0.00071 2.09143 D12 -2.17357 -0.00002 0.00000 0.00047 0.00047 -2.17310 D13 -2.10503 0.00004 0.00000 0.00214 0.00214 -2.10289 D14 -0.00703 -0.00001 0.00000 0.00090 0.00090 -0.00613 D15 2.01186 -0.00002 0.00000 0.00066 0.00066 2.01252 D16 2.15980 0.00004 0.00000 0.00207 0.00207 2.16188 D17 -2.02539 0.00000 0.00000 0.00084 0.00083 -2.02455 D18 -0.00649 -0.00001 0.00000 0.00059 0.00059 -0.00590 D19 -2.81293 0.00000 0.00000 0.00209 0.00208 -2.81085 D20 0.57895 -0.00002 0.00000 0.00141 0.00141 0.58035 D21 -0.09476 0.00000 0.00000 -0.00025 -0.00025 -0.09501 D22 -2.98606 -0.00002 0.00000 -0.00094 -0.00093 -2.98699 D23 1.73917 0.00002 0.00000 0.00123 0.00125 1.74042 D24 -1.15213 0.00001 0.00000 0.00054 0.00057 -1.15157 D25 -1.12344 -0.00002 0.00000 -0.00120 -0.00121 -1.12466 D26 1.12226 0.00008 0.00000 -0.00026 -0.00025 1.12201 D27 -3.11824 0.00013 0.00000 -0.00488 -0.00477 -3.12301 D28 1.00084 -0.00008 0.00000 -0.00177 -0.00180 0.99905 D29 -3.03663 0.00001 0.00000 -0.00083 -0.00083 -3.03747 D30 -0.99395 0.00006 0.00000 -0.00546 -0.00535 -0.99930 D31 3.11423 -0.00006 0.00000 -0.00102 -0.00105 3.11318 D32 -0.92325 0.00003 0.00000 -0.00008 -0.00009 -0.92334 D33 1.11944 0.00008 0.00000 -0.00470 -0.00461 1.11482 D34 0.55608 -0.00003 0.00000 -0.00162 -0.00162 0.55446 D35 -1.55371 0.00005 0.00000 0.00013 0.00013 -1.55358 D36 2.73009 0.00001 0.00000 -0.00049 -0.00049 2.72960 D37 -3.00228 -0.00004 0.00000 0.00013 0.00013 -3.00215 D38 1.17112 0.00004 0.00000 0.00188 0.00188 1.17299 D39 -0.82827 0.00000 0.00000 0.00126 0.00126 -0.82701 D40 -1.20969 -0.00009 0.00000 -0.00090 -0.00091 -1.21060 D41 2.96370 -0.00001 0.00000 0.00084 0.00084 2.96454 D42 0.96432 -0.00004 0.00000 0.00023 0.00022 0.96454 D43 -0.58254 0.00002 0.00000 0.00109 0.00108 -0.58145 D44 2.80925 0.00002 0.00000 0.00010 0.00010 2.80936 D45 2.98832 0.00002 0.00000 -0.00078 -0.00079 2.98754 D46 0.09693 0.00002 0.00000 -0.00177 -0.00177 0.09516 D47 1.15420 0.00000 0.00000 -0.00101 -0.00104 1.15316 D48 -1.73719 0.00000 0.00000 -0.00200 -0.00202 -1.73921 D49 -1.11783 -0.00002 0.00000 0.00003 0.00001 -1.11782 D50 1.12984 -0.00003 0.00000 -0.00064 -0.00063 1.12921 D51 3.12373 -0.00003 0.00000 0.00356 0.00345 3.12718 D52 3.04187 0.00001 0.00000 0.00039 0.00037 3.04224 D53 -0.99365 0.00001 0.00000 -0.00029 -0.00026 -0.99392 D54 1.00024 0.00000 0.00000 0.00391 0.00382 1.00405 D55 0.92795 0.00000 0.00000 0.00007 0.00007 0.92802 D56 -3.10757 0.00000 0.00000 -0.00061 -0.00057 -3.10814 D57 -1.11368 -0.00001 0.00000 0.00359 0.00351 -1.11017 D58 -0.00009 0.00000 0.00000 -0.00104 -0.00104 -0.00113 D59 2.89229 0.00001 0.00000 -0.00007 -0.00008 2.89221 D60 -2.89235 -0.00001 0.00000 -0.00169 -0.00168 -2.89404 D61 0.00002 0.00000 0.00000 -0.00072 -0.00072 -0.00070 D62 -0.00418 0.00002 0.00000 0.00119 0.00119 -0.00299 D63 -1.77529 0.00004 0.00000 0.00088 0.00087 -1.77442 D64 1.90731 0.00018 0.00000 0.00903 0.00907 1.91638 D65 1.77467 -0.00002 0.00000 -0.00399 -0.00399 1.77068 D66 0.00356 0.00000 0.00000 -0.00431 -0.00432 -0.00075 D67 -2.59702 0.00014 0.00000 0.00385 0.00388 -2.59314 D68 -1.91696 -0.00005 0.00000 -0.00343 -0.00351 -1.92047 D69 2.59511 -0.00003 0.00000 -0.00375 -0.00383 2.59128 D70 -0.00547 0.00011 0.00000 0.00441 0.00437 -0.00111 D71 -2.18961 0.00018 0.00000 0.03094 0.03099 -2.15862 D72 2.44029 0.00012 0.00000 0.03341 0.03340 2.47369 D73 -0.21685 0.00014 0.00000 0.03181 0.03187 -0.18497 D74 2.19421 -0.00020 0.00000 -0.03366 -0.03376 2.16045 D75 0.22483 -0.00020 0.00000 -0.03800 -0.03811 0.18672 D76 -2.43965 -0.00011 0.00000 -0.03260 -0.03268 -2.47233 D77 -0.35786 0.00027 0.00000 0.05822 0.05823 -0.29963 D78 -2.43080 0.00012 0.00000 0.05629 0.05636 -2.37444 D79 1.72710 0.00007 0.00000 0.05797 0.05790 1.78500 D80 0.35487 -0.00024 0.00000 -0.05594 -0.05593 0.29894 D81 2.42565 0.00000 0.00000 -0.05185 -0.05192 2.37373 D82 -1.73020 0.00011 0.00000 -0.05549 -0.05540 -1.78560 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.097865 0.001800 NO RMS Displacement 0.014753 0.001200 NO Predicted change in Energy=-4.065357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115389 0.777066 -0.610004 2 6 0 -1.109695 1.366979 0.356873 3 6 0 -1.105743 -1.365951 0.359047 4 6 0 -2.116047 -0.780407 -0.605681 5 1 0 -3.113361 1.139097 -0.326862 6 1 0 -1.941416 1.167130 -1.621918 7 1 0 -3.112607 -1.139925 -0.314408 8 1 0 -1.948370 -1.176069 -1.616415 9 6 0 -0.786211 0.707539 1.528498 10 1 0 -0.320685 1.248622 2.348407 11 6 0 -0.783472 -0.703876 1.529486 12 1 0 -0.315276 -1.242012 2.349825 13 1 0 -0.966601 -2.444689 0.307110 14 1 0 -0.974088 2.446126 0.303745 15 6 0 0.716173 -0.691060 -0.872104 16 1 0 0.387149 -1.344812 -1.668198 17 6 0 0.717045 0.692396 -0.871130 18 1 0 0.389517 1.347909 -1.666379 19 8 0 1.781260 1.143393 -0.094000 20 8 0 1.780663 -1.144797 -0.096797 21 6 0 2.578742 -0.001259 0.173901 22 1 0 2.875575 -0.002603 1.226431 23 1 0 3.468574 -0.000610 -0.480420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514684 0.000000 3 C 2.559486 2.732933 0.000000 4 C 1.557479 2.559398 1.514687 0.000000 5 H 1.098719 2.129343 3.282722 2.181025 0.000000 6 H 1.098356 2.155763 3.322510 2.203663 1.746829 7 H 2.180981 3.278238 2.128880 1.098738 2.279057 8 H 2.203518 3.326309 2.156045 1.098293 2.894848 9 C 2.518877 1.382826 2.401890 2.921843 3.007363 10 H 3.492210 2.145403 3.377849 4.008356 3.868863 11 C 2.923117 2.402058 1.382797 2.518045 3.502994 12 H 4.009697 3.377839 2.145552 3.491543 4.545725 13 H 3.541259 3.814677 1.088914 2.219065 4.225402 14 H 2.218844 1.088931 3.814750 3.541418 2.585049 15 C 3.200286 3.013254 2.300128 2.846126 4.279263 16 H 3.447439 3.700711 2.517717 2.777316 4.496950 17 C 2.845706 2.302180 3.012090 3.204064 3.894584 18 H 2.777832 2.518244 3.701783 3.454369 3.756071 19 O 3.947700 2.934433 3.851863 4.376280 4.900159 20 O 4.374491 3.856035 2.930537 3.946656 5.405606 21 C 4.822361 3.938289 3.933458 4.822433 5.826767 22 H 5.374952 4.302821 4.296739 5.373817 6.291547 23 H 5.639345 4.850969 4.846982 5.640192 6.681645 6 7 8 9 10 6 H 0.000000 7 H 2.898926 0.000000 8 H 2.343215 1.746990 0.000000 9 C 3.386863 3.495933 3.845656 0.000000 10 H 4.289160 4.537684 4.924256 1.087077 0.000000 11 C 3.843546 3.002492 3.387720 1.411418 2.167269 12 H 4.921690 3.864404 4.289802 2.167281 2.490641 13 H 4.209115 2.587283 2.504639 3.385391 4.269034 14 H 2.505940 4.220799 4.213850 2.134948 2.457966 15 C 3.328343 3.895132 2.808740 3.158500 3.899889 16 H 3.425522 3.758060 2.342179 3.975900 4.833224 17 C 2.802939 4.281773 3.339319 2.831647 3.428075 18 H 2.338356 4.503556 3.440738 3.464052 4.078328 19 O 4.024104 5.404818 4.648418 3.068285 3.224066 20 O 4.639491 4.898109 4.026898 3.558311 4.015364 21 C 5.002191 5.824642 5.008009 3.695975 3.833713 22 H 5.717060 6.286972 5.720948 3.742222 3.611160 23 H 5.651072 6.681133 5.658221 4.758195 4.890943 11 12 13 14 15 11 C 0.000000 12 H 1.087085 0.000000 13 H 2.134987 2.458321 0.000000 14 H 3.385453 4.268822 4.890822 0.000000 15 C 2.831383 3.427573 2.701386 3.752537 0.000000 16 H 3.465016 4.080255 2.635187 4.484722 1.081395 17 C 3.156594 3.896431 3.750229 2.704779 1.383457 18 H 3.974831 4.830561 4.485256 2.635695 2.212458 19 O 3.553302 4.007231 4.537176 3.073639 2.259441 20 O 3.068223 3.223099 3.065994 4.543547 1.392882 21 C 3.692663 3.827460 4.307848 4.316149 2.244797 22 H 3.737947 3.602732 4.644487 4.654839 3.088825 23 H 4.755438 4.885579 5.124891 5.132121 2.864585 16 17 18 19 20 16 H 0.000000 17 C 2.212321 0.000000 18 H 2.692722 1.081384 0.000000 19 O 3.257731 1.392797 2.109775 0.000000 20 O 2.109785 2.259681 3.257677 2.288192 0.000000 21 C 3.162522 2.244808 3.162212 1.420554 1.420524 22 H 4.046316 3.089020 4.046322 2.062613 2.062613 23 H 3.565512 2.864231 3.564490 2.074871 2.074940 21 22 23 21 C 0.000000 22 H 1.093587 0.000000 23 H 1.104508 1.806929 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 2.082823 -0.775501 -0.710256 2 6 0 1.105398 -1.366907 0.284302 3 6 0 1.100416 1.366016 0.289619 4 6 0 2.082981 0.781967 -0.704227 5 1 0 3.088621 -1.137411 -0.456141 6 1 0 1.880167 -1.164529 -1.717219 7 1 0 3.087311 1.141596 -0.441145 8 1 0 1.886339 1.178664 -1.709319 9 6 0 0.815253 -0.708893 1.465421 10 1 0 0.373558 -1.251075 2.297695 11 6 0 0.811978 0.702520 1.468051 12 1 0 0.367194 1.239553 2.302027 13 1 0 0.959415 2.444750 0.242873 14 1 0 0.968760 -2.446054 0.233874 15 6 0 -0.755658 0.691689 -0.889729 16 1 0 -0.449774 1.346456 -1.694173 17 6 0 -0.755949 -0.691767 -0.890265 18 1 0 -0.451012 -1.346266 -1.695272 19 8 0 -1.797347 -1.144075 -0.083549 20 8 0 -1.797747 1.144117 -0.083825 21 6 0 -2.587308 -0.000063 0.208294 22 1 0 -2.853952 -0.000001 1.268875 23 1 0 -3.495470 -0.000379 -0.420340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533542 0.9989494 0.9273409 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1271563969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001139 0.000055 0.000410 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586165 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033468 0.000078993 0.000013034 2 6 0.000006756 -0.000062683 0.000047160 3 6 0.000004437 0.000042032 -0.000018523 4 6 -0.000009393 -0.000081007 0.000025355 5 1 0.000010889 0.000028278 -0.000006341 6 1 -0.000007024 0.000018109 0.000011264 7 1 0.000011529 -0.000030249 -0.000025305 8 1 0.000007230 -0.000016943 0.000006619 9 6 -0.000014289 0.000034915 -0.000048420 10 1 0.000003049 0.000002546 -0.000000134 11 6 -0.000010730 -0.000021620 0.000022428 12 1 -0.000001199 0.000001471 -0.000003261 13 1 -0.000017249 -0.000002008 0.000004672 14 1 0.000009937 -0.000002938 -0.000009046 15 6 -0.000018294 0.000059477 0.000019707 16 1 0.000016153 0.000011136 -0.000019286 17 6 0.000056986 -0.000057540 -0.000030982 18 1 -0.000014016 -0.000007015 -0.000002864 19 8 -0.000064850 0.000016593 0.000030437 20 8 0.000002948 -0.000005627 0.000025039 21 6 -0.000008665 -0.000002539 -0.000051340 22 1 -0.000007709 0.000005153 0.000003941 23 1 0.000010037 -0.000008531 0.000005847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081007 RMS 0.000027968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087998 RMS 0.000014608 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00073 0.00250 0.00344 0.00510 Eigenvalues --- 0.01345 0.01447 0.01499 0.01603 0.02308 Eigenvalues --- 0.02393 0.02531 0.02830 0.03214 0.03535 Eigenvalues --- 0.03623 0.04080 0.04362 0.04645 0.05177 Eigenvalues --- 0.05189 0.05473 0.07078 0.07201 0.07504 Eigenvalues --- 0.07508 0.07949 0.08525 0.09165 0.09459 Eigenvalues --- 0.09560 0.10183 0.10660 0.10968 0.11804 Eigenvalues --- 0.11868 0.12643 0.14569 0.18598 0.18974 Eigenvalues --- 0.23062 0.25517 0.25796 0.25894 0.28659 Eigenvalues --- 0.29211 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31967 0.32765 0.33976 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37438 0.38792 0.39117 Eigenvalues --- 0.41567 0.41592 0.43836 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 D72 1 0.56276 0.56122 -0.17582 0.17377 0.15532 D76 R18 D43 D20 D34 1 -0.15319 -0.12327 0.11802 -0.11697 -0.11251 RFO step: Lambda0=3.101492386D-09 Lambda=-7.13930249D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212925 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86234 -0.00004 0.00000 -0.00010 -0.00010 2.86223 R2 2.94321 0.00009 0.00000 0.00036 0.00036 2.94357 R3 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R4 2.07559 -0.00001 0.00000 -0.00006 -0.00006 2.07553 R5 2.61316 -0.00005 0.00000 -0.00013 -0.00013 2.61303 R6 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 4.35049 -0.00002 0.00000 -0.00157 -0.00157 4.34892 R8 2.86234 -0.00004 0.00000 -0.00011 -0.00011 2.86224 R9 2.61311 0.00001 0.00000 -0.00003 -0.00003 2.61308 R10 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R11 4.34661 0.00001 0.00000 0.00113 0.00113 4.34774 R12 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R13 2.07547 0.00000 0.00000 0.00005 0.00005 2.07552 R14 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.66719 0.00001 0.00000 0.00003 0.00003 2.66722 R16 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R18 2.61435 -0.00005 0.00000 -0.00013 -0.00013 2.61422 R19 2.63216 0.00000 0.00000 -0.00006 -0.00006 2.63210 R20 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R21 2.63200 -0.00004 0.00000 0.00008 0.00008 2.63209 R22 2.68446 0.00000 0.00000 -0.00010 -0.00010 2.68436 R23 2.68440 -0.00002 0.00000 0.00006 0.00006 2.68446 R24 2.06658 0.00000 0.00000 -0.00003 -0.00003 2.06655 R25 2.08722 0.00001 0.00000 0.00004 0.00004 2.08726 A1 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A2 1.88625 -0.00001 0.00000 -0.00027 -0.00026 1.88599 A3 1.92263 -0.00001 0.00000 0.00009 0.00009 1.92272 A4 1.90541 0.00002 0.00000 0.00023 0.00023 1.90564 A5 1.93666 0.00001 0.00000 0.00002 0.00002 1.93668 A6 1.83825 -0.00001 0.00000 -0.00003 -0.00003 1.83822 A7 2.10649 0.00002 0.00000 -0.00036 -0.00036 2.10613 A8 2.02362 -0.00001 0.00000 0.00005 0.00005 2.02367 A9 1.64309 -0.00001 0.00000 0.00070 0.00070 1.64379 A10 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A11 1.69772 0.00001 0.00000 0.00067 0.00067 1.69840 A12 1.73711 -0.00001 0.00000 -0.00072 -0.00072 1.73639 A13 2.10536 0.00002 0.00000 0.00065 0.00065 2.10601 A14 2.02396 -0.00001 0.00000 -0.00028 -0.00028 2.02369 A15 1.64486 0.00000 0.00000 -0.00078 -0.00078 1.64408 A16 2.07706 0.00000 0.00000 -0.00012 -0.00012 2.07694 A17 1.69911 0.00000 0.00000 -0.00047 -0.00047 1.69865 A18 1.73547 0.00001 0.00000 0.00065 0.00065 1.73611 A19 1.96932 -0.00003 0.00000 -0.00016 -0.00017 1.96916 A20 1.90533 0.00002 0.00000 0.00031 0.00031 1.90564 A21 1.93653 0.00002 0.00000 0.00014 0.00014 1.93667 A22 1.88561 0.00000 0.00000 0.00034 0.00035 1.88596 A23 1.92308 0.00000 0.00000 -0.00033 -0.00033 1.92275 A24 1.83854 -0.00001 0.00000 -0.00029 -0.00029 1.83825 A25 2.09654 0.00000 0.00000 0.00013 0.00013 2.09667 A26 2.06909 0.00000 0.00000 -0.00013 -0.00013 2.06895 A27 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A28 2.06889 -0.00001 0.00000 0.00002 0.00002 2.06890 A29 2.09681 0.00000 0.00000 -0.00011 -0.00011 2.09670 A30 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A31 1.54645 0.00001 0.00000 -0.00032 -0.00032 1.54613 A32 1.86872 0.00000 0.00000 -0.00020 -0.00020 1.86852 A33 1.78425 -0.00001 0.00000 0.00053 0.00054 1.78478 A34 2.22088 -0.00001 0.00000 -0.00008 -0.00008 2.22081 A35 2.03237 0.00000 0.00000 0.00023 0.00023 2.03261 A36 1.90168 0.00001 0.00000 -0.00011 -0.00011 1.90157 A37 1.86805 0.00001 0.00000 0.00020 0.00019 1.86824 A38 1.54511 0.00001 0.00000 0.00075 0.00075 1.54586 A39 1.78624 -0.00004 0.00000 -0.00119 -0.00119 1.78506 A40 2.22115 0.00000 0.00000 -0.00020 -0.00020 2.22095 A41 1.90147 0.00002 0.00000 0.00012 0.00012 1.90159 A42 2.03249 0.00000 0.00000 0.00013 0.00013 2.03262 A43 1.84757 -0.00001 0.00000 -0.00032 -0.00032 1.84726 A44 1.84751 -0.00002 0.00000 -0.00028 -0.00028 1.84723 A45 1.87269 0.00000 0.00000 -0.00005 -0.00005 1.87264 A46 1.91227 -0.00001 0.00000 -0.00007 -0.00007 1.91220 A47 1.91780 0.00001 0.00000 0.00017 0.00017 1.91797 A48 1.91231 -0.00001 0.00000 -0.00017 -0.00017 1.91214 A49 1.91793 0.00000 0.00000 0.00006 0.00006 1.91799 A50 1.92996 0.00000 0.00000 0.00006 0.00006 1.93002 D1 -0.54640 0.00000 0.00000 -0.00369 -0.00369 -0.55009 D2 3.00857 -0.00001 0.00000 -0.00297 -0.00297 3.00560 D3 1.21615 0.00001 0.00000 -0.00253 -0.00253 1.21362 D4 1.56212 0.00001 0.00000 -0.00361 -0.00361 1.55851 D5 -1.16609 0.00001 0.00000 -0.00289 -0.00289 -1.16898 D6 -2.95852 0.00002 0.00000 -0.00245 -0.00245 -2.96097 D7 -2.72130 -0.00001 0.00000 -0.00375 -0.00375 -2.72504 D8 0.83368 -0.00001 0.00000 -0.00303 -0.00303 0.83065 D9 -0.95875 0.00000 0.00000 -0.00259 -0.00259 -0.96133 D10 -0.00533 0.00000 0.00000 0.00481 0.00481 -0.00052 D11 2.09143 0.00000 0.00000 0.00535 0.00535 2.09678 D12 -2.17310 0.00001 0.00000 0.00526 0.00526 -2.16784 D13 -2.10289 0.00000 0.00000 0.00502 0.00502 -2.09787 D14 -0.00613 0.00000 0.00000 0.00556 0.00556 -0.00057 D15 2.01252 0.00001 0.00000 0.00546 0.00547 2.01799 D16 2.16188 -0.00001 0.00000 0.00490 0.00490 2.16678 D17 -2.02455 0.00000 0.00000 0.00545 0.00545 -2.01911 D18 -0.00590 0.00001 0.00000 0.00535 0.00535 -0.00054 D19 -2.81085 0.00000 0.00000 0.00065 0.00065 -2.81020 D20 0.58035 0.00000 0.00000 0.00051 0.00051 0.58087 D21 -0.09501 0.00000 0.00000 -0.00009 -0.00009 -0.09510 D22 -2.98699 0.00000 0.00000 -0.00022 -0.00022 -2.98721 D23 1.74042 0.00000 0.00000 -0.00052 -0.00052 1.73989 D24 -1.15157 0.00000 0.00000 -0.00065 -0.00065 -1.15222 D25 -1.12466 -0.00002 0.00000 -0.00224 -0.00224 -1.12690 D26 1.12201 -0.00002 0.00000 -0.00214 -0.00214 1.11988 D27 -3.12301 -0.00003 0.00000 -0.00193 -0.00193 -3.12493 D28 0.99905 0.00000 0.00000 -0.00236 -0.00236 0.99669 D29 -3.03747 0.00000 0.00000 -0.00225 -0.00225 -3.03972 D30 -0.99930 -0.00001 0.00000 -0.00204 -0.00204 -1.00135 D31 3.11318 0.00000 0.00000 -0.00233 -0.00233 3.11085 D32 -0.92334 0.00000 0.00000 -0.00222 -0.00222 -0.92556 D33 1.11482 -0.00001 0.00000 -0.00201 -0.00201 1.11281 D34 0.55446 0.00000 0.00000 -0.00354 -0.00354 0.55092 D35 -1.55358 -0.00001 0.00000 -0.00406 -0.00406 -1.55764 D36 2.72960 0.00000 0.00000 -0.00373 -0.00373 2.72587 D37 -3.00215 0.00000 0.00000 -0.00291 -0.00291 -3.00506 D38 1.17299 -0.00002 0.00000 -0.00343 -0.00343 1.16956 D39 -0.82701 0.00000 0.00000 -0.00310 -0.00310 -0.83011 D40 -1.21060 0.00000 0.00000 -0.00264 -0.00264 -1.21324 D41 2.96454 -0.00001 0.00000 -0.00316 -0.00316 2.96138 D42 0.96454 0.00001 0.00000 -0.00282 -0.00282 0.96171 D43 -0.58145 -0.00001 0.00000 0.00034 0.00034 -0.58112 D44 2.80936 0.00000 0.00000 0.00069 0.00069 2.81005 D45 2.98754 0.00000 0.00000 -0.00028 -0.00028 2.98726 D46 0.09516 0.00000 0.00000 0.00008 0.00008 