Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10840. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3 LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- exo_final_B3LYP --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0213 -0.67099 -0.659 C -2.02129 0.67105 -0.65896 C -0.79298 1.30237 -0.02948 C -0.69343 0.77204 1.42431 C -0.69343 -0.77212 1.42426 C -0.793 -1.30237 -0.02956 H -2.80164 -1.30829 -1.04288 H -2.80163 1.30837 -1.04281 H -0.81851 2.40916 -0.04052 H 0.22532 1.16675 1.89405 H 0.22532 -1.16686 1.89398 H -0.81854 -2.40915 -0.04068 H -1.54004 1.15921 2.017 H -1.54004 -1.15932 2.01694 C 0.41764 -0.77872 -0.85073 C 0.41765 0.77876 -0.85069 C 2.29444 -0.00001 0.33647 H 3.34953 -0.00002 0.02712 H 2.11853 -0.00002 1.42146 O 1.67526 -1.15773 -0.25143 O 1.67529 1.15773 -0.25143 H 0.45572 -1.23098 -1.86022 H 0.45569 1.23107 -1.86016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5507 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.5442 estimate D2E/DX2 ! ! R10 R(4,10) 1.1048 estimate D2E/DX2 ! ! R11 R(4,13) 1.1036 estimate D2E/DX2 ! ! R12 R(5,6) 1.5507 estimate D2E/DX2 ! ! R13 R(5,11) 1.1048 estimate D2E/DX2 ! ! R14 R(5,14) 1.1036 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,15) 1.5538 estimate D2E/DX2 ! ! R17 R(15,16) 1.5575 estimate D2E/DX2 ! ! R18 R(15,20) 1.4438 estimate D2E/DX2 ! ! R19 R(15,22) 1.1068 estimate D2E/DX2 ! ! R20 R(16,21) 1.4437 estimate D2E/DX2 ! ! R21 R(16,23) 1.1068 estimate D2E/DX2 ! ! R22 R(17,18) 1.0995 estimate D2E/DX2 ! ! R23 R(17,19) 1.0992 estimate D2E/DX2 ! ! R24 R(17,20) 1.4385 estimate D2E/DX2 ! ! R25 R(17,21) 1.4385 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5811 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2354 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.177 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.581 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2355 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1771 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.369 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1433 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.7348 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6538 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.2824 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4622 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.997 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2579 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.5278 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.9337 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.5386 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.5145 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9969 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.9338 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.5385 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2579 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.5277 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.5147 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3691 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.143 estimate D2E/DX2 ! ! A27 A(1,6,15) 105.7354 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.654 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.2818 estimate D2E/DX2 ! ! A30 A(12,6,15) 110.4622 estimate D2E/DX2 ! ! A31 A(6,15,16) 109.6948 estimate D2E/DX2 ! ! A32 A(6,15,20) 111.7689 estimate D2E/DX2 ! ! A33 A(6,15,22) 111.7848 estimate D2E/DX2 ! ! A34 A(16,15,20) 105.2188 estimate D2E/DX2 ! ! A35 A(16,15,22) 114.1189 estimate D2E/DX2 ! ! A36 A(20,15,22) 103.9668 estimate D2E/DX2 ! ! A37 A(3,16,15) 109.6948 estimate D2E/DX2 ! ! A38 A(3,16,21) 111.7702 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.784 estimate D2E/DX2 ! ! A40 A(15,16,21) 105.2185 estimate D2E/DX2 ! ! A41 A(15,16,23) 114.1191 estimate D2E/DX2 ! ! A42 A(21,16,23) 103.9665 estimate D2E/DX2 ! ! A43 A(18,17,19) 115.5495 estimate D2E/DX2 ! ! A44 A(18,17,20) 107.3404 estimate D2E/DX2 ! ! A45 A(18,17,21) 107.3402 estimate D2E/DX2 ! ! A46 A(19,17,20) 109.5439 estimate D2E/DX2 ! ! A47 A(19,17,21) 109.5448 estimate D2E/DX2 ! ! A48 A(20,17,21) 107.1838 estimate D2E/DX2 ! ! A49 A(15,20,17) 