0.09524 D47 1.15316 -0.00001 0.00000 -0.00072 -0.00072 1.15244 D48 -1.73921 0.00000 0.00000 -0.00037 -0.00037 -1.73958 D49 -1.11782 0.00002 0.00000 -0.00172 -0.00172 -1.11954 D50 1.12921 0.00001 0.00000 -0.00196 -0.00196 1.12724 D51 3.12718 0.00001 0.00000 -0.00193 -0.00193 3.12525 D52 3.04224 0.00000 0.00000 -0.00216 -0.00216 3.04009 D53 -0.99392 0.00000 0.00000 -0.00240 -0.00240 -0.99632 D54 1.00405 0.00000 0.00000 -0.00237 -0.00237 1.00169 D55 0.92802 0.00000 0.00000 -0.00207 -0.00207 0.92594 D56 -3.10814 0.00000 0.00000 -0.00232 -0.00232 -3.11046 D57 -1.11017 0.00000 0.00000 -0.00228 -0.00228 -1.11246 D58 -0.00113 0.00000 0.00000 0.00111 0.00111 -0.00002 D59 2.89221 0.00000 0.00000 0.00073 0.00073 2.89294 D60 -2.89404 0.00001 0.00000 0.00096 0.00096 -2.89307 D61 -0.00070 0.00000 0.00000 0.00059 0.00059 -0.00011 D62 -0.00299 0.00001 0.00000 0.00276 0.00276 -0.00023 D63 -1.77442 0.00000 0.00000 0.00168 0.00168 -1.77274 D64 1.91638 -0.00002 0.00000 0.00154 0.00154 1.91792 D65 1.77068 0.00002 0.00000 0.00213 0.00213 1.77281 D66 -0.00075 0.00001 0.00000 0.00105 0.00105 0.00030 D67 -2.59314 -0.00001 0.00000 0.00091 0.00091 -2.59223 D68 -1.92047 0.00002 0.00000 0.00229 0.00229 -1.91818 D69 2.59128 0.00001 0.00000 0.00121 0.00121 2.59249 D70 -0.00111 -0.00001 0.00000 0.00107 0.00107 -0.00003 D71 -2.15862 0.00000 0.00000 -0.00190 -0.00190 -2.16051 D72 2.47369 -0.00001 0.00000 -0.00187 -0.00187 2.47183 D73 -0.18497 0.00000 0.00000 -0.00192 -0.00192 -0.18689 D74 2.16045 0.00001 0.00000 -0.00006 -0.00006 2.16040 D75 0.18672 0.00002 0.00000 0.00023 0.00023 0.18695 D76 -2.47233 0.00000 0.00000 0.00023 0.00023 -2.47210 D77 -0.29963 -0.00002 0.00000 -0.00142 -0.00142 -0.30105 D78 -2.37444 0.00000 0.00000 -0.00116 -0.00116 -2.37560 D79 1.78500 0.00000 0.00000 -0.00129 -0.00129 1.78371 D80 0.29894 0.00001 0.00000 0.00208 0.00208 0.30103 D81 2.37373 -0.00001 0.00000 0.00188 0.00188 2.37561 D82 -1.78560 -0.00001 0.00000 0.00188 0.00188 -1.78372 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009765 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-3.554230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115767 0.777800 -0.608738 2 6 0 -1.108282 1.366572 0.356884 3 6 0 -1.107242 -1.366191 0.359243 4 6 0 -2.115466 -0.779867 -0.607096 5 1 0 -3.113187 1.138972 -0.322550 6 1 0 -1.944405 1.169725 -1.620342 7 1 0 -3.112579 -1.140820 -0.319576 8 1 0 -1.944501 -1.173839 -1.617968 9 6 0 -0.785354 0.707038 1.528529 10 1 0 -0.318798 1.247579 2.348215 11 6 0 -0.784796 -0.704394 1.529770 12 1 0 -0.317724 -1.243116 2.350353 13 1 0 -0.969433 -2.445129 0.307643 14 1 0 -0.971273 2.445521 0.303416 15 6 0 0.716591 -0.692289 -0.870725 16 1 0 0.388632 -1.347457 -1.666109 17 6 0 0.716533 0.691099 -0.871933 18 1 0 0.388324 1.344970 -1.668271 19 8 0 1.780507 1.144202 -0.095621 20 8 0 1.780641 -1.143933 -0.093650 21 6 0 2.578743 0.000446 0.173577 22 1 0 2.876751 0.001342 1.225759 23 1 0 3.467821 -0.000043 -0.481804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559455 2.732764 0.000000 4 C 1.557668 2.559467 1.514630 0.000000 5 H 1.098724 2.129101 3.280929 2.181366 0.000000 6 H 1.098323 2.155753 3.324225 2.203823 1.746786 7 H 2.181365 3.280521 2.129076 1.098722 2.279794 8 H 2.203809 3.324604 2.155775 1.098319 2.897073 9 C 2.518514 1.382758 2.401899 2.922495 3.005307 10 H 3.491899 2.145424 3.377787 4.009041 3.866961 11 C 2.922601 2.401917 1.382780 2.518448 3.500070 12 H 4.009149 3.377777 2.145461 3.491845 4.542397 13 H 3.541343 3.814547 1.088927 2.218837 4.223577 14 H 2.218825 1.088927 3.814545 3.541375 2.585865 15 C 3.201882 3.012655 2.300724 2.845649 4.280328 16 H 3.450619 3.701244 2.517944 2.777441 4.500024 17 C 2.845824 2.301349 3.012373 3.202202 3.894762 18 H 2.777546 2.518243 3.701070 3.451084 3.756857 19 O 3.946959 2.932458 3.853318 4.375185 4.898955 20 O 4.374971 3.853764 2.931617 3.946621 5.404961 21 C 4.822315 3.936249 3.935563 4.822233 5.825843 22 H 5.375267 4.301079 4.300371 5.375116 6.290533 23 H 5.638937 4.848892 4.848188 5.638876 6.680747 6 7 8 9 10 6 H 0.000000 7 H 2.897455 0.000000 8 H 2.343565 1.746803 0.000000 9 C 3.387162 3.499436 3.844706 0.000000 10 H 4.289301 4.541670 4.923087 1.087080 0.000000 11 C 3.844506 3.004850 3.387263 1.411432 2.167303 12 H 4.922836 3.866549 4.289379 2.167296 2.490696 13 H 4.211279 2.586059 2.504978 3.385351 4.268881 14 H 2.505092 4.223169 4.211729 2.134899 2.458047 15 C 3.333155 3.894546 2.805651 3.157589 3.898293 16 H 3.432399 3.756905 2.340080 3.975538 4.832129 17 C 2.805315 4.280552 3.334017 2.831631 3.427963 18 H 2.339793 4.500495 3.433512 3.464680 4.079420 19 O 4.024971 5.404976 4.643979 3.067998 3.223368 20 O 4.643250 4.898434 4.025062 3.555543 4.011194 21 C 5.004420 5.825533 5.004829 3.694903 3.831466 22 H 5.719174 6.290045 5.719467 3.741749 3.608953 23 H 5.653036 6.680521 5.653486 4.757194 4.889177 11 12 13 14 15 11 C 0.000000 12 H 1.087076 0.000000 13 H 2.134911 2.458093 0.000000 14 H 3.385363 4.268855 4.890653 0.000000 15 C 2.831375 3.427617 2.702532 3.751445 0.000000 16 H 3.464695 4.079435 2.635323 4.484981 1.081406 17 C 3.157462 3.897948 3.750974 2.703356 1.383388 18 H 3.975370 4.831773 4.484706 2.635767 2.212298 19 O 3.555275 4.010566 4.539613 3.070009 2.259513 20 O 3.067597 3.222750 3.068722 4.540361 1.392850 21 C 3.694517 3.830707 4.311423 4.312524 2.244562 22 H 3.741311 3.608054 4.649870 4.651023 3.089119 23 H 4.756815 4.888424 5.127465 5.128636 2.863517 16 17 18 19 20 16 H 0.000000 17 C 2.212226 0.000000 18 H 2.692428 1.081399 0.000000 19 O 3.257624 1.392839 2.109908 0.000000 20 O 2.109914 2.259511 3.257701 2.288136 0.000000 21 C 3.161941 2.244530 3.161974 1.420501 1.420557 22 H 4.046343 3.089112 4.046358 2.062504 2.062511 23 H 3.563637 2.863470 3.563715 2.074961 2.075025 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104529 1.806968 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 2.082799 -0.778491 -0.707616 2 6 0 1.103212 -1.366436 0.286783 3 6 0 1.102468 1.366328 0.287126 4 6 0 2.082676 0.779177 -0.707133 5 1 0 3.087944 -1.139554 -0.449718 6 1 0 1.882626 -1.171151 -1.713629 7 1 0 3.087613 1.140240 -0.448434 8 1 0 1.882987 1.172414 -1.713013 9 6 0 0.813881 -0.705995 1.466666 10 1 0 0.370845 -1.245875 2.299728 11 6 0 0.813477 0.705437 1.466867 12 1 0 0.370040 1.244821 2.300032 13 1 0 0.963334 2.445242 0.238669 14 1 0 0.964643 -2.445411 0.238051 15 6 0 -0.755755 0.691700 -0.889827 16 1 0 -0.450556 1.346241 -1.694731 17 6 0 -0.755847 -0.691688 -0.890001 18 1 0 -0.450535 -1.346187 -1.694886 19 8 0 -1.797288 -1.144100 -0.083325 20 8 0 -1.797174 1.144036 -0.083063 21 6 0 -2.587427 -0.000061 0.207670 22 1 0 -2.855309 -0.000141 1.267922 23 1 0 -3.494833 0.000033 -0.422091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533984 0.9990512 0.9274313 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1450823924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000811 -0.000008 0.000222 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003546 -0.000001303 -0.000003276 2 6 -0.000001229 0.000004727 -0.000003343 3 6 -0.000000236 -0.000005619 0.000000977 4 6 -0.000000002 0.000004172 -0.000002501 5 1 -0.000000322 -0.000001904 0.000000040 6 1 0.000000835 -0.000001287 -0.000001777 7 1 -0.000000686 0.000001438 -0.000000293 8 1 0.000001995 0.000001973 -0.000001623 9 6 0.000001052 -0.000001971 0.000004191 10 1 0.000000267 -0.000001056 -0.000001077 11 6 -0.000002073 -0.000000184 0.000001908 12 1 -0.000000905 -0.000000673 0.000000234 13 1 -0.000002502 -0.000000512 0.000001212 14 1 0.000001582 0.000000042 -0.000001509 15 6 -0.000010920 -0.000007582 -0.000005764 16 1 0.000000354 -0.000000281 -0.000000457 17 6 0.000000464 0.000011686 -0.000008470 18 1 0.000002928 -0.000001223 -0.000000561 19 8 -0.000019037 0.000007238 0.000002920 20 8 0.000022626 0.000017588 0.000002697 21 6 0.000003762 -0.000025422 0.000013155 22 1 0.000003758 0.000002162 0.000003406 23 1 -0.000005255 -0.000002008 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025422 RMS 0.000006327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017019 RMS 0.000002840 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00065 0.00248 0.00339 0.00527 Eigenvalues --- 0.01345 0.01447 0.01498 0.01604 0.02309 Eigenvalues --- 0.02398 0.02532 0.02827 0.03212 0.03532 Eigenvalues --- 0.03624 0.04080 0.04362 0.04642 0.05173 Eigenvalues --- 0.05189 0.05472 0.07033 0.07201 0.07501 Eigenvalues --- 0.07504 0.07953 0.08525 0.09159 0.09451 Eigenvalues --- 0.09560 0.10234 0.10661 0.10968 0.11805 Eigenvalues --- 0.11868 0.12645 0.14570 0.18596 0.18971 Eigenvalues --- 0.23034 0.25514 0.25806 0.25894 0.28656 Eigenvalues --- 0.29205 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31961 0.32773 0.33982 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37497 0.38792 0.39131 Eigenvalues --- 0.41569 0.41595 0.43836 Eigenvectors required to have negative eigenvalues: R7 R11 D67 D69 D72 1 0.56375 0.56071 -0.17514 0.17399 0.15477 D76 R18 D43 D20 D65 1 -0.15375 -0.12313 0.11739 -0.11732 -0.11187 RFO step: Lambda0=4.966949074D-11 Lambda=-2.23286424D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026817 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R2 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R5 2.61303 0.00001 0.00000 0.00003 0.00003 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34892 -0.00001 0.00000 -0.00057 -0.00057 4.34835 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34774 0.00000 0.00000 0.00057 0.00057 4.34830 R12 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R18 2.61422 0.00000 0.00000 0.00002 0.00002 2.61425 R19 2.63210 0.00001 0.00000 0.00003 0.00003 2.63213 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63209 0.00000 0.00000 0.00004 0.00004 2.63212 R22 2.68436 0.00002 0.00000 0.00008 0.00008 2.68444 R23 2.68446 -0.00001 0.00000 -0.00011 -0.00011 2.68436 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.88599 0.00000 0.00000 -0.00003 -0.00003 1.88595 A3 1.92272 0.00000 0.00000 0.00003 0.00003 1.92275 A4 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A5 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A6 1.83822 0.00000 0.00000 0.00004 0.00004 1.83825 A7 2.10613 0.00000 0.00000 -0.00008 -0.00008 2.10605 A8 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A9 1.64379 0.00000 0.00000 0.00018 0.00018 1.64397 A10 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07695 A11 1.69840 0.00000 0.00000 0.00010 0.00010 1.69850 A12 1.73639 0.00000 0.00000 -0.00011 -0.00011 1.73627 A13 2.10601 0.00000 0.00000 0.00008 0.00008 2.10609 A14 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A15 1.64408 0.00000 0.00000 -0.00018 -0.00018 1.64389 A16 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 A17 1.69865 0.00000 0.00000 -0.00015 -0.00015 1.69850 A18 1.73611 0.00000 0.00000 0.00012 0.00012 1.73624 A19 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A20 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88596 0.00000 0.00000 0.00003 0.00003 1.88599 A23 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A24 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A25 2.09667 0.00000 0.00000 0.00002 0.00002 2.09668 A26 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A27 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A28 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 A29 2.09670 0.00000 0.00000 -0.00003 -0.00003 2.09667 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A31 1.54613 0.00000 0.00000 -0.00014 -0.00014 1.54599 A32 1.86852 0.00000 0.00000 -0.00013 -0.00013 1.86838 A33 1.78478 0.00000 0.00000 0.00008 0.00008 1.78487 A34 2.22081 0.00000 0.00000 0.00011 0.00011 2.22092 A35 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A36 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A37 1.86824 0.00000 0.00000 0.00014 0.00014 1.86838 A38 1.54586 0.00000 0.00000 0.00022 0.00022 1.54609 A39 1.78506 0.00000 0.00000 -0.00023 -0.00023 1.78483 A40 2.22095 0.00000 0.00000 -0.00008 -0.00008 2.22087 A41 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A42 2.03262 0.00000 0.00000 0.00001 0.00001 2.03263 A43 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84722 A44 1.84723 0.00001 0.00000 0.00001 0.00001 1.84724 A45 1.87264 0.00000 0.00000 -0.00004 -0.00004 1.87260 A46 1.91220 0.00000 0.00000 -0.00001 -0.00001 1.91219 A47 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91794 A48 1.91214 0.00000 0.00000 0.00008 0.00008 1.91223 A49 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A50 1.93002 0.00000 0.00000 0.00002 0.00002 1.93004 D1 -0.55009 0.00000 0.00000 -0.00053 -0.00053 -0.55062 D2 3.00560 0.00000 0.00000 -0.00035 -0.00035 3.00526 D3 1.21362 0.00000 0.00000 -0.00032 -0.00032 1.21331 D4 1.55851 0.00000 0.00000 -0.00057 -0.00057 1.55793 D5 -1.16898 0.00000 0.00000 -0.00040 -0.00040 -1.16938 D6 -2.96097 0.00000 0.00000 -0.00036 -0.00036 -2.96133 D7 -2.72504 0.00000 0.00000 -0.00053 -0.00053 -2.72558 D8 0.83065 0.00000 0.00000 -0.00035 -0.00035 0.83030 D9 -0.96133 0.00000 0.00000 -0.00032 -0.00032 -0.96165 D10 -0.00052 0.00000 0.00000 0.00069 0.00069 0.00017 D11 2.09678 0.00000 0.00000 0.00073 0.00073 2.09751 D12 -2.16784 0.00000 0.00000 0.00071 0.00071 -2.16713 D13 -2.09787 0.00000 0.00000 0.00075 0.00075 -2.09713 D14 -0.00057 0.00000 0.00000 0.00079 0.00079 0.00021 D15 2.01799 0.00000 0.00000 0.00077 0.00077 2.01876 D16 2.16678 0.00000 0.00000 0.00073 0.00073 2.16750 D17 -2.01911 0.00000 0.00000 0.00077 0.00077 -2.01834 D18 -0.00054 0.00000 0.00000 0.00075 0.00075 0.00020 D19 -2.81020 0.00000 0.00000 0.00005 0.00005 -2.81016 D20 0.58087 0.00000 0.00000 0.00014 0.00014 0.58101 D21 -0.09510 0.00000 0.00000 -0.00013 -0.00013 -0.09523 D22 -2.98721 0.00000 0.00000 -0.00004 -0.00004 -2.98725 D23 1.73989 0.00000 0.00000 -0.00021 -0.00021 1.73969 D24 -1.15222 0.00000 0.00000 -0.00012 -0.00012 -1.15234 D25 -1.12690 0.00000 0.00000 -0.00016 -0.00016 -1.12706 D26 1.11988 0.00000 0.00000 -0.00013 -0.00013 1.11975 D27 -3.12493 0.00000 0.00000 -0.00009 -0.00009 -3.12502 D28 0.99669 0.00000 0.00000 -0.00019 -0.00019 0.99650 D29 -3.03972 0.00000 0.00000 -0.00016 -0.00016 -3.03988 D30 -1.00135 0.00000 0.00000 -0.00012 -0.00012 -1.00146 D31 3.11085 0.00000 0.00000 -0.00020 -0.00020 3.11064 D32 -0.92556 0.00000 0.00000 -0.00017 -0.00017 -0.92574 D33 1.11281 0.00000 0.00000 -0.00013 -0.00013 1.11268 D34 0.55092 0.00000 0.00000 -0.00058 -0.00058 0.55034 D35 -1.55764 0.00000 0.00000 -0.00059 -0.00059 -1.55823 D36 2.72587 0.00000 0.00000 -0.00059 -0.00059 2.72528 D37 -3.00506 0.00000 0.00000 -0.00035 -0.00035 -3.00541 D38 1.16956 0.00000 0.00000 -0.00036 -0.00036 1.16919 D39 -0.83011 0.00000 0.00000 -0.00036 -0.00036 -0.83047 D40 -1.21324 0.00000 0.00000 -0.00031 -0.00031 -1.21354 D41 2.96138 0.00000 0.00000 -0.00032 -0.00032 2.96106 D42 0.96171 0.00000 0.00000 -0.00032 -0.00032 0.96140 D43 -0.58112 0.00000 0.00000 0.00019 0.00019 -0.58092 D44 2.81005 0.00000 0.00000 0.00017 0.00017 2.81022 D45 2.98726 0.00000 0.00000 -0.00004 -0.00004 2.98722 D46 0.09524 0.00000 0.00000 -0.00006 -0.00006 0.09518 D47 1.15244 0.00000 0.00000 -0.00010 -0.00010 1.15234 D48 -1.73958 0.00000 0.00000 -0.00012 -0.00012 -1.73970 D49 -1.11954 0.00000 0.00000 -0.00022 -0.00022 -1.11975 D50 1.12724 0.00000 0.00000 -0.00018 -0.00018 1.12707 D51 3.12525 -0.00001 0.00000 -0.00022 -0.00022 3.12503 D52 3.04009 0.00000 0.00000 -0.00024 -0.00024 3.03985 D53 -0.99632 0.00000 0.00000 -0.00020 -0.00020 -0.99652 D54 1.00169 0.00000 0.00000 -0.00024 -0.00024 1.00145 D55 0.92594 0.00000 0.00000 -0.00024 -0.00024 0.92570 D56 -3.11046 0.00000 0.00000 -0.00021 -0.00021 -3.11067 D57 -1.11246 0.00000 0.00000 -0.00025 -0.00025 -1.11270 D58 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D59 2.89294 0.00000 0.00000 0.00005 0.00005 2.89299 D60 -2.89307 0.00000 0.00000 0.00011 0.00011 -2.89296 D61 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D62 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00001 D63 -1.77274 0.00000 0.00000 -0.00014 -0.00014 -1.77288 D64 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 D65 1.77281 0.00000 0.00000 -0.00001 -0.00001 1.77280 D66 0.00030 0.00000 0.00000 -0.00039 -0.00039 -0.00010 D67 -2.59223 0.00000 0.00000 -0.00022 -0.00022 -2.59245 D68 -1.91818 0.00000 0.00000 0.00022 0.00022 -1.91796 D69 2.59249 0.00000 0.00000 -0.00016 -0.00016 2.59233 D70 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D71 -2.16051 0.00000 0.00000 -0.00009 -0.00009 -2.16060 D72 2.47183 0.00000 0.00000 0.00002 0.00002 2.47185 D73 -0.18689 0.00000 0.00000 -0.00021 -0.00021 -0.18710 D74 2.16040 0.00000 0.00000 0.00022 0.00022 2.16062 D75 0.18695 0.00000 0.00000 0.00018 0.00018 0.18713 D76 -2.47210 0.00000 0.00000 0.00036 0.00036 -2.47174 D77 -0.30105 0.00000 0.00000 -0.00031 -0.00031 -0.30136 D78 -2.37560 0.00000 0.00000 -0.00038 -0.00038 -2.37598 D79 1.78371 -0.00001 0.00000 -0.00039 -0.00039 1.78332 D80 0.30103 0.00000 0.00000 0.00032 0.00032 0.30135 D81 2.37561 0.00000 0.00000 0.00033 0.00033 2.37594 D82 -1.78372 0.00000 0.00000 0.00039 0.00039 -1.78333 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.113945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,17) 2.3013 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3007 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0987 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4114 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8253 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.0592 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.1635 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1851 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9639 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.322 