109.4694 estimate D2E/DX2 ! ! A50 A(16,21,17) 109.4695 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0004 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.0601 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.06 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.514 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.8995 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -59.0753 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -121.618 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.7675 estimate D2E/DX2 ! ! D10 D(7,1,6,15) 121.7927 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.5136 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.899 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 59.0761 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 121.6177 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7677 estimate D2E/DX2 ! ! D16 D(8,2,3,16) -121.7926 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7153 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 176.7131 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -66.9663 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.6329 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -59.3693 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 56.9513 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -59.5183 estimate D2E/DX2 ! ! D24 D(16,3,4,10) 62.4795 estimate D2E/DX2 ! ! D25 D(16,3,4,13) 178.8001 estimate D2E/DX2 ! ! D26 D(2,3,16,15) -55.9532 estimate D2E/DX2 ! ! D27 D(2,3,16,21) -172.26 estimate D2E/DX2 ! ! D28 D(2,3,16,23) 71.6692 estimate D2E/DX2 ! ! D29 D(4,3,16,15) 59.3335 estimate D2E/DX2 ! ! D30 D(4,3,16,21) -56.9733 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -173.0441 estimate D2E/DX2 ! ! D32 D(9,3,16,15) -178.7023 estimate D2E/DX2 ! ! D33 D(9,3,16,21) 64.991 estimate D2E/DX2 ! ! D34 D(9,3,16,23) -51.0799 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0004 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.9966 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -121.0776 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.9976 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0005 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 117.9253 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 121.0768 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -117.9261 estimate D2E/DX2 ! ! D43 D(13,4,5,14) -0.0003 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7147 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -178.6322 estimate D2E/DX2 ! ! D46 D(4,5,6,15) 59.5193 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -176.7125 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3701 estimate D2E/DX2 ! ! D49 D(11,5,6,15) -62.4785 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 66.9667 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -56.9507 estimate D2E/DX2 ! ! D52 D(14,5,6,15) -178.7993 estimate D2E/DX2 ! ! D53 D(1,6,15,16) 55.9518 estimate D2E/DX2 ! ! D54 D(1,6,15,20) 172.2582 estimate D2E/DX2 ! ! D55 D(1,6,15,22) -71.6709 estimate D2E/DX2 ! ! D56 D(5,6,15,16) -59.3349 estimate D2E/DX2 ! ! D57 D(5,6,15,20) 56.9714 estimate D2E/DX2 ! ! D58 D(5,6,15,22) 173.0423 estimate D2E/DX2 ! ! D59 D(12,6,15,16) 178.7009 estimate D2E/DX2 ! ! D60 D(12,6,15,20) -64.9927 estimate D2E/DX2 ! ! D61 D(12,6,15,22) 51.0782 estimate D2E/DX2 ! ! D62 D(6,15,16,3) 0.0009 estimate D2E/DX2 ! ! D63 D(6,15,16,21) 120.3735 estimate D2E/DX2 ! ! D64 D(6,15,16,23) -126.3075 estimate D2E/DX2 ! ! D65 D(20,15,16,3) -120.3704 estimate D2E/DX2 ! ! D66 D(20,15,16,21) 0.0022 estimate D2E/DX2 ! ! D67 D(20,15,16,23) 113.3212 estimate D2E/DX2 ! ! D68 D(22,15,16,3) 126.3102 estimate D2E/DX2 ! ! D69 D(22,15,16,21) -113.3172 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 0.0018 estimate D2E/DX2 ! ! D71 D(6,15,20,17) -107.755 estimate D2E/DX2 ! ! D72 D(16,15,20,17) 11.2389 estimate D2E/DX2 ! ! D73 D(22,15,20,17) 131.5069 estimate D2E/DX2 ! ! D74 D(3,16,21,17) 107.7517 estimate D2E/DX2 ! ! D75 D(15,16,21,17) -11.2426 estimate D2E/DX2 ! ! D76 D(23,16,21,17) -131.5106 estimate D2E/DX2 ! ! D77 D(18,17,20,15) -133.5237 estimate D2E/DX2 ! ! D78 D(19,17,20,15) 100.2988 estimate D2E/DX2 ! ! D79 D(21,17,20,15) -18.4753 estimate D2E/DX2 ! ! D80 D(18,17,21,16) 133.5254 estimate D2E/DX2 ! ! D81 D(19,17,21,16) -100.2967 estimate D2E/DX2 ! ! D82 D(20,17,21,16) 18.4769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021296 -0.670990 -0.658999 2 6 0 -2.021288 0.671047 -0.658963 3 6 0 -0.792981 1.302373 -0.029483 4 6 0 -0.693426 0.772036 1.424306 5 6 0 -0.693428 -0.772120 1.424260 6 6 0 -0.792996 -1.302368 -0.029563 7 1 0 -2.801642 -1.308286 -1.042884 8 1 0 -2.801627 1.308374 -1.042808 9 1 0 -0.818513 2.409159 -0.040524 10 1 0 0.225321 1.166748 1.894053 11 1 0 0.225322 -1.166863 1.893975 12 1 0 -0.818544 -2.409153 -0.040676 13 1 0 -1.540035 1.159205 2.017004 14 1 0 -1.540035 -1.159321 2.016939 15 6 0 0.417643 -0.778719 -0.850729 16 6 0 0.417645 0.778759 -0.850693 17 6 0 2.294435 -0.000006 0.336466 18 1 0 3.349527 -0.000015 0.027122 19 1 0 2.118533 -0.000015 1.421459 20 8 0 1.675264 -1.157728 -0.251433 21 8 0 1.675290 1.157729 -0.251429 22 1 0 0.455720 -1.230977 -1.860216 23 1 0 0.455692 1.231067 -1.860159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408155 1.517747 0.000000 4 C 2.861070 2.472534 1.550700 0.000000 5 C 2.472535 2.861077 2.535114 1.544156 0.000000 6 C 1.517745 2.408155 2.604741 2.535114 1.550702 7 H 1.078171 2.161968 3.446337 3.854782 3.289200 8 H 2.161968 1.078171 2.249783 3.289198 3.854787 9 H 3.364003 2.202310 1.107136 2.200351 3.504536 10 H 3.865572 3.436693 2.180671 1.104788 2.196364 11 H 3.436693 3.865574 3.291467 2.196364 1.104788 12 H 2.202305 3.364001 3.711631 3.504539 2.200356 13 H 3.277532 2.762373 2.183276 1.103602 2.190458 14 H 2.762376 3.277545 3.287228 2.190457 1.103602 15 C 2.448834 2.843762 2.543816 2.969023 2.531817 16 C 2.843757 2.448828 1.553761 2.531826 2.969027 17 C 4.479587 4.479582 3.370793 3.272118 3.272122 18 H 5.455888 5.455886 4.342786 4.346683 4.346680 19 H 4.681527 4.681517 3.504049 2.916022 2.916038 20 O 3.750677 4.144273 3.491932 3.484650 2.927002 21 O 4.144282 3.750684 2.482447 2.927057 3.484692 22 H 2.809291 3.346083 3.365813 4.015057 3.509825 23 H 3.346054 2.809257 2.217125 3.509828 4.015052 6 7 8 9 10 6 C 0.000000 7 H 2.249781 0.000000 8 H 3.446337 2.616660 0.000000 9 H 3.711631 4.330926 2.479726 0.000000 10 H 3.291474 4.890184 4.219908 2.525027 0.000000 11 H 2.180672 4.219911 4.890185 4.197596 2.333611 12 H 1.107136 2.479719 4.330923 4.818312 4.197606 13 H 3.287225 4.128326 3.313052 2.513245 1.769648 14 H 2.183277 3.313059 4.128339 4.181841 2.922701 15 C 1.553760 3.268205 3.841426 3.513841 3.369816 16 C 2.543815 3.841419 3.268197 2.200606 2.778697 17 C 3.370809 5.439136 5.439127 3.954319 2.840533 18 H 4.342791 6.379135 6.379132 4.814691 3.821967 19 H 3.504082 5.656207 5.656188 4.070350 2.273529 20 O 2.482429 4.548818 5.172087 4.357303 3.479746 21 O 3.491953 5.172093 4.548820 2.798144 2.589514 22 H 2.217133 3.359228 4.210317 4.264451 4.460572 23 H 3.365798 4.210282 3.359191 2.514472 3.761823 11 12 13 14 15 11 H 0.000000 12 H 2.525038 0.000000 13 H 2.922707 4.181839 0.000000 14 H 1.769650 2.513247 2.318526 0.000000 15 C 2.778677 2.200604 3.976424 3.492976 0.000000 16 C 3.369812 3.513840 3.492984 3.976428 1.557478 17 C 2.840531 3.954347 4.344092 4.344095 2.353333 18 H 3.821954 4.814702 5.404742 5.404737 3.157997 19 H 2.273555 4.070406 3.883759 3.883775 2.943169 20 O 2.589438 2.798135 4.566414 3.934928 1.443750 21 O 3.479784 4.357324 3.934985 4.566457 2.385512 22 H 3.761801 2.514473 4.972810 4.361250 1.106820 23 H 4.460567 4.264434 4.361248 4.972803 2.249364 16 17 18 19 20 16 C 0.000000 17 C 2.353330 0.000000 18 H 3.158003 1.099506 0.000000 19 H 2.943159 1.099159 1.859979 0.000000 20 O 2.385519 1.438512 2.054519 2.082151 0.000000 21 O 1.443747 1.438510 2.054515 2.082160 2.315457 22 H 2.249361 3.117944 3.667619 3.879382 2.020108 23 H 1.106821 3.117961 3.667652 3.879384 3.127570 21 22 23 21 O 0.000000 22 H 3.127533 0.000000 23 H 2.020101 2.462044 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 -2.021296 -0.670990 -0.658999 2 6 0 -2.021288 0.671047 -0.658963 3 6 0 -0.792981 1.302373 -0.029483 4 6 0 -0.693426 0.772036 1.424306 5 6 0 -0.693428 -0.772120 1.424260 6 6 0 -0.792996 -1.302368 -0.029563 7 1 0 -2.801642 -1.308286 -1.042884 8 1 0 -2.801627 1.308374 -1.042808 9 1 0 -0.818513 2.409159 -0.040524 10 1 0 0.225321 1.166748 1.894053 11 1 0 0.225322 -1.166863 1.893975 12 1 0 -0.818544 -2.409153 -0.040676 13 1 0 -1.540035 1.159205 2.017004 14 1 0 -1.540035 -1.159321 2.016939 15 6 0 0.417643 -0.778719 -0.850729 16 6 0 0.417645 0.778759 -0.850693 17 6 0 2.294435 -0.000006 0.336466 18 1 0 3.349527 -0.000015 0.027122 19 1 0 2.118533 -0.000015 1.421459 20 8 0 1.675264 -1.157728 -0.251433 21 8 0 1.675290 1.157729 -0.251429 22 1 0 0.455720 -1.230977 -1.860216 23 1 0 0.455692 1.231067 -1.860159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948978 1.1849563 1.0822321 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819695759036 -1.267987682422 -1.245327654891 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 -3.819695759036 -1.267987682422 -1.245327654891 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 -3.819695759036 -1.267987682422 -1.245327654891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819695759036 -1.267987682422 -1.245327654891 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.819680824066 1.268094707778 -1.245259624750 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 -3.819680824066 1.268094707778 -1.245259624750 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 -3.819680824066 1.268094707778 -1.245259624750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.819680824066 1.268094707778 -1.245259624750 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498517072972 2.461128115693 -0.055714818621 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 -1.498517072972 2.461128115693 -0.055714818621 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 -1.498517072972 2.461128115693 -0.055714818621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498517072972 2.461128115693 -0.055714818621 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.310385315559 1.458936441120 2.691548246380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.310385315559 1.458936441120 2.691548246380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.310385315559 1.458936441120 2.691548246380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.310385315559 1.458936441120 2.691548246380 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.310388884636 -1.459095505333 2.691461318978 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.310388884636 -1.459095505333 2.691461318978 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.310388884636 -1.459095505333 2.691461318978 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.310388884636 -1.459095505333 2.691461318978 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.498545063994 -2.461119021408 -0.055865996712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.498545063994 -2.461119021408 -0.055865996712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.498545063994 -2.461119021408 -0.055865996712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.498545063994 -2.461119021408 -0.055865996712 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.294335901104 -2.472302694320 -1.970765171414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.294335901104 -2.472302694320 -1.970765171414 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.294307911705 2.472468088558 -1.970621552228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.294307911705 2.472468088558 -1.970621552228 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.546765711385 4.552650539926 -0.076579284854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.546765711385 4.552650539926 -0.076579284854 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.425794846076 2.204834147653 3.579241428125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.425794846076 2.204834147653 3.579241428125 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.425797053733 -2.205051543036 3.579094029487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.425797053733 -2.205051543036 3.579094029487 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.546823636448 -4.552639562875 -0.076866523227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.546823636448 -4.552639562875 -0.076866523227 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.910244519943 