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.6724 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9477 -DE/DX = 0.0 ! ! A9 A(1,2,17) 94.1822 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.0007 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.311 -DE/DX = 0.0 ! ! A12 A(14,2,17) 99.4878 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.6655 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.9487 -DE/DX = 0.0 ! ! A15 A(4,3,15) 94.1987 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.0 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.3253 -DE/DX = 0.0 ! ! A18 A(13,3,15) 99.4721 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8244 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.1851 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.963 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.0573 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.1655 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3238 -DE/DX = 0.0 ! ! A25 A(2,9,10) 120.1302 -DE/DX = 0.0 ! ! A26 A(2,9,11) 118.5423 -DE/DX = 0.0 ! ! A27 A(10,9,11) 119.7626 -DE/DX = 0.0 ! ! A28 A(3,11,9) 118.5393 -DE/DX = 0.0 ! ! A29 A(3,11,12) 120.1322 -DE/DX = 0.0 ! ! A30 A(9,11,12) 119.7624 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5867 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0582 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.2604 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2428 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.4598 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.9521 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0423 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5715 -DE/DX = 0.0 ! ! A39 A(2,17,19) 102.2762 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.251 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9529 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.4606 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.84 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8386 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2942 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.561 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8913 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5577 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8926 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.582 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -31.5178 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 172.2084 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 69.5353 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 89.2959 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -66.9779 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -169.651 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.1335 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 47.5927 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -55.0804 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0299 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.1365 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -124.2083 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.1994 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0329 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6222 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 124.1473 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6863 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0312 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -161.0128 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 33.2813 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -5.4487 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -171.1545 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 99.6886 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -66.0173 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -64.5665 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 64.1643 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -179.0455 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 57.1062 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -174.1631 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -57.3729 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2384 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -53.0308 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 63.7593 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 31.5656 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -89.2463 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 156.1811 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -172.1774 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 67.0108 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -47.5619 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -69.5133 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 169.6748 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 55.1022 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -33.2956 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 161.004 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 171.1572 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) 5.4569 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.0299 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -99.6704 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -64.1446 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 64.5864 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 179.0637 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 174.1842 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -57.0848 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 57.3925 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 53.0527 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2163 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -63.739 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0012 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 165.7533 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -165.7609 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0064 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0129 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -101.5703 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 109.8887 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 101.5743 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0169 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -148.524 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -109.9036 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 148.539 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.002 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -123.7882 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 141.6252 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -10.708 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 123.7816 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 10.7116 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -141.6409 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -17.249 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -136.1116 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 102.1991 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 17.2477 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 136.1125 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -102.1996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115767 0.777800 -0.608738 2 6 0 -1.108282 1.366572 0.356884 3 6 0 -1.107242 -1.366191 0.359243 4 6 0 -2.115466 -0.779867 -0.607096 5 1 0 -3.113187 1.138972 -0.322550 6 1 0 -1.944405 1.169725 -1.620342 7 1 0 -3.112579 -1.140820 -0.319576 8 1 0 -1.944501 -1.173839 -1.617968 9 6 0 -0.785354 0.707038 1.528529 10 1 0 -0.318798 1.247579 2.348215 11 6 0 -0.784796 -0.704394 1.529770 12 1 0 -0.317724 -1.243116 2.350353 13 1 0 -0.969433 -2.445129 0.307643 14 1 0 -0.971273 2.445521 0.303416 15 6 0 0.716591 -0.692289 -0.870725 16 1 0 0.388632 -1.347457 -1.666109 17 6 0 0.716533 0.691099 -0.871933 18 1 0 0.388324 1.344970 -1.668271 19 8 0 1.780507 1.144202 -0.095621 20 8 0 1.780641 -1.143933 -0.093650 21 6 0 2.578743 0.000446 0.173577 22 1 0 2.876751 0.001342 1.225759 23 1 0 3.467821 -0.000043 -0.481804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559455 2.732764 0.000000 4 C 1.557668 2.559467 1.514630 0.000000 5 H 1.098724 2.129101 3.280929 2.181366 0.000000 6 H 1.098323 2.155753 3.324225 2.203823 1.746786 7 H 2.181365 3.280521 2.129076 1.098722 2.279794 8 H 2.203809 3.324604 2.155775 1.098319 2.897073 9 C 2.518514 1.382758 2.401899 2.922495 3.005307 10 H 3.491899 2.145424 3.377787 4.009041 3.866961 11 C 2.922601 2.401917 1.382780 2.518448 3.500070 12 H 4.009149 3.377777 2.145461 3.491845 4.542397 13 H 3.541343 3.814547 1.088927 2.218837 4.223577 14 H 2.218825 1.088927 3.814545 3.541375 2.585865 15 C 3.201882 3.012655 2.300724 2.845649 4.280328 16 H 3.450619 3.701244 2.517944 2.777441 4.500024 17 C 2.845824 2.301349 3.012373 3.202202 3.894762 18 H 2.777546 2.518243 3.701070 3.451084 3.756857 19 O 3.946959 2.932458 3.853318 4.375185 4.898955 20 O 4.374971 3.853764 2.931617 3.946621 5.404961 21 C 4.822315 3.936249 3.935563 4.822233 5.825843 22 H 5.375267 4.301079 4.300371 5.375116 6.290533 23 H 5.638937 4.848892 4.848188 5.638876 6.680747 6 7 8 9 10 6 H 0.000000 7 H 2.897455 0.000000 8 H 2.343565 1.746803 0.000000 9 C 3.387162 3.499436 3.844706 0.000000 10 H 4.289301 4.541670 4.923087 1.087080 0.000000 11 C 3.844506 3.004850 3.387263 1.411432 2.167303 12 H 4.922836 3.866549 4.289379 2.167296 2.490696 13 H 4.211279 2.586059 2.504978 3.385351 4.268881 14 H 2.505092 4.223169 4.211729 2.134899 2.458047 15 C 3.333155 3.894546 2.805651 3.157589 3.898293 16 H 3.432399 3.756905 2.340080 3.975538 4.832129 17 C 2.805315 4.280552 3.334017 2.831631 3.427963 18 H 2.339793 4.500495 3.433512 3.464680 4.079420 19 O 4.024971 5.404976 4.643979 3.067998 3.223368 20 O 4.643250 4.898434 4.025062 3.555543 4.011194 21 C 5.004420 5.825533 5.004829 3.694903 3.831466 22 H 5.719174 6.290045 5.719467 3.741749 3.608953 23 H 5.653036 6.680521 5.653486 4.757194 4.889177 11 12 13 14 15 11 C 0.000000 12 H 1.087076 0.000000 13 H 2.134911 2.458093 0.000000 14 H 3.385363 4.268855 4.890653 0.000000 15 C 2.831375 3.427617 2.702532 3.751445 0.000000 16 H 3.464695 4.079435 2.635323 4.484981 1.081406 17 C 3.157462 3.897948 3.750974 2.703356 1.383388 18 H 3.975370 4.831773 4.484706 2.635767 2.212298 19 O 3.555275 4.010566 4.539613 3.070009 2.259513 20 O 3.067597 3.222750 3.068722 4.540361 1.392850 21 C 3.694517 3.830707 4.311423 4.312524 2.244562 22 H 3.741311 3.608054 4.649870 4.651023 3.089119 23 H 4.756815 4.888424 5.127465 5.128636 2.863517 16 17 18 19 20 16 H 0.000000 17 C 2.212226 0.000000 18 H 2.692428 1.081399 0.000000 19 O 3.257624 1.392839 2.109908 0.000000 20 O 2.109914 2.259511 3.257701 2.288136 0.000000 21 C 3.161941 2.244530 3.161974 1.420501 1.420557 22 H 4.046343 3.089112 4.046358 2.062504 2.062511 23 H 3.563637 2.863470 3.563715 2.074961 2.075025 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104529 1.806968 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 2.082799 -0.778491 -0.707616 2 6 0 1.103212 -1.366436 0.286783 3 6 0 1.102468 1.366328 0.287126 4 6 0 2.082676 0.779177 -0.707133 5 1 0 3.087944 -1.139554 -0.449718 6 1 0 1.882626 -1.171151 -1.713629 7 1 0 3.087613 1.140240 -0.448434 8 1 0 1.882987 1.172414 -1.713013 9 6 0 0.813881 -0.705995 1.466666 10 1 0 0.370845 -1.245875 2.299728 11 6 0 0.813477 0.705437 1.466867 12 1 0 0.370040 1.244821 2.300032 13 1 0 0.963334 2.445242 0.238669 14 1 0 0.964643 -2.445411 0.238051 15 6 0 -0.755755 0.691700 -0.889827 16 1 0 -0.450556 1.346241 -1.694731 17 6 0 -0.755847 -0.691688 -0.890001 18 1 0 -0.450535 -1.346187 -1.694886 19 8 0 -1.797288 -1.144100 -0.083325 20 8 0 -1.797174 1.144036 -0.083063 21 6 0 -2.587427 -0.000061 0.207670 22 1 0 -2.855309 -0.000141 1.267922 23 1 0 -3.494833 0.000033 -0.422091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533984 0.9990512 0.9274313 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05342 1.07608 1.12046 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19961 1.20299 1.25151 1.28995 Alpha virt. eigenvalues -- 1.31435 1.32930 1.39993 1.41506 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56381 1.58418 Alpha virt. eigenvalues -- 1.62901 1.64400 1.67990 1.73241 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 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0.00071 -0.00113 -0.00457 188 23 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 189 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 161 162 163 164 165 161 3S 0.76070 162 3PX 0.00000 0.23557 163 3PY 0.00000 0.00000 0.27449 164 3PZ 0.00000 0.00000 0.00000 0.33564 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03007 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02628 0.00031 -0.00040 174 2PY 0.00750 0.01885 0.01949 0.00197 -0.00013 175 2PZ 0.00095 0.00035 0.00331 -0.00370 0.00004 176 3S -0.06101 0.00328 0.02319 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00379 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00420 -0.00089 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 187 2S -0.00660 0.00501 -0.00347 -0.01727 -0.00005 188 23 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 189 2S 0.00071 -0.02470 -0.00359 -0.00542 0.00050 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38994 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46071 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00448 0.00000 0.09812 187 2S -0.00120 0.01835 0.00136 0.00000 0.05860 188 23 H 1S -0.00180 0.03145 0.06353 0.00000 0.03563 189 2S -0.00075 0.01103 0.03865 0.00000 0.02488 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03952 0.00463 0.00000 0.04428 -0.00138 187 2S 0.02207 0.00351 0.00000 0.03579 -0.00404 188 23 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 189 2S 0.02201 0.01759 0.00000 0.00988 0.00635 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11189 0.15550 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04313 0.12518 0.21154 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70887 4 2PY 0.68424 5 2PZ 0.71024 6 3S 0.58577 7 3PX 0.31164 8 3PY 0.27241 9 3PZ 0.30475 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00535 15 4YZ 0.00751 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60223 19 2PY 0.72574 20 2PZ 0.69720 21 3S 0.58676 22 3PX 0.33979 23 3PY 0.24539 24 3PZ 0.24615 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60229 34 2PY 0.72573 35 2PZ 0.69715 36 3S 0.58681 37 3PX 0.33963 38 3PY 0.24547 39 3PZ 0.24620 40 4XX -0.01606 41 4YY 0.01165 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71025 51 3S 0.58576 52 3PX 0.31160 53 3PY 0.27244 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 H 1S 0.52925 62 2S 0.32172 63 6 H 1S 0.53342 64 2S 0.33924 65 7 H 1S 0.52925 66 2S 0.32172 67 8 H 1S 0.53342 68 2S 0.33924 69 9 C 1S 1.99196 70 2S 0.70788 71 2PX 0.60694 72 2PY 0.74878 73 2PZ 0.72130 74 3S 0.49774 75 3PX 0.40283 76 3PY 0.20002 77 3PZ 0.21532 78 4XX -0.01975 79 4YY 0.00166 80 4ZZ 0.00312 81 4XY 0.00646 82 4XZ 0.00532 83 4YZ 0.01200 84 10 H 1S 0.53326 85 2S 0.34345 86 11 C 1S 1.99196 87 2S 0.70787 88 2PX 0.60698 89 2PY 0.74878 90 2PZ 0.72128 91 3S 0.49776 92 3PX 0.40282 93 3PY 0.20002 94 3PZ 0.21532 95 4XX -0.01974 96 4YY 0.00166 97 4ZZ 0.00313 98 4XY 0.00646 99 4XZ 0.00532 100 4YZ 0.01200 101 12 H 1S 0.53326 102 2S 0.34345 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34213 107 15 C 1S 1.99220 108 2S 0.70367 109 2PX 0.60645 110 2PY 0.75458 111 2PZ 0.64392 112 3S 0.48908 113 3PX 0.27369 114 3PY 0.17608 115 3PZ 0.24782 116 4XX -0.00673 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70369 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64392 129 3S 0.48903 130 3PX 0.27370 131 3PY 0.17606 132 3PZ 0.24781 133 4XX -0.00673 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01212 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31106 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90463 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01128 147 3PX 0.48634 148 3PY 0.56108 149 3PZ 0.60065 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90462 159 2PY 0.96621 160 2PZ 1.04404 161 3S 1.01132 162 3PX 0.48633 163 3PY 0.56110 164 3PZ 0.60067 165 4XX 0.00299 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67635 174 2PY 0.53363 175 2PZ 0.77479 176 3S 0.44898 177 3PX 0.18883 178 3PY 0.10121 179 3PZ 0.28842 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01631 185 4YZ 0.01271 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075080 0.371252 -0.035086 0.329146 0.368642 0.356904 2 C 0.371252 4.996698 -0.023078 -0.035097 -0.034289 -0.037714 3 C -0.035086 -0.023078 4.996810 0.371221 0.002208 0.001627 4 C 0.329146 -0.035097 0.371221 5.075100 -0.035152 -0.028741 5 H 0.368642 -0.034289 0.002208 -0.035152 0.601475 -0.043455 6 H 0.356904 -0.037714 0.001627 -0.028741 -0.043455 0.625263 7 H -0.035153 0.002203 -0.034288 0.368639 -0.010678 0.004713 8 H -0.028745 0.001631 -0.037706 0.356915 0.004709 -0.011486 9 C -0.024797 0.567592 -0.040452 -0.030113 -0.005802 0.003488 10 H 0.005622 -0.049079 0.005863 -0.000116 -0.000064 -0.000185 11 C -0.030124 -0.040454 0.567527 -0.024794 0.001825 0.000900 12 H -0.000116 0.005863 -0.049077 0.005621 -0.000002 0.000016 13 H 0.005215 0.000197 0.361727 -0.053189 -0.000109 -0.000165 14 H -0.053195 0.361727 0.000197 0.005215 -0.000543 -0.001209 15 C -0.008676 -0.005093 0.108709 -0.016351 0.000388 0.000464 16 H 0.000176 0.001566 -0.025399 -0.002064 0.000014 -0.000511 17 C -0.016311 0.108658 -0.005104 -0.008679 0.002105 -0.005292 18 H -0.002068 -0.025375 0.001566 0.000178 -0.000275 0.007915 19 O 0.000366 -0.020423 -0.000064 0.000172 -0.000024 0.000142 20 O 0.000171 -0.000062 -0.020461 0.000368 -0.000001 -0.000004 21 C 0.000003 0.001060 0.001063 0.000003 0.000000 -0.000011 22 H -0.000003 0.000223 0.000223 -0.000003 0.000000 -0.000001 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000000 0.000001 7 8 9 10 11 12 1 C -0.035153 -0.028745 -0.024797 0.005622 -0.030124 -0.000116 2 C 0.002203 0.001631 0.567592 -0.049079 -0.040454 0.005863 3 C -0.034288 -0.037706 -0.040452 0.005863 0.567527 -0.049077 4 C 0.368639 0.356915 -0.030113 -0.000116 -0.024794 0.005621 5 H -0.010678 0.004709 -0.005802 -0.000064 0.001825 -0.000002 6 H 0.004713 -0.011486 0.003488 -0.000185 0.000900 0.000016 7 H 0.601467 -0.043447 0.001829 -0.000002 -0.005810 -0.000064 8 H -0.043447 0.625235 0.000899 0.000016 0.003491 -0.000185 9 C 0.001829 0.000899 4.863677 0.366953 0.513840 -0.050070 10 H -0.000002 0.000016 0.366953 0.612047 -0.050073 -0.007056 11 C -0.005810 0.003491 0.513840 -0.050073 4.863823 0.366957 12 H -0.000064 -0.000185 -0.050070 -0.007056 0.366957 0.612035 13 H -0.000541 -0.001213 0.007059 -0.000146 -0.038391 -0.007911 14 H -0.000109 -0.000165 -0.038391 -0.007912 0.007059 -0.000146 15 C 0.002107 -0.005286 -0.027127 0.000247 -0.014297 0.000046 16 H -0.000275 0.007911 0.001155 0.000012 -0.000240 -0.000105 17 C 0.000388 0.000463 -0.014254 0.000048 -0.027151 0.000247 18 H 0.000014 -0.000510 -0.000243 -0.000105 0.001156 0.000012 19 O -0.000001 -0.000004 0.001625 0.000453 0.002497 -0.000013 20 O -0.000024 0.000142 0.002491 -0.000013 0.001626 0.000455 21 C 0.000000 -0.000011 0.002091 0.000109 0.002094 0.000109 22 H 0.000000 -0.000001 -0.000027 0.000088 -0.000027 0.000088 23 H 0.000000 0.000001 0.000173 0.000002 0.000173 0.000002 13 14 15 16 17 18 1 C 0.005215 -0.053195 -0.008676 0.000176 -0.016311 -0.002068 2 C 0.000197 0.361727 -0.005093 0.001566 0.108658 -0.025375 3 C 0.361727 0.000197 0.108709 -0.025399 -0.005104 0.001566 4 C -0.053189 0.005215 -0.016351 -0.002064 -0.008679 0.000178 5 H -0.000109 -0.000543 0.000388 0.000014 0.002105 -0.000275 6 H -0.000165 -0.001209 0.000464 -0.000511 -0.005292 0.007915 7 H -0.000541 -0.000109 0.002107 -0.000275 0.000388 0.000014 8 H -0.001213 -0.000165 -0.005286 0.007911 0.000463 -0.000510 9 C 0.007059 -0.038391 -0.027127 0.001155 -0.014254 -0.000243 10 H -0.000146 -0.007912 0.000247 0.000012 0.000048 -0.000105 11 C -0.038391 0.007059 -0.014297 -0.000240 -0.027151 0.001156 12 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 13 H 0.610154 -0.000003 -0.008934 0.000006 0.000946 -0.000045 14 H -0.000003 0.610165 0.000943 -0.000045 -0.008918 0.000009 15 C -0.008934 0.000943 4.925838 0.363413 0.511397 -0.045550 16 H 0.000006 -0.000045 0.363413 0.566961 -0.045548 -0.000242 17 C 0.000946 -0.008918 0.511397 -0.045548 4.925732 0.363414 18 H -0.000045 0.000009 -0.045550 -0.000242 0.363414 0.566929 19 O -0.000014 0.000693 -0.040894 0.002095 0.232679 -0.034867 20 O 0.000696 -0.000014 0.232640 -0.034866 -0.040894 0.002095 21 C -0.000074 -0.000073 -0.062513 0.005511 -0.062514 0.005513 22 H 0.000003 0.000003 0.005085 -0.000316 0.005085 -0.000316 23 H 0.000000 0.000000 0.005052 0.000721 0.005054 0.000720 19 20 21 22 23 1 C 0.000366 0.000171 0.000003 -0.000003 0.000003 2 C -0.020423 -0.000062 0.001060 0.000223 -0.000104 3 C -0.000064 -0.020461 0.001063 0.000223 -0.000104 4 C 0.000172 0.000368 0.000003 -0.000003 0.000003 5 H -0.000024 -0.000001 0.000000 0.000000 0.000000 6 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 7 H -0.000001 -0.000024 0.000000 0.000000 0.000000 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 C 0.001625 0.002491 0.002091 -0.000027 0.000173 10 H 0.000453 -0.000013 0.000109 0.000088 0.000002 11 C 0.002497 0.001626 0.002094 -0.000027 0.000173 12 H -0.000013 0.000455 0.000109 0.000088 0.000002 13 H -0.000014 0.000696 -0.000074 0.000003 0.000000 14 H 0.000693 -0.000014 -0.000073 0.000003 0.000000 15 C -0.040894 0.232640 -0.062513 0.005085 0.005052 16 H 0.002095 -0.034866 0.005511 -0.000316 0.000721 17 C 0.232679 -0.040894 -0.062514 0.005085 0.005054 18 H -0.034867 0.002095 0.005513 -0.000316 0.000720 19 O 8.198790 -0.046005 0.265674 -0.034090 -0.050464 20 O -0.046005 8.198905 0.265663 -0.034093 -0.050456 21 C 0.265674 0.265663 4.653393 0.370047 0.344927 22 H -0.034090 -0.034093 0.370047 0.603114 -0.067658 23 H -0.050464 -0.050456 0.344927 -0.067658 0.685927 Mulliken charges: 1 1 C -0.278308 2 C -0.147902 3 C -0.147921 4 C -0.278283 5 H 0.149026 6 H 0.127344 7 H 0.149031 8 H 0.127346 9 C -0.101595 10 H 0.123294 11 C -0.101606 12 H 0.123295 13 H 0.124732 14 H 0.124712 15 C 0.078390 16 H 0.160070 17 C 0.078451 18 H 0.160075 19 O -0.478324 20 O -0.478359 21 C 0.207934 22 H 0.152572 23 H 0.126029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001939 2 C -0.023190 3 C -0.023189 4 C -0.001906 9 C 0.021698 11 C 0.021688 15 C 0.238460 17 C 0.238526 19 O -0.478324 20 O -0.478359 21 C 0.486535 Electronic spatial extent (au): = 1485.1685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= -0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1439 XY= -0.0003 XZ= -2.8249 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3014 ZZ= 1.8579 XY= -0.0003 XZ= -2.8249 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7686 YYY= -0.0013 ZZZ= -0.9044 XYY= 4.0795 XXY= -0.0011 XXZ= 0.4497 XZZ= -11.0200 YZZ= -0.0023 YYZ= -2.8063 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8920 YYYY= -453.5213 ZZZZ= -374.8275 XXXY= 0.0042 XXXZ= -18.8553 YYYX= -0.0065 YYYZ= -0.0016 ZZZX= -10.3930 ZZZY= -0.0032 XXYY= -281.2210 XXZZ= -255.2298 YYZZ= -134.5018 XXYZ= 0.0010 YYXZ= -1.1874 ZZXY= -0.0007 N-N= 6.491450823924D+02 E-N=-2.463397823673D+03 KE= 4.958693398702D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168165 29.026287 2 O -19.168142 29.026332 3 O -10.286024 15.888300 4 O -10.237378 15.880865 5 O -10.236771 15.892189 6 O -10.185785 15.881679 7 O -10.185615 15.887773 8 O -10.184997 15.891289 9 O -10.184982 15.885121 10 O -10.169176 15.876565 11 O -10.168686 15.886138 12 O -1.102116 2.290484 13 O -1.006415 2.783782 14 O -0.830584 1.393776 15 O -0.761105 1.732930 16 O -0.735992 1.473514 17 O -0.729959 1.511904 18 O -0.641466 1.871442 19 O -0.607857 1.697325 20 O -0.606737 1.504590 21 O -0.585294 1.405903 22 O -0.528815 1.344172 23 O -0.500665 1.235605 24 O -0.494694 0.988555 25 O -0.470845 1.372452 26 O -0.453098 1.129877 27 O -0.451440 1.557997 28 O -0.439877 1.455794 29 O -0.408474 1.373781 30 O -0.397517 1.222876 31 O -0.388487 1.335403 32 O -0.379541 1.737774 33 O -0.362678 1.576961 34 O -0.351212 2.031070 35 O -0.345830 1.372186 36 O -0.328521 2.080258 37 O -0.322524 1.474196 38 O -0.317248 1.376131 39 O -0.274655 1.485612 40 O -0.196482 1.364445 41 O -0.190506 1.731340 42 V -0.004619 1.485951 43 V 0.015439 1.609523 44 V 0.081000 0.915240 45 V 0.109307 1.687716 46 V 0.112675 1.183755 47 V 0.119646 0.934072 48 V 0.130577 1.027767 49 V 0.133836 1.168622 50 V 0.145656 1.769745 51 V 0.154509 1.476205 52 V 0.169646 1.340459 53 V 0.171655 1.165762 54 V 0.175189 1.481116 55 V 0.180019 1.674100 56 V 0.197236 1.279945 57 V 0.202997 1.210199 58 V 0.212497 2.247267 59 V 0.242897 1.377289 60 V 0.243186 1.426411 61 V 0.247895 1.298379 62 V 0.305771 1.659869 63 V 0.317430 1.461568 64 V 0.328684 1.784279 65 V 0.375845 2.420543 66 V 0.435524 1.974812 67 V 0.470778 1.836000 68 V 0.482679 1.849574 69 V 0.487319 1.723935 70 V 0.505731 1.943366 71 V 0.530406 2.090144 72 V 0.534086 2.107879 73 V 0.546821 2.682780 74 V 0.570178 2.010635 75 V 0.573648 2.105146 76 V 0.582497 1.893288 77 V 0.582921 2.332778 78 V 0.605969 2.037464 79 V 0.626448 1.941506 80 V 0.646690 2.544778 81 V 0.651717 2.585717 82 V 0.680282 2.396472 83 V 0.691785 2.207552 84 V 0.725478 2.419979 85 V 0.738156 2.502952 86 V 0.747124 2.102233 87 V 0.763057 2.595348 88 V 0.804862 2.689974 89 V 0.813035 2.493412 90 V 0.824736 2.636096 91 V 0.835677 2.550303 92 V 0.847803 2.543713 93 V 0.849117 2.717489 94 V 0.859096 2.467658 95 V 0.866604 2.758919 96 V 0.882280 2.477073 97 V 0.888052 2.763384 98 V 0.891084 2.716591 99 V 0.897247 2.421010 100 V 0.904018 2.640459 101 V 0.919501 2.645851 102 V 0.950543 2.581732 103 V 0.962276 2.723148 104 V 0.973367 2.502764 105 V 0.985618 2.701651 106 V 1.011366 2.626962 107 V 1.053421 2.444131 108 V 1.076082 2.863500 109 V 1.120456 2.670098 110 V 1.129653 2.448980 111 V 1.140324 2.491391 112 V 1.148084 2.912478 113 V 1.199613 2.731398 114 V 1.202991 2.410310 115 V 1.251515 2.443047 116 V 1.289948 2.613634 117 V 1.314350 3.088957 118 V 1.329299 2.513697 119 V 1.399934 2.550943 120 V 1.415056 2.593826 121 V 1.441407 2.613771 122 V 1.462983 2.614744 123 V 1.486730 2.665589 124 V 1.533141 2.751275 125 V 1.563808 2.815616 126 V 1.584182 2.784701 127 V 1.629007 2.826498 128 V 1.644003 2.794639 129 V 1.679904 2.875197 130 V 1.732408 2.883805 131 V 1.746859 2.873377 132 V 1.759811 3.108709 133 V 1.792131 3.008188 134 V 1.857989 3.081143 135 V 1.870914 3.167600 136 V 1.893790 3.375276 137 V 1.898645 3.266141 138 V 1.944169 3.272877 139 V 1.961289 3.454088 140 V 1.963138 3.439755 141 V 1.988869 3.731417 142 V 2.013144 3.677628 143 V 2.015457 3.676137 144 V 2.023253 3.500465 145 V 2.059219 3.569074 146 V 2.077806 3.498420 147 V 2.098812 3.469756 148 V 2.113565 3.535379 149 V 2.181282 3.674339 150 V 2.183773 3.631635 151 V 2.237828 3.551395 152 V 2.261895 3.625918 153 V 2.278171 3.580775 154 V 2.279606 3.533952 155 V 2.316275 3.724455 156 V 2.318616 3.591515 157 V 2.372391 3.754112 158 V 2.414584 3.847189 159 V 2.448600 3.809389 160 V 2.459886 3.794924 161 V 2.464082 3.874460 162 V 2.482339 3.840213 163 V 2.510882 4.035297 164 V 2.550452 3.953378 165 V 2.590784 4.382949 166 V 2.633665 4.414810 167 V 2.648735 4.252944 168 V 2.674130 4.230527 169 V 2.691910 4.389553 170 V 2.701506 4.314878 171 V 2.754743 4.306768 172 V 2.767622 4.287698 173 V 2.803436 4.638485 174 V 2.888675 4.501909 175 V 2.896727 4.660028 176 V 2.943393 4.756905 177 V 3.132753 4.935355 178 V 3.137591 4.878674 179 V 4.011927 10.923959 180 V 4.124300 10.774086 181 V 4.127733 10.127464 182 V 4.223131 10.317977 183 V 4.288345 10.231765 184 V 4.360761 10.435610 185 V 4.379899 10.329594 186 V 4.448627 10.394589 187 V 4.509008 10.502743 188 V 4.603257 10.567490 189 V 4.870940 11.529601 Total kinetic energy from orbitals= 4.958693398702D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C9H12O2|RLJ15|31-Oc t-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-2.1157671153,0.7778003236,-0.6087375969|C,-1.1082824865,1.36657177 38,0.3568835845|C,-1.1072420206,-1.3661907726,0.3592432171|C,-2.115465 9781,-0.779866572,-0.6070964319|H,-3.1131867459,1.1389721968,-0.322550 1486|H,-1.9444048368,1.1697248147,-1.6203424655|H,-3.1125792968,-1.140 8202097,-0.3195755958|H,-1.944501242,-1.1738394402,-1.6179682142|C,-0. 7853535943,0.707037862,1.5285288115|H,-0.3187981828,1.2475786422,2.348 2147935|C,-0.7847959409,-0.7043936183,1.5297703489|H,-0.3177236105,-1. 2431164444,2.3503525769|H,-0.9694331511,-2.4451291344,0.3076433287|H,- 0.9712729546,2.4455212352,0.303415797|C,0.7165908536,-0.6922888001,-0. 8707248196|H,0.3886323452,-1.3474571037,-1.6661094397|C,0.7165334521,0 .6910985591,-0.8719329189|H,0.3883238532,1.344969556,-1.6682711798|O,1 .7805066242,1.1442015013,-0.0956208585|O,1.7806406847,-1.1439334991,-0 .0936496639|C,2.5787427526,0.0004463904,0.173576992|H,2.8767505613,0.0 01342408,1.2257585321|H,3.4678210295,-0.0000426685,-0.4818036487||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.253e-009|RMSF=6. 327e-006|Dipole=-0.0624017,-0.0002807,-0.4247754|Quadrupole=0.4503805, -1.7110639,1.2606834,0.0016051,2.1268204,0.0030061|PG=C01 [X(C9H12O2)] ||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 21 minutes 49.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:28:31 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1157671153,0.7778003236,-0.6087375969 C,0,-1.1082824865,1.3665717738,0.3568835845 C,0,-1.1072420206,-1.3661907726,0.3592432171 C,0,-2.1154659781,-0.779866572,-0.6070964319 H,0,-3.1131867459,1.1389721968,-0.3225501486 H,0,-1.9444048368,1.1697248147,-1.6203424655 H,0,-3.1125792968,-1.1408202097,-0.3195755958 H,0,-1.944501242,-1.1738394402,-1.6179682142 C,0,-0.7853535943,0.707037862,1.5285288115 H,0,-0.3187981828,1.2475786422,2.3482147935 C,0,-0.7847959409,-0.7043936183,1.5297703489 H,0,-0.3177236105,-1.2431164444,2.3503525769 H,0,-0.9694331511,-2.4451291344,0.3076433287 H,0,-0.9712729546,2.4455212352,0.303415797 C,0,0.7165908536,-0.6922888001,-0.8707248196 H,0,0.3886323452,-1.3474571037,-1.6661094397 C,0,0.7165334521,0.6910985591,-0.8719329189 H,0,0.3883238532,1.344969556,-1.6682711798 O,0,1.7805066242,1.1442015013,-0.0956208585 O,0,1.7806406847,-1.1439334991,-0.0936496639 C,0,2.5787427526,0.0004463904,0.173576992 H,0,2.8767505613,0.001342408,1.2257585321 H,0,3.4678210295,-0.0000426685,-0.4818036487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.3013 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3007 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8253 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.0592 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.1635 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.1851 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9639 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.322 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.6724 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.9477 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 94.1822 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 119.0007 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.311 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 99.4878 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.6655 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.9487 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 94.1987 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.0 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.3253 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 99.4721 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8244 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.1851 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.963 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.0573 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.1655 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3238 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 120.1302 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 118.5423 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 119.7626 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 118.5393 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 120.1322 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 119.7624 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5867 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0582 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 102.2604 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2428 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 116.4598 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 108.9521 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0423 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5715 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 102.2762 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.251 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.9529 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 116.4606 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 105.84 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 105.8386 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2942 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.561 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8913 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5577 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8926 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.582 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -31.5178 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 172.2084 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 69.5353 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 89.2959 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -66.9779 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -169.651 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -156.1335 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 47.5927 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -55.0804 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0299 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.1365 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -124.2083 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.1994 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0329 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.6222 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 124.1473 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.6863 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0312 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -161.0128 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 33.2813 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -5.4487 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -171.1545 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 99.6886 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -66.0173 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -64.5665 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 64.1643 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) -179.0455 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 57.1062 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -174.1631 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) -57.3729 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.2384 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -53.0308 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) 63.7593 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 31.5656 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -89.2463 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 156.1811 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -172.1774 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 67.0108 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -47.5619 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -69.5133 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 169.6748 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 55.1022 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -33.2956 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 161.004 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 171.1572 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) 5.4569 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 66.0299 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -99.6704 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -64.1446 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 64.5864 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) 179.0637 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 174.1842 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -57.0848 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) 57.3925 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 53.0527 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.2163 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) -63.739 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0012 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 165.7533 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -165.7609 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0064 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0129 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -101.5703 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 109.8887 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 101.5743 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0169 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -148.524 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -109.9036 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 148.539 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.002 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -123.7882 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 141.6252 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -10.708 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 123.7816 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 10.7116 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -141.6409 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -17.249 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -136.1116 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 102.1991 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 17.2477 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 136.1125 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -102.1996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115767 0.777800 -0.608738 2 6 0 -1.108282 1.366572 0.356884 3 6 0 -1.107242 -1.366191 0.359243 4 6 0 -2.115466 -0.779867 -0.607096 5 1 0 -3.113187 1.138972 -0.322550 6 1 0 -1.944405 1.169725 -1.620342 7 1 0 -3.112579 -1.140820 -0.319576 8 1 0 -1.944501 -1.173839 -1.617968 9 6 0 -0.785354 0.707038 1.528529 10 1 0 -0.318798 1.247579 2.348215 11 6 0 -0.784796 -0.704394 1.529770 12 1 0 -0.317724 -1.243116 2.350353 13 1 0 -0.969433 -2.445129 0.307643 14 1 0 -0.971273 2.445521 0.303416 15 6 0 0.716591 -0.692289 -0.870725 16 1 0 0.388632 -1.347457 -1.666109 17 6 0 0.716533 0.691099 -0.871933 18 1 0 0.388324 1.344970 -1.668271 19 8 0 1.780507 1.144202 -0.095621 20 8 0 1.780641 -1.143933 -0.093650 21 6 0 2.578743 0.000446 0.173577 22 1 0 2.876751 0.001342 1.225759 23 1 0 3.467821 -0.000043 -0.481804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559455 2.732764 0.000000 4 C 1.557668 2.559467 1.514630 0.000000 5 H 1.098724 2.129101 3.280929 2.181366 0.000000 6 H 1.098323 2.155753 3.324225 2.203823 1.746786 7 H 2.181365 3.280521 2.129076 1.098722 2.279794 8 H 2.203809 3.324604 2.155775 1.098319 2.897073 9 C 2.518514 1.382758 2.401899 2.922495 3.005307 10 H 3.491899 2.145424 3.377787 4.009041 3.866961 11 C 2.922601 2.401917 1.382780 2.518448 3.500070 12 H 4.009149 3.377777 2.145461 3.491845 4.542397 13 H 3.541343 3.814547 1.088927 2.218837 4.223577 14 H 2.218825 1.088927 3.814545 3.541375 2.585865 15 C 3.201882 3.012655 2.300724 2.845649 4.280328 16 H 3.450619 3.701244 2.517944 2.777441 4.500024 17 C 2.845824 2.301349 3.012373 3.202202 3.894762 18 H 2.777546 2.518243 3.701070 3.451084 3.756857 19 O 3.946959 2.932458 3.853318 4.375185 4.898955 20 O 4.374971 3.853764 2.931617 3.946621 5.404961 21 C 4.822315 3.936249 3.935563 4.822233 5.825843 22 H 5.375267 4.301079 4.300371 5.375116 6.290533 23 H 5.638937 4.848892 4.848188 5.638876 6.680747 6 7 8 9 10 6 H 0.000000 7 H 2.897455 0.000000 8 H 2.343565 1.746803 0.000000 9 C 3.387162 3.499436 3.844706 0.000000 10 H 4.289301 4.541670 4.923087 1.087080 0.000000 11 C 3.844506 3.004850 3.387263 1.411432 2.167303 12 H 4.922836 3.866549 4.289379 2.167296 2.490696 13 H 4.211279 2.586059 2.504978 3.385351 4.268881 14 H 2.505092 4.223169 4.211729 2.134899 2.458047 15 C 3.333155 3.894546 2.805651 3.157589 3.898293 16 H 3.432399 3.756905 2.340080 3.975538 4.832129 17 C 2.805315 4.280552 3.334017 2.831631 3.427963 18 H 2.339793 4.500495 3.433512 3.464680 4.079420 19 O 4.024971 5.404976 4.643979 3.067998 3.223368 20 O 4.643250 4.898434 4.025062 3.555543 4.011194 21 C 5.004420 5.825533 5.004829 3.694903 3.831466 22 H 5.719174 6.290045 5.719467 3.741749 3.608953 23 H 5.653036 6.680521 5.653486 4.757194 4.889177 11 12 13 14 15 11 C 0.000000 12 H 1.087076 0.000000 13 H 2.134911 2.458093 0.000000 14 H 3.385363 4.268855 4.890653 0.000000 15 C 2.831375 3.427617 2.702532 3.751445 0.000000 16 H 3.464695 4.079435 2.635323 4.484981 1.081406 17 C 3.157462 3.897948 3.750974 2.703356 1.383388 18 H 3.975370 4.831773 4.484706 2.635767 2.212298 19 O 3.555275 4.010566 4.539613 3.070009 2.259513 20 O 3.067597 3.222750 3.068722 4.540361 1.392850 21 C 3.694517 3.830707 4.311423 4.312524 2.244562 22 H 3.741311 3.608054 4.649870 4.651023 3.089119 23 H 4.756815 4.888424 5.127465 5.128636 2.863517 16 17 18 19 20 16 H 0.000000 17 C 2.212226 0.000000 18 H 2.692428 1.081399 0.000000 19 O 3.257624 1.392839 2.109908 0.000000 20 O 2.109914 2.259511 3.257701 2.288136 0.000000 21 C 3.161941 2.244530 3.161974 1.420501 1.420557 22 H 4.046343 3.089112 4.046358 2.062504 2.062511 23 H 3.563637 2.863470 3.563715 2.074961 2.075025 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104529 1.806968 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 2.082799 -0.778491 -0.707616 2 6 0 1.103212 -1.366436 0.286783 3 6 0 1.102468 1.366328 0.287126 4 6 0 2.082676 0.779177 -0.707133 5 1 0 3.087944 -1.139554 -0.449718 6 1 0 1.882626 -1.171151 -1.713629 7 1 0 3.087613 1.140240 -0.448434 8 1 0 1.882987 1.172414 -1.713013 9 6 0 0.813881 -0.705995 1.466666 10 1 0 0.370845 -1.245875 2.299728 11 6 0 0.813477 0.705437 1.466867 12 1 0 0.370040 1.244821 2.300032 13 1 0 0.963334 2.445242 0.238669 14 1 0 0.964643 -2.445411 0.238051 15 6 0 -0.755755 0.691700 -0.889827 16 1 0 -0.450556 1.346241 -1.694731 17 6 0 -0.755847 -0.691688 -0.890001 18 1 0 -0.450535 -1.346187 -1.694886 19 8 0 -1.797288 -1.144100 -0.083325 20 8 0 -1.797174 1.144036 -0.083063 21 6 0 -2.587427 -0.000061 0.207670 22 1 0 -2.855309 -0.000141 1.267922 23 1 0 -3.494833 0.000033 -0.422091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533984 0.9990512 0.9274313 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.935920578443 -1.471133909495 -1.337200872415 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.935920578443 -1.471133909495 -1.337200872415 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.935920578443 -1.471133909495 -1.337200872415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.935920578443 -1.471133909495 -1.337200872415 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084767969133 -2.582189798265 0.541940843634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084767969133 -2.582189798265 0.541940843634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084767969133 -2.582189798265 0.541940843634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084767969133 -2.582189798265 0.541940843634 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083361950969 2.581985067831 0.542589459587 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.083361950969 2.581985067831 0.542589459587 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.083361950969 2.581985067831 0.542589459587 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083361950969 2.581985067831 0.542589459587 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935686547652 1.472431467248 -1.336287421216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935686547652 1.472431467248 -1.336287421216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935686547652 1.472431467248 -1.336287421216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935686547652 1.472431467248 -1.336287421216 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.835369173243 -2.153444284281 -0.849844002843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.835369173243 -2.153444284281 -0.849844002843 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.557648242259 -2.213155126286 -3.238290288908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.557648242259 -2.213155126286 -3.238290288908 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.834742600087 2.154742094498 -0.847416569209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.834742600087 2.154742094498 -0.847416569209 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.558328956633 2.215541561143 -3.237124915562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.558328956633 2.215541561143 -3.237124915562 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.538011965400 -1.334136612006 2.771597912670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.538011965400 -1.334136612006 2.771597912670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.538011965400 -1.334136612006 2.771597912670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.538011965400 -1.334136612006 2.771597912670 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.700795054239 -2.354362744709 4.345856085434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.700795054239 -2.354362744709 4.345856085434 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.537248721872 1.333083444960 2.771977115309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 1.537248721872 1.333083444960 2.771977115309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 1.537248721872 1.333083444960 2.771977115309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.537248721872 1.333083444960 2.771977115309 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.699274369331 2.352370740690 4.346429809944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.699274369331 2.352370740690 4.346429809944 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.820436825772 4.620837142105 0.451019989808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.820436825772 4.620837142105 0.451019989808 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.822910803432 -4.621156369828 0.449851622365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.822910803432 -4.621156369828 0.449851622365 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428169226084 1.307123980106 -1.681530237902 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428169226084 1.307123980106 -1.681530237902 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428169226084 1.307123980106 -1.681530237902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428169226084 1.307123980106 -1.681530237902 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851428285248 2.544026422666 -3.202577472533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.851428285248 2.544026422666 -3.202577472533 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428344699698 -1.307100237042 -1.681858979666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.428344699698 -1.307100237042 -1.681858979666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.428344699698 -1.307100237042 -1.681858979666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428344699698 -1.307100237042 -1.681858979666 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851387890932 -2.543924261879 -3.202869876417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851387890932 -2.543924261879 -3.202869876417 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396381974273 -2.162035424661 -0.157461834334 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396381974273 -2.162035424661 -0.157461834334 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396381974273 -2.162035424661 -0.157461834334 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396381974273 -2.162035424661 -0.157461834334 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396167086783 2.161914659513 -0.156967009681 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396167086783 2.161914659513 -0.156967009681 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396167086783 2.161914659513 -0.156967009681 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396167086783 2.161914659513 -0.156967009681 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889528502491 -0.000114390465 0.392439800550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889528502491 -0.000114390465 0.392439800550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889528502491 -0.000114390465 0.392439800550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889528502491 -0.000114390465 0.392439800550 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.395751857604 -0.000265831031 2.396026111818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.395751857604 -0.000265831031 2.396026111818 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.604277333940 0.000062700867 -0.797635465081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.604277333940 0.000062700867 -0.797635465081 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1450823924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98562 1.01137 Alpha virt. eigenvalues -- 1.05342 1.07608 1.12046 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19961 1.20299 1.25151 1.28995 Alpha virt. eigenvalues -- 1.31435 1.32930 1.39993 1.41506 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56381 1.58418 Alpha virt. eigenvalues -- 1.62901 1.64400 1.67990 1.73241 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02325 2.05922 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18128 2.18377 2.23783 Alpha virt. eigenvalues -- 2.26190 2.27817 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48234 2.51088 2.55045 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75474 Alpha virt. eigenvalues -- 2.76762 2.80344 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01193 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37990 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 2 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 3 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 4 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 5 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 6 3S -0.00095 0.00015 0.00003 0.00021 0.00052 7 3PX 0.00046 -0.00012 -0.00022 -0.00031 0.00031 8 3PY -0.00008 0.00015 0.00017 -0.00004 0.00019 9 3PZ -0.00017 -0.00001 0.00006 -0.00029 0.00052 10 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 11 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 12 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 13 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 18 2PX -0.00005 -0.00001 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00012 -0.00054 0.00143 -0.00417 22 3PX 0.00012 0.00009 0.00018 -0.00077 0.00116 23 3PY 0.00042 -0.00007 -0.00038 0.00028 -0.00133 24 3PZ -0.00029 -0.00013 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00002 -0.00013 0.00008 -0.00040 -0.00093 33 2PX -0.00001 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00033 0.00098 -0.00054 0.00142 0.00418 37 3PX 0.00006 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00016 -0.00039 0.00038 -0.00027 -0.00133 39 3PZ -0.00006 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 47 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0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38994 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46071 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00448 0.00000 0.09812 187 2S -0.00120 0.01835 0.00136 0.00000 0.05860 188 23 H 1S -0.00180 0.03145 0.06353 0.00000 0.03563 189 2S -0.00075 0.01103 0.03865 0.00000 0.02488 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03952 0.00463 0.00000 0.04428 -0.00138 187 2S 0.02207 0.00351 0.00000 0.03579 -0.00404 188 23 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 189 2S 0.02201 0.01759 0.00000 0.00988 0.00635 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11189 0.15550 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04313 0.12518 0.21154 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70887 4 2PY 0.68424 5 2PZ 0.71024 6 3S 0.58577 7 3PX 0.31164 8 3PY 0.27241 9 3PZ 0.30475 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00535 15 4YZ 0.00751 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60223 19 2PY 0.72574 20 2PZ 0.69720 21 3S 0.58676 22 3PX 0.33979 23 3PY 0.24539 24 3PZ 0.24615 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60229 34 2PY 0.72573 35 2PZ 0.69715 36 3S 0.58681 37 3PX 0.33963 38 3PY 0.24547 39 3PZ 0.24620 40 4XX -0.01606 41 4YY 0.01165 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71025 51 3S 0.58576 52 3PX 0.31160 53 3PY 0.27244 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 H 1S 0.52925 62 2S 0.32172 63 6 H 1S 0.53342 64 2S 0.33924 65 7 H 1S 0.52925 66 2S 0.32172 67 8 H 1S 0.53342 68 2S 0.33924 69 9 C 1S 1.99196 70 2S 0.70788 71 2PX 0.60694 72 2PY 0.74878 73 2PZ 0.72130 74 3S 0.49774 75 3PX 0.40283 76 3PY 0.20002 77 3PZ 0.21532 78 4XX -0.01975 79 4YY 0.00166 80 4ZZ 0.00312 81 4XY 0.00646 82 4XZ 0.00532 83 4YZ 0.01200 84 10 H 1S 0.53326 85 2S 0.34345 86 11 C 1S 1.99196 87 2S 0.70787 88 2PX 0.60698 89 2PY 0.74878 90 2PZ 0.72128 91 3S 0.49776 92 3PX 0.40282 93 3PY 0.20002 94 3PZ 0.21532 95 4XX -0.01974 96 4YY 0.00166 97 4ZZ 0.00313 98 4XY 0.00646 99 4XZ 0.00532 100 4YZ 0.01200 101 12 H 1S 0.53326 102 2S 0.34345 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34213 107 15 C 1S 1.99220 108 2S 0.70367 109 2PX 0.60645 110 2PY 0.75458 111 2PZ 0.64392 112 3S 0.48908 113 3PX 0.27369 114 3PY 0.17608 115 3PZ 0.24782 116 4XX -0.00673 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70369 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64392 129 3S 0.48903 130 3PX 0.27370 131 3PY 0.17606 132 3PZ 0.24781 133 4XX -0.00673 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01212 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31106 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90463 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01128 147 3PX 0.48634 148 3PY 0.56108 149 3PZ 0.60065 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90462 159 2PY 0.96621 160 2PZ 1.04404 161 3S 1.01132 162 3PX 0.48633 163 3PY 0.56110 164 3PZ 0.60067 165 4XX 0.00299 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67635 174 2PY 0.53363 175 2PZ 0.77479 176 3S 0.44898 177 3PX 0.18883 178 3PY 0.10121 179 3PZ 0.28842 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01631 185 4YZ 0.01271 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075080 0.371252 -0.035086 0.329146 0.368642 0.356904 2 C 0.371252 4.996698 -0.023078 -0.035097 -0.034289 -0.037714 3 C -0.035086 -0.023078 4.996808 0.371221 0.002208 0.001627 4 C 0.329146 -0.035097 0.371221 5.075101 -0.035152 -0.028741 5 H 0.368642 -0.034289 0.002208 -0.035152 0.601475 -0.043455 6 H 0.356904 -0.037714 0.001627 -0.028741 -0.043455 0.625263 7 H -0.035153 0.002203 -0.034288 0.368639 -0.010678 0.004713 8 H -0.028745 0.001631 -0.037706 0.356915 0.004709 -0.011486 9 C -0.024797 0.567592 -0.040452 -0.030113 -0.005802 0.003488 10 H 0.005622 -0.049079 0.005863 -0.000116 -0.000064 -0.000185 11 C -0.030124 -0.040454 0.567527 -0.024794 0.001825 0.000900 12 H -0.000116 0.005863 -0.049076 0.005621 -0.000002 0.000016 13 H 0.005215 0.000197 0.361727 -0.053189 -0.000109 -0.000165 14 H -0.053195 0.361727 0.000197 0.005215 -0.000543 -0.001209 15 C -0.008676 -0.005093 0.108709 -0.016351 0.000388 0.000464 16 H 0.000176 0.001566 -0.025399 -0.002064 0.000014 -0.000511 17 C -0.016311 0.108658 -0.005104 -0.008679 0.002105 -0.005292 18 H -0.002068 -0.025375 0.001566 0.000178 -0.000275 0.007915 19 O 0.000366 -0.020423 -0.000064 0.000172 -0.000024 0.000142 20 O 0.000171 -0.000062 -0.020461 0.000368 -0.000001 -0.000004 21 C 0.000003 0.001060 0.001063 0.000003 0.000000 -0.000011 22 H -0.000003 0.000223 0.000223 -0.000003 0.000000 -0.000001 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000000 0.000001 7 8 9 10 11 12 1 C -0.035153 -0.028745 -0.024797 0.005622 -0.030124 -0.000116 2 C 0.002203 0.001631 0.567592 -0.049079 -0.040454 0.005863 3 C -0.034288 -0.037706 -0.040452 0.005863 0.567527 -0.049076 4 C 0.368639 0.356915 -0.030113 -0.000116 -0.024794 0.005621 5 H -0.010678 0.004709 -0.005802 -0.000064 0.001825 -0.000002 6 H 0.004713 -0.011486 0.003488 -0.000185 0.000900 0.000016 7 H 0.601467 -0.043447 0.001829 -0.000002 -0.005810 -0.000064 8 H -0.043447 0.625235 0.000899 0.000016 0.003491 -0.000185 9 C 0.001829 0.000899 4.863678 0.366953 0.513840 -0.050070 10 H -0.000002 0.000016 0.366953 0.612047 -0.050073 -0.007056 11 C -0.005810 0.003491 0.513840 -0.050073 4.863824 0.366957 12 H -0.000064 -0.000185 -0.050070 -0.007056 0.366957 0.612035 13 H -0.000541 -0.001213 0.007059 -0.000146 -0.038391 -0.007911 14 H -0.000109 -0.000165 -0.038391 -0.007912 0.007059 -0.000146 15 C 0.002107 -0.005286 -0.027127 0.000247 -0.014297 0.000046 16 H -0.000275 0.007911 0.001155 0.000012 -0.000240 -0.000105 17 C 0.000388 0.000463 -0.014254 0.000048 -0.027151 0.000247 18 H 0.000014 -0.000510 -0.000243 -0.000105 0.001156 0.000012 19 O -0.000001 -0.000004 0.001625 0.000453 0.002497 -0.000013 20 O -0.000024 0.000142 0.002491 -0.000013 0.001626 0.000455 21 C 0.000000 -0.000011 0.002091 0.000109 0.002094 0.000109 22 H 0.000000 -0.000001 -0.000027 0.000088 -0.000027 0.000088 23 H 0.000000 0.000001 0.000173 0.000002 0.000173 0.000002 13 14 15 16 17 18 1 C 0.005215 -0.053195 -0.008676 0.000176 -0.016311 -0.002068 2 C 0.000197 0.361727 -0.005093 0.001566 0.108658 -0.025375 3 C 0.361727 0.000197 0.108709 -0.025399 -0.005104 0.001566 4 C -0.053189 0.005215 -0.016351 -0.002064 -0.008679 0.000178 5 H -0.000109 -0.000543 0.000388 0.000014 0.002105 -0.000275 6 H -0.000165 -0.001209 0.000464 -0.000511 -0.005292 0.007915 7 H -0.000541 -0.000109 0.002107 -0.000275 0.000388 0.000014 8 H -0.001213 -0.000165 -0.005286 0.007911 0.000463 -0.000510 9 C 0.007059 -0.038391 -0.027127 0.001155 -0.014254 -0.000243 10 H -0.000146 -0.007912 0.000247 0.000012 0.000048 -0.000105 11 C -0.038391 0.007059 -0.014297 -0.000240 -0.027151 0.001156 12 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 13 H 0.610154 -0.000003 -0.008934 0.000006 0.000946 -0.000045 14 H -0.000003 0.610165 0.000943 -0.000045 -0.008918 0.000009 15 C -0.008934 0.000943 4.925837 0.363413 0.511397 -0.045550 16 H 0.000006 -0.000045 0.363413 0.566961 -0.045548 -0.000242 17 C 0.000946 -0.008918 0.511397 -0.045548 4.925732 0.363414 18 H -0.000045 0.000009 -0.045550 -0.000242 0.363414 0.566929 19 O -0.000014 0.000693 -0.040894 0.002095 0.232679 -0.034867 20 O 0.000696 -0.000014 0.232640 -0.034866 -0.040894 0.002095 21 C -0.000074 -0.000073 -0.062513 0.005511 -0.062514 0.005513 22 H 0.000003 0.000003 0.005085 -0.000316 0.005085 -0.000316 23 H 0.000000 0.000000 0.005052 0.000721 0.005054 0.000720 19 20 21 22 23 1 C 0.000366 0.000171 0.000003 -0.000003 0.000003 2 C -0.020423 -0.000062 0.001060 0.000223 -0.000104 3 C -0.000064 -0.020461 0.001063 0.000223 -0.000104 4 C 0.000172 0.000368 0.000003 -0.000003 0.000003 5 H -0.000024 -0.000001 0.000000 0.000000 0.000000 6 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 7 H -0.000001 -0.000024 0.000000 0.000000 0.000000 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 C 0.001625 0.002491 0.002091 -0.000027 0.000173 10 H 0.000453 -0.000013 0.000109 0.000088 0.000002 11 C 0.002497 0.001626 0.002094 -0.000027 0.000173 12 H -0.000013 0.000455 0.000109 0.000088 0.000002 13 H -0.000014 0.000696 -0.000074 0.000003 0.000000 14 H 0.000693 -0.000014 -0.000073 0.000003 0.000000 15 C -0.040894 0.232640 -0.062513 0.005085 0.005052 16 H 0.002095 -0.034866 0.005511 -0.000316 0.000721 17 C 0.232679 -0.040894 -0.062514 0.005085 0.005054 18 H -0.034867 0.002095 0.005513 -0.000316 0.000720 19 O 8.198789 -0.046005 0.265674 -0.034090 -0.050464 20 O -0.046005 8.198905 0.265663 -0.034093 -0.050456 21 C 0.265674 0.265663 4.653392 0.370047 0.344927 22 H -0.034090 -0.034093 0.370047 0.603114 -0.067658 23 H -0.050464 -0.050456 0.344927 -0.067658 0.685927 Mulliken charges: 1 1 C -0.278308 2 C -0.147902 3 C -0.147920 4 C -0.278283 5 H 0.149026 6 H 0.127344 7 H 0.149031 8 H 0.127346 9 C -0.101596 10 H 0.123294 11 C -0.101607 12 H 0.123295 13 H 0.124731 14 H 0.124712 15 C 0.078391 16 H 0.160070 17 C 0.078450 18 H 0.160075 19 O -0.478324 20 O -0.478360 21 C 0.207934 22 H 0.152572 23 H 0.126029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001939 2 C -0.023190 3 C -0.023188 4 C -0.001906 9 C 0.021698 11 C 0.021687 15 C 0.238461 17 C 0.238526 19 O -0.478324 20 O -0.478360 21 C 0.486535 APT charges: 1 1 C 0.094277 2 C 0.096328 3 C 0.096437 4 C 0.094288 5 H -0.051911 6 H -0.045916 7 H -0.051921 8 H -0.045913 9 C -0.067944 10 H 0.007977 11 C -0.068185 12 H 0.007986 13 H -0.023337 14 H -0.023365 15 C 0.311499 16 H 0.010293 17 C 0.311663 18 H 0.010277 19 O -0.647219 20 O -0.647091 21 C 0.812933 22 H -0.052771 23 H -0.128387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003549 2 C 0.072962 3 C 0.073100 4 C -0.003546 9 C -0.059966 11 C -0.060199 15 C 0.321793 17 C 0.321940 19 O -0.647219 20 O -0.647091 21 C 0.631776 Electronic spatial extent (au): = 1485.1685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= -0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1439 XY= -0.0003 XZ= -2.8249 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3014 ZZ= 1.8579 XY= -0.0003 XZ= -2.8249 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7686 YYY= -0.0013 ZZZ= -0.9044 XYY= 4.0796 XXY= -0.0011 XXZ= 0.4497 XZZ= -11.0201 YZZ= -0.0023 YYZ= -2.8063 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8920 YYYY= -453.5213 ZZZZ= -374.8275 XXXY= 0.0042 XXXZ= -18.8553 YYYX= -0.0065 YYYZ= -0.0016 ZZZX= -10.3930 ZZZY= -0.0032 XXYY= -281.2209 XXZZ= -255.2298 YYZZ= -134.5018 XXYZ= 0.0010 YYXZ= -1.1874 ZZXY= -0.0007 N-N= 6.491450823924D+02 E-N=-2.463397825996D+03 KE= 4.958693410529D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168165 29.026287 2 O -19.168142 29.026332 3 O -10.286024 15.888300 4 O -10.237378 15.880865 5 O -10.236771 15.892189 6 O -10.185785 15.881679 7 O -10.185615 15.887774 8 O -10.184997 15.891283 9 O -10.184981 15.885126 10 O -10.169176 15.876565 11 O -10.168687 15.886138 12 O -1.102116 2.290484 13 O -1.006415 2.783782 14 O -0.830584 1.393776 15 O -0.761105 1.732930 16 O -0.735992 1.473514 17 O -0.729959 1.511904 18 O -0.641465 1.871443 19 O -0.607857 1.697314 20 O -0.606737 1.504600 21 O -0.585294 1.405904 22 O -0.528815 1.344171 23 O -0.500665 1.235605 24 O -0.494694 0.988556 25 O -0.470845 1.372452 26 O -0.453098 1.129876 27 O -0.451440 1.557997 28 O -0.439877 1.455795 29 O -0.408474 1.373781 30 O -0.397517 1.222876 31 O -0.388487 1.335400 32 O -0.379541 1.737776 33 O -0.362678 1.576961 34 O -0.351212 2.031070 35 O -0.345830 1.372185 36 O -0.328521 2.080257 37 O -0.322524 1.474197 38 O -0.317248 1.376131 39 O -0.274655 1.485612 40 O -0.196482 1.364445 41 O -0.190506 1.731340 42 V -0.004619 1.485951 43 V 0.015439 1.609523 44 V 0.081000 0.915240 45 V 0.109307 1.687716 46 V 0.112675 1.183755 47 V 0.119646 0.934072 48 V 0.130577 1.027767 49 V 0.133836 1.168622 50 V 0.145656 1.769744 51 V 0.154509 1.476205 52 V 0.169646 1.340459 53 V 0.171655 1.165764 54 V 0.175189 1.481114 55 V 0.180019 1.674100 56 V 0.197236 1.279945 57 V 0.202997 1.210199 58 V 0.212497 2.247268 59 V 0.242897 1.377289 60 V 0.243186 1.426411 61 V 0.247895 1.298379 62 V 0.305771 1.659869 63 V 0.317430 1.461568 64 V 0.328684 1.784279 65 V 0.375845 2.420543 66 V 0.435523 1.974813 67 V 0.470778 1.836000 68 V 0.482679 1.849574 69 V 0.487319 1.723935 70 V 0.505731 1.943367 71 V 0.530406 2.090138 72 V 0.534086 2.107885 73 V 0.546821 2.682780 74 V 0.570178 2.010635 75 V 0.573648 2.105146 76 V 0.582497 1.893288 77 V 0.582921 2.332778 78 V 0.605969 2.037464 79 V 0.626448 1.941505 80 V 0.646690 2.544778 81 V 0.651717 2.585717 82 V 0.680282 2.396471 83 V 0.691785 2.207552 84 V 0.725478 2.419979 85 V 0.738156 2.502952 86 V 0.747124 2.102233 87 V 0.763057 2.595348 88 V 0.804862 2.689974 89 V 0.813035 2.493412 90 V 0.824736 2.636097 91 V 0.835677 2.550303 92 V 0.847803 2.543713 93 V 0.849117 2.717490 94 V 0.859096 2.467658 95 V 0.866604 2.758919 96 V 0.882280 2.477074 97 V 0.888051 2.763384 98 V 0.891084 2.716591 99 V 0.897247 2.421009 100 V 0.904018 2.640459 101 V 0.919501 2.645851 102 V 0.950543 2.581732 103 V 0.962276 2.723148 104 V 0.973367 2.502764 105 V 0.985618 2.701651 106 V 1.011366 2.626962 107 V 1.053421 2.444131 108 V 1.076082 2.863500 109 V 1.120456 2.670098 110 V 1.129653 2.448980 111 V 1.140324 2.491391 112 V 1.148084 2.912478 113 V 1.199613 2.731398 114 V 1.202991 2.410310 115 V 1.251515 2.443047 116 V 1.289948 2.613633 117 V 1.314350 3.088958 118 V 1.329299 2.513697 119 V 1.399934 2.550943 120 V 1.415056 2.593826 121 V 1.441407 2.613771 122 V 1.462983 2.614743 123 V 1.486730 2.665589 124 V 1.533141 2.751275 125 V 1.563808 2.815616 126 V 1.584182 2.784701 127 V 1.629007 2.826498 128 V 1.644003 2.794639 129 V 1.679904 2.875197 130 V 1.732408 2.883805 131 V 1.746859 2.873377 132 V 1.759811 3.108709 133 V 1.792131 3.008188 134 V 1.857989 3.081143 135 V 1.870914 3.167600 136 V 1.893790 3.375276 137 V 1.898645 3.266141 138 V 1.944169 3.272877 139 V 1.961289 3.454088 140 V 1.963138 3.439755 141 V 1.988869 3.731416 142 V 2.013144 3.677628 143 V 2.015457 3.676138 144 V 2.023253 3.500465 145 V 2.059219 3.569075 146 V 2.077806 3.498420 147 V 2.098812 3.469756 148 V 2.113565 3.535379 149 V 2.181282 3.674339 150 V 2.183773 3.631635 151 V 2.237828 3.551395 152 V 2.261895 3.625918 153 V 2.278171 3.580775 154 V 2.279606 3.533952 155 V 2.316275 3.724455 156 V 2.318616 3.591515 157 V 2.372391 3.754112 158 V 2.414584 3.847189 159 V 2.448600 3.809389 160 V 2.459886 3.794924 161 V 2.464082 3.874460 162 V 2.482339 3.840213 163 V 2.510882 4.035297 164 V 2.550452 3.953378 165 V 2.590784 4.382949 166 V 2.633665 4.414810 167 V 2.648735 4.252944 168 V 2.674130 4.230527 169 V 2.691910 4.389553 170 V 2.701505 4.314878 171 V 2.754743 4.306768 172 V 2.767622 4.287698 173 V 2.803436 4.638485 174 V 2.888675 4.501909 175 V 2.896727 4.660028 176 V 2.943393 4.756905 177 V 3.132753 4.935354 178 V 3.137591 4.878676 179 V 4.011927 10.923959 180 V 4.124300 10.774086 181 V 4.127732 10.127464 182 V 4.223131 10.317977 183 V 4.288345 10.231765 184 V 4.360761 10.435610 185 V 4.379899 10.329593 186 V 4.448627 10.394589 187 V 4.509008 10.502743 188 V 4.603257 10.567490 189 V 4.870940 11.529601 Total kinetic energy from orbitals= 4.958693410529D+02 Exact polarizability: 113.355 -0.004 96.187 1.769 0.001 95.221 Approx polarizability: 162.477 -0.006 176.001 16.891 0.011 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9279 -6.4292 -4.7673 -4.7312 -0.0009 -0.0003 Low frequencies --- 0.0005 65.8709 110.9787 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1859180 6.7622348 5.4659716 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9279 65.8604 110.9780 Red. masses -- 7.0574 3.4207 2.2864 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5118 0.3407 1.2906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 2 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 5 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 6 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 7 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 8 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 9 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 10 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 11 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 12 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 13 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 14 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 15 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 16 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8476 162.6388 167.5394 Red. masses -- 4.4030 2.6028 4.6621 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 6 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 7 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 8 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.19 0.00 -0.01 9 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 10 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 11 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 12 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 13 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 14 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 15 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 17 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5691 264.5663 391.1321 Red. masses -- 4.1726 4.1077 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7799 3.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 6 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 7 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 8 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 9 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 10 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 11 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 12 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 13 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 14 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 18 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.12 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5162 549.2892 582.5689 Red. masses -- 3.2832 5.4810 3.8358 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0241 0.0082 1.1352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 2 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.04 3 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.04 4 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 5 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.06 -0.02 0.16 6 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 7 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.07 -0.02 -0.16 8 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 9 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.03 10 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 0.28 0.00 0.09 11 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.02 12 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 -0.28 0.01 -0.09 13 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 0.04 0.03 -0.02 14 1 0.04 0.00 0.02 0.09 -0.07 -0.09 -0.04 0.03 0.02 15 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 16 1 -0.05 0.05 -0.03 0.01 0.04 0.03 0.36 0.05 0.34 17 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 18 1 0.05 0.05 0.03 -0.01 0.04 -0.03 -0.36 0.05 -0.34 19 8 -0.03 0.01 -0.05 0.02 0.01 0.01 0.04 -0.01 0.09 20 8 0.03 0.01 0.05 -0.02 0.01 -0.01 -0.04 -0.01 -0.09 21 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3797 700.9983 744.6251 Red. masses -- 5.4916 1.1696 6.5806 Frc consts -- 1.1547 0.3386 2.1498 IR Inten -- 2.4060 19.8452 1.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 5 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 6 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 7 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 8 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 9 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 10 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 11 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 12 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 13 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 14 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 16 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 17 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 18 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 16 17 18 A A A Frequencies -- 781.2070 817.5858 818.3870 Red. masses -- 1.1467 1.6024 1.5540 Frc consts -- 0.4123 0.6311 0.6132 IR Inten -- 15.4363 0.9822 26.5921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 5 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 6 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 7 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 8 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 9 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 10 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 11 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 12 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 13 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 14 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 15 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 16 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 17 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 18 1 0.38 -0.18 0.34 0.00 -0.02 -0.04 0.40 -0.20 0.48 19 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5915 849.3834 866.8595 Red. masses -- 1.9906 1.6203 3.8473 Frc consts -- 0.8228 0.6887 1.7034 IR Inten -- 0.6368 1.7937 11.9684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 2 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 6 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 7 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 8 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 9 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 10 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 11 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 12 1 0.09 0.02 -0.04 0.26 -0.01 0.19 -0.14 -0.01 -0.05 13 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 14 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 1 0.10 0.06 0.09 0.17 0.10 0.16 0.31 0.38 0.16 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 18 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8650 961.4553 961.7305 Red. masses -- 2.1421 1.2951 1.7610 Frc consts -- 1.0819 0.7053 0.9596 IR Inten -- 0.6563 0.1788 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 5 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 6 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 7 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.08 -0.11 8 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 9 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.13 0.04 -0.03 10 1 -0.10 -0.23 -0.24 -0.30 0.09 -0.13 -0.54 0.12 -0.32 11 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 12 1 0.10 -0.23 0.24 -0.32 -0.10 -0.14 0.52 0.12 0.32 13 1 -0.26 0.11 0.08 0.40 0.09 0.36 -0.03 -0.11 -0.10 14 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.06 -0.11 0.12 15 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.02 16 1 0.05 0.03 0.06 0.08 0.16 0.12 0.04 0.01 -0.01 17 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 18 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1176 1008.1399 1016.8952 Red. masses -- 3.5438 1.7772 5.8214 Frc consts -- 1.9731 1.0642 3.5467 IR Inten -- 62.0217 6.3572 2.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 5 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 6 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 7 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 8 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 9 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 10 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 11 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 12 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 13 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 14 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 15 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 16 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 17 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 18 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9467 1051.8528 1072.3570 Red. masses -- 2.8539 2.0157 1.8902 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6109 5.3938 82.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 -0.05 0.10 0.01 0.14 -0.01 0.01 0.01 2 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 3 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 0.04 0.01 0.01 4 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 5 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 6 1 0.18 0.30 -0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 7 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 8 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 9 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 10 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 0.03 0.10 0.05 11 6 -0.01 0.12 0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 12 1 -0.17 0.11 0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 13 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 14 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 15 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 16 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 17 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 18 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 19 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 20 8 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 21 6 -0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 -0.01 22 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 23 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.12 31 32 33 A A A Frequencies -- 1080.2517 1111.3696 1163.9535 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0762 1.2707 1.2018 IR Inten -- 1.4101 4.7922 9.4275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 6 1 -0.03 0.03 0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 7 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 8 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 9 6 0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 10 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 0.03 0.02 11 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 12 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 13 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 14 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 15 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 16 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 -0.07 0.13 0.07 17 6 0.13 0.00 -0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 18 1 0.60 -0.07 0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 19 8 -0.12 0.05 0.09 0.01 0.00 0.00 0.03 -0.02 0.04 20 8 0.12 0.05 -0.09 0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6641 1191.3306 1198.8901 Red. masses -- 1.1781 1.1627 1.9804 Frc consts -- 0.9791 0.9723 1.6771 IR Inten -- 64.9586 0.0076 236.0690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 6 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 7 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 8 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 9 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 10 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.03 -0.21 -0.12 11 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 12 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.12 13 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 14 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 16 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 17 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 18 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5450 1233.9138 1290.5882 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3194 4.8024 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 -0.01 -0.03 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 5 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 6 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 7 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 8 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 16 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 17 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 18 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 19 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0235 1324.0169 1370.2896 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5263 9.8614 0.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 2 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 5 1 0.02 0.06 -0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 6 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 7 1 -0.02 0.06 0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 8 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 9 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 10 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 11 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 12 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 13 1 0.00 0.00 0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 14 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 15 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 16 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 17 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1388 1459.6624 1461.2893 Red. masses -- 1.5823 1.3464 2.8437 Frc consts -- 1.8407 1.6902 3.5777 IR Inten -- 2.7877 5.4411 58.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 2 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 6 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 7 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 8 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 9 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 10 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.11 -0.08 11 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 12 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 13 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 14 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 16 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 18 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1483.5703 1518.1637 1539.0112 Red. masses -- 1.8471 1.0984 1.2155 Frc consts -- 2.3952 1.4916 1.6962 IR Inten -- 9.7148 0.8048 9.8869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 0.04 -0.04 -0.04 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 -0.01 0.01 0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 -0.01 -0.01 0.02 4 6 0.01 0.03 -0.01 0.03 0.04 -0.03 0.04 0.04 -0.04 5 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 0.25 0.42 6 1 0.11 0.10 -0.09 0.45 -0.21 0.01 -0.44 0.23 -0.02 7 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 -0.25 0.42 8 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 -0.44 -0.23 -0.02 9 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 -0.04 -0.02 10 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 11 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 0.04 -0.02 12 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 13 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 0.02 -0.01 -0.01 14 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 0.02 0.01 -0.01 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 16 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 0.07 -0.03 -0.05 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 18 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 0.07 0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9932 1573.4932 1613.1538 Red. masses -- 2.6989 1.2337 3.8026 Frc consts -- 3.9146 1.7997 5.8302 IR Inten -- 18.6494 1.2105 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 5 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 6 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 7 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 8 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 9 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 10 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 11 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 12 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 13 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 14 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 15 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 16 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 17 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 18 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7183 3016.5095 3032.3335 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6960 36.2248 76.4821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 1 -0.01 0.00 0.00 0.53 -0.18 0.15 0.48 -0.16 0.14 6 1 0.00 0.00 0.01 -0.09 -0.13 -0.36 -0.10 -0.16 -0.43 7 1 -0.01 0.00 0.00 -0.53 -0.18 -0.15 0.50 0.17 0.15 8 1 0.00 0.00 0.01 0.09 -0.13 0.36 -0.10 0.15 -0.41 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4162 3058.2819 3111.4393 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2502 IR Inten -- 3.7332 54.7750 40.9828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 1 0.37 -0.13 0.09 0.42 -0.15 0.10 0.00 0.00 0.00 6 1 0.11 0.20 0.53 0.10 0.19 0.49 0.00 0.00 0.00 7 1 -0.35 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 8 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3490 3163.3270 3182.7991 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0039 2.4072 29.6912 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 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 9 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 10 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 0.26 0.31 -0.49 11 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 12 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 -0.26 0.31 0.49 13 1 -0.09 0.62 -0.03 -0.09 0.67 -0.03 -0.04 0.31 -0.02 14 1 0.08 0.62 0.03 -0.09 -0.66 -0.03 0.04 0.31 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6315 3240.2381 3259.6210 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7380 6.9028 IR Inten -- 25.2856 0.3587 8.2281 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.898151806.455191945.95669 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00002 Z 0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99905 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38760 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.67 189.70 234.00 241.05 (Kelvin) 334.61 380.65 562.75 758.98 790.30 838.19 859.50 1008.58 1071.35 1123.98 1176.32 1177.47 1205.11 1222.07 1247.22 1332.11 1383.32 1383.71 1398.66 1450.49 1463.08 1474.67 1513.38 1542.88 1554.24 1599.01 1674.67 1708.78 1714.06 1724.93 1744.58 1775.32 1856.87 1877.64 1904.96 1971.54 2021.68 2100.13 2102.47 2134.52 2184.30 2214.29 2257.43 2263.90 2320.97 4268.44 4340.08 4362.85 4364.40 4400.18 4476.66 4547.03 4551.32 4579.33 4602.11 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.105 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133291D-72 -72.875200 -167.801349 Total V=0 0.126596D+17 16.102420 37.077193 Vib (Bot) 0.280273D-86 -86.552418 -199.294308 Vib (Bot) 1 0.313322D+01 0.495991 1.142063 Vib (Bot) 2 0.184513D+01 0.266027 0.612551 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124202D+01 0.094128 0.216738 Vib (Bot) 5 0.120382D+01 0.080560 0.185497 Vib (Bot) 6 0.845925D+00 -0.072668 -0.167325 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311304 Vib (Bot) 8 0.458632D+00 -0.338536 -0.779508 Vib (Bot) 9 0.303874D+00 -0.517306 -1.191141 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260896D+00 -0.583532 -1.343633 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.266196D+03 2.425202 5.584235 Vib (V=0) 1 0.367287D+01 0.565005 1.300973 Vib (V=0) 2 0.241168D+01 0.382319 0.880323 Vib (V=0) 3 0.212437D+01 0.327229 0.753474 Vib (V=0) 4 0.183888D+01 0.264554 0.609159 Vib (V=0) 5 0.180352D+01 0.256122 0.589743 Vib (V=0) 6 0.148264D+01 0.171037 0.393827 Vib (V=0) 7 0.138687D+01 0.142037 0.327051 Vib (V=0) 8 0.117849D+01 0.071324 0.164230 Vib (V=0) 9 0.108510D+01 0.035469 0.081670 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645117D+06 5.809639 13.377187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003539 -0.000001291 -0.000003301 2 6 -0.000001258 0.000004787 -0.000003472 3 6 -0.000000241 -0.000005652 0.000000899 4 6 0.000000046 0.000004131 -0.000002468 5 1 -0.000000326 -0.000001902 0.000000049 6 1 0.000000834 -0.000001291 -0.000001759 7 1 -0.000000685 0.000001446 -0.000000293 8 1 0.000001984 0.000001983 -0.000001614 9 6 0.000001057 -0.000001850 0.000004277 10 1 0.000000287 -0.000001042 -0.000001045 11 6 -0.000002092 -0.000000355 0.000001859 12 1 -0.000000888 -0.000000672 0.000000277 13 1 -0.000002508 -0.000000470 0.000001227 14 1 0.000001588 0.000000041 -0.000001498 15 6 -0.000010960 -0.000007591 -0.000005769 16 1 0.000000375 -0.000000249 -0.000000414 17 6 0.000000466 0.000011610 -0.000008472 18 1 0.000002928 -0.000001221 -0.000000553 19 8 -0.000019006 0.000007194 0.000002928 20 8 0.000022596 0.000017632 0.000002657 21 6 0.000003791 -0.000025382 0.000013152 22 1 0.000003748 0.000002157 0.000003406 23 1 -0.000005277 -0.000002013 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025382 RMS 0.000006324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016975 RMS 0.000002839 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01324 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05370 0.05407 0.07162 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24538 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40587 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 D72 1 0.56952 0.56937 -0.17307 0.17307 0.15256 D76 D43 D20 D34 D1 1 -0.15250 0.12043 -0.12037 -0.11464 0.11462 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023619 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.61303 0.00001 0.00000 0.00003 0.00003 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34892 -0.00001 0.00000 -0.00060 -0.00060 4.34832 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34774 0.00000 0.00000 0.00059 0.00059 4.34833 R12 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R18 2.61422 0.00000 0.00000 0.00002 0.00002 2.61425 R19 2.63210 0.00001 0.00000 0.00002 0.00002 2.63212 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63209 0.00000 0.00000 0.00004 0.00004 2.63212 R22 2.68436 0.00002 0.00000 0.00004 0.00004 2.68440 R23 2.68446 -0.00001 0.00000 -0.00007 -0.00007 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A2 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A3 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A4 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A5 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A6 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A7 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A8 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A9 1.64379 0.00000 0.00000 0.00015 0.00015 1.64394 A10 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A11 1.69840 0.00000 0.00000 0.00009 0.00009 1.69849 A12 1.73639 0.00000 0.00000 -0.00013 -0.00013 1.73626 A13 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A14 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A15 1.64408 0.00000 0.00000 -0.00014 -0.00014 1.64394 A16 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A17 1.69865 0.00000 0.00000 -0.00016 -0.00016 1.69849 A18 1.73611 0.00000 0.00000 0.00015 0.00015 1.73626 A19 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A20 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A23 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A26 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A27 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A28 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A29 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A30 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A31 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A32 1.86852 0.00000 0.00000 -0.00014 -0.00014 1.86838 A33 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A34 2.22081 0.00000 0.00000 0.00008 0.00008 2.22089 A35 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A36 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90156 A37 1.86824 0.00000 0.00000 0.00014 0.00014 1.86838 A38 1.54586 0.00000 0.00000 0.00019 0.00019 1.54605 A39 1.78506 0.00000 0.00000 -0.00022 -0.00022 1.78483 A40 2.22095 0.00000 0.00000 -0.00006 -0.00006 2.22089 A41 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84721 A44 1.84723 0.00001 0.00000 -0.00002 -0.00002 1.84721 A45 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87260 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A48 1.91214 0.00000 0.00000 0.00006 0.00006 1.91220 A49 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A50 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 D1 -0.55009 0.00000 0.00000 -0.00039 -0.00039 -0.55047 D2 3.00560 0.00000 0.00000 -0.00026 -0.00026 3.00534 D3 1.21362 0.00000 0.00000 -0.00020 -0.00020 1.21342 D4 1.55851 0.00000 0.00000 -0.00042 -0.00042 1.55809 D5 -1.16898 0.00000 0.00000 -0.00029 -0.00029 -1.16928 D6 -2.96097 0.00000 0.00000 -0.00023 -0.00023 -2.96120 D7 -2.72504 0.00000 0.00000 -0.00038 -0.00038 -2.72542 D8 0.83065 0.00000 0.00000 -0.00026 -0.00026 0.83039 D9 -0.96133 0.00000 0.00000 -0.00019 -0.00019 -0.96152 D10 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D11 2.09678 0.00000 0.00000 0.00054 0.00054 2.09732 D12 -2.16784 0.00000 0.00000 0.00052 0.00052 -2.16732 D13 -2.09787 0.00000 0.00000 0.00055 0.00055 -2.09732 D14 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D15 2.01799 0.00000 0.00000 0.00056 0.00056 2.01855 D16 2.16678 0.00000 0.00000 0.00054 0.00054 2.16731 D17 -2.01911 0.00000 0.00000 0.00055 0.00055 -2.01855 D18 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D19 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D20 0.58087 0.00000 0.00000 0.00009 0.00009 0.58096 D21 -0.09510 0.00000 0.00000 -0.00010 -0.00010 -0.09520 D22 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D23 1.73989 0.00000 0.00000 -0.00020 -0.00020 1.73970 D24 -1.15222 0.00000 0.00000 -0.00013 -0.00013 -1.15234 D25 -1.12690 0.00000 0.00000 -0.00016 -0.00016 -1.12706 D26 1.11988 0.00000 0.00000 -0.00013 -0.00013 1.11975 D27 -3.12493 0.00000 0.00000 -0.00008 -0.00008 -3.12502 D28 0.99669 0.00000 0.00000 -0.00018 -0.00018 0.99651 D29 -3.03972 0.00000 0.00000 -0.00015 -0.00015 -3.03986 D30 -1.00135 0.00000 0.00000 -0.00010 -0.00010 -1.00145 D31 3.11085 0.00000 0.00000 -0.00019 -0.00019 3.11066 D32 -0.92556 0.00000 0.00000 -0.00016 -0.00016 -0.92572 D33 1.11281 0.00000 0.00000 -0.00011 -0.00011 1.11270 D34 0.55092 0.00000 0.00000 -0.00045 -0.00045 0.55048 D35 -1.55764 0.00000 0.00000 -0.00044 -0.00044 -1.55809 D36 2.72587 0.00000 0.00000 -0.00045 -0.00045 2.72543 D37 -3.00506 0.00000 0.00000 -0.00028 -0.00028 -3.00534 D38 1.16956 0.00000 0.00000 -0.00027 -0.00027 1.16928 D39 -0.83011 0.00000 0.00000 -0.00028 -0.00028 -0.83039 D40 -1.21324 0.00000 0.00000 -0.00018 -0.00018 -1.21342 D41 2.96138 0.00000 0.00000 -0.00018 -0.00018 2.96120 D42 0.96171 0.00000 0.00000 -0.00018 -0.00018 0.96153 D43 -0.58112 0.00000 0.00000 0.00016 0.00016 -0.58096 D44 2.81005 0.00000 0.00000 0.00013 0.00013 2.81018 D45 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D46 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D47 1.15244 0.00000 0.00000 -0.00010 -0.00010 1.15234 D48 -1.73958 0.00000 0.00000 -0.00012 -0.00012 -1.73970 D49 -1.11954 0.00000 0.00000 -0.00021 -0.00021 -1.11975 D50 1.12724 0.00000 0.00000 -0.00018 -0.00018 1.12706 D51 3.12525 -0.00001 0.00000 -0.00023 -0.00023 3.12502 D52 3.04009 0.00000 0.00000 -0.00022 -0.00022 3.03987 D53 -0.99632 0.00000 0.00000 -0.00019 -0.00019 -0.99651 D54 1.00169 0.00000 0.00000 -0.00024 -0.00024 1.00145 D55 0.92594 0.00000 0.00000 -0.00022 -0.00022 0.92572 D56 -3.11046 0.00000 0.00000 -0.00019 -0.00019 -3.11065 D57 -1.11246 0.00000 0.00000 -0.00024 -0.00024 -1.11270 D58 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D59 2.89294 0.00000 0.00000 0.00004 0.00004 2.89298 D60 -2.89307 0.00000 0.00000 0.00009 0.00009 -2.89299 D61 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D62 -0.00023 0.00000 0.00000 0.00022 0.00022 0.00000 D63 -1.77274 0.00000 0.00000 -0.00012 -0.00012 -1.77285 D64 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 D65 1.77281 0.00000 0.00000 0.00004 0.00004 1.77285 D66 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D67 -2.59223 0.00000 0.00000 -0.00016 -0.00016 -2.59240 D68 -1.91818 0.00000 0.00000 0.00024 0.00024 -1.91794 D69 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D72 2.47183 0.00000 0.00000 -0.00008 -0.00008 2.47174 D73 -0.18689 0.00000 0.00000 -0.00028 -0.00028 -0.18717 D74 2.16040 0.00000 0.00000 0.00026 0.00026 2.16065 D75 0.18695 0.00000 0.00000 0.00021 0.00021 0.18717 D76 -2.47210 0.00000 0.00000 0.00036 0.00036 -2.47174 D77 -0.30105 0.00000 0.00000 -0.00039 -0.00039 -0.30144 D78 -2.37560 0.00000 0.00000 -0.00044 -0.00044 -2.37604 D79 1.78371 -0.00001 0.00000 -0.00046 -0.00046 1.78325 D80 0.30103 0.00000 0.00000 0.00041 0.00041 0.30144 D81 2.37561 0.00000 0.00000 0.00043 0.00043 2.37604 D82 -1.78372 0.00000 0.00000 0.00047 0.00047 -1.78325 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.016737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,17) 2.3013 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3007 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0987 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4114 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8253 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.0592 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.1635 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1851 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9639 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.322 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.6724 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9477 -DE/DX = 0.0 ! ! A9 A(1,2,17) 94.1822 -DE/DX = 0.0 ! ! A10 A(9,2,14) 119.0007 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.311 -DE/DX = 0.0 ! ! A12 A(14,2,17) 99.4878 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.6655 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.9487 -DE/DX = 0.0 ! ! A15 A(4,3,15) 94.1987 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.0 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.3253 -DE/DX = 0.0 ! ! A18 A(13,3,15) 99.4721 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8244 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.1851 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.963 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.0573 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.1655 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3238 -DE/DX = 0.0 ! ! A25 A(2,9,10) 120.1302 -DE/DX = 0.0 ! ! A26 A(2,9,11) 118.5423 -DE/DX = 0.0 ! ! A27 A(10,9,11) 119.7626 -DE/DX = 0.0 ! ! A28 A(3,11,9) 118.5393 -DE/DX = 0.0 ! ! A29 A(3,11,12) 120.1322 -DE/DX = 0.0 ! ! A30 A(9,11,12) 119.7624 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5867 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0582 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.2604 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2428 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.4598 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.9521 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0423 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5715 -DE/DX = 0.0 ! ! A39 A(2,17,19) 102.2762 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.251 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9529 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.4606 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.84 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8386 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2942 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.561 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8913 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5577 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8926 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.582 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -31.5178 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 172.2084 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 69.5353 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 89.2959 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -66.9779 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -169.651 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.1335 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 47.5927 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -55.0804 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0299 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.1365 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -124.2083 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.1994 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0329 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6222 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 124.1473 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6863 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0312 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -161.0128 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 33.2813 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -5.4487 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -171.1545 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 99.6886 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -66.0173 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -64.5665 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 64.1643 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -179.0455 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 57.1062 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -174.1631 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -57.3729 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2384 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -53.0308 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 63.7593 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 31.5656 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -89.2463 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 156.1811 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -172.1774 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 67.0108 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -47.5619 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -69.5133 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 169.6748 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 55.1022 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -33.2956 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 161.004 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 171.1572 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) 5.4569 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.0299 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -99.6704 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -64.1446 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 64.5864 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 179.0637 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 174.1842 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -57.0848 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 57.3925 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 53.0527 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2163 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -63.739 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0012 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 165.7533 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -165.7609 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0064 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0129 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -101.5703 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 109.8887 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 101.5743 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0169 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -148.524 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -109.9036 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 148.539 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.002 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -123.7882 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 141.6252 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -10.708 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 123.7816 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 10.7116 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -141.6409 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -17.249 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -136.1116 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 102.1991 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 17.2477 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 136.1125 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:37:25 2017.