2.190579702921 3.811585145889 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 -2.910244519943 2.190579702921 3.811585145889 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.910244204067 -2.190799469054 3.811462313691 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 -2.910244204067 -2.190799469054 3.811462313691 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.789231020455 -1.471565656711 -1.607644846349 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 0.789231020455 -1.471565656711 -1.607644846349 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 0.789231020455 -1.471565656711 -1.607644846349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.789231020455 -1.471565656711 -1.607644846349 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.789234587716 1.471641221283 -1.607576816208 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.789234587716 1.471641221283 -1.607576816208 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.789234587716 1.471641221283 -1.607576816208 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.789234587716 1.471641221283 -1.607576816208 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.335853802754 -0.000011094899 0.635828569982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.335853802754 -0.000011094899 0.635828569982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.335853802754 -0.000011094899 0.635828569982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.335853802754 -0.000011094899 0.635828569982 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.329688727754 -0.000027958689 0.051253129131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.329688727754 -0.000027958689 0.051253129131 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.003447196528 -0.000028126400 2.686168196080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 4.003447196528 -0.000028126400 2.686168196080 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.165790341057 -2.187788697272 -0.475139533815 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 3.165790341057 -2.187788697272 -0.475139533815 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 3.165790341057 -2.187788697272 -0.475139533815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.165790341057 -2.187788697272 -0.475139533815 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.165839158479 2.187790905205 -0.475131974911 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.165839158479 2.187790905205 -0.475131974911 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.165839158479 2.187790905205 -0.475131974911 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.165839158479 2.187790905205 -0.475131974911 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.861186184032 -2.326209412930 -3.515298811057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.861186184032 -2.326209412930 -3.515298811057 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.861132936272 2.326379474180 -3.515191096668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.861132936272 2.326379474180 -3.515191096668 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 675.1498779505 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171583 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06644 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49503 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19828 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31426 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93358 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03122 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11337 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20412 1.22199 1.25962 1.30554 1.33185 Alpha virt. eigenvalues -- 1.37717 1.39371 1.49003 1.49425 1.53748 Alpha virt. eigenvalues -- 1.58191 1.58970 1.63599 1.64057 1.67747 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73123 1.76151 1.77608 Alpha virt. eigenvalues -- 1.79276 1.82335 1.82692 1.86583 1.89715 Alpha virt. eigenvalues -- 1.92389 1.93222 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11855 2.12480 2.18823 2.19886 2.20276 Alpha virt. eigenvalues -- 2.23605 2.25160 2.30640 2.35092 2.37166 Alpha virt. eigenvalues -- 2.38501 2.40626 2.42826 2.43781 2.44722 Alpha virt. eigenvalues -- 2.47305 2.53462 2.57488 2.60878 2.66170 Alpha virt. eigenvalues -- 2.66694 2.69715 2.69736 2.73108 2.77437 Alpha virt. eigenvalues -- 2.78661 2.82348 2.87194 2.89518 2.91333 Alpha virt. eigenvalues -- 2.99836 3.15196 3.99746 4.17102 4.18463 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41683 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56500 4.70947 5.02850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24054 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00019 3 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00096 -0.00062 0.00017 0.00057 -0.00049 7 3PX 0.00055 -0.00034 0.00030 0.00022 -0.00003 8 3PY 0.00029 0.00002 0.00027 -0.00010 -0.00075 9 3PZ 0.00018 -0.00007 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 17 2S 0.00012 0.00007 -0.00008 -0.00022 0.00019 18 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00109 -0.00032 0.00017 0.00057 0.00049 22 3PX -0.00062 -0.00017 0.00030 0.00022 0.00003 23 3PY 0.00027 -0.00010 -0.00027 0.00010 -0.00075 24 3PZ -0.00019 -0.00002 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 32 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 33 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00024 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 36 3S 0.00051 0.00006 -0.00141 0.00332 -0.00736 37 3PX -0.00021 -0.00025 -0.00033 0.00180 -0.00265 38 3PY -0.00021 -0.00001 0.00080 -0.00066 0.00253 39 3PZ -0.00004 -0.00026 -0.00060 -0.00052 0.00021 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 43 4XY 0.00002 0.00002 0.00003 -0.00001 0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00007 45 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S 0.00001 -0.00002 -0.00006 -0.00010 0.00017 47 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 48 2PX 0.00005 0.00000 -0.00011 -0.00012 0.00014 49 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 50 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 51 3S -0.00012 0.00040 0.00111 0.00006 -0.00066 52 3PX -0.00020 0.00011 0.00034 0.00053 -0.00152 53 3PY 0.00013 0.00001 0.00011 -0.00016 0.00105 54 3PZ 0.00024 -0.00008 -0.00055 -0.00021 0.00027 55 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 56 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 58 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 59 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 60 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 62 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 63 2PX -0.00005 0.00002 -0.00011 -0.00012 -0.00014 64 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 66 3S 0.00023 0.00035 0.00111 0.00005 0.00066 67 3PX 0.00022 0.00005 0.00034 0.00053 0.00153 68 3PY 0.00012 -0.00005 -0.00011 0.00016 0.00105 69 3PZ -0.00026 -0.00001 -0.00055 -0.00021 -0.00027 70 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 73 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 74 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 75 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 77 2S -0.00002 0.00005 0.00022 -0.00023 -0.00062 78 2PX -0.00002 0.00005 0.00000 -0.00007 0.00024 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 80 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 81 3S -0.00047 0.00020 -0.00141 0.00330 0.00736 82 3PX 0.00013 -0.00030 -0.00033 0.00179 0.00265 83 3PY -0.00020 0.00007 -0.00080 0.00065 0.00254 84 3PZ -0.00004 -0.00026 -0.00060 -0.00052 -0.00021 85 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 86 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 88 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 89 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 90 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 91 7 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 92 2S 0.00016 -0.00006 0.00016 -0.00001 -0.00013 93 8 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 94 2S -0.00018 -0.00001 0.00016 -0.00001 0.00013 95 9 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 97 10 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 98 2S -0.00012 -0.00016 -0.00021 -0.00038 0.00045 99 11 H 1S -0.00008 0.00004 -0.00009 -0.00002 -0.00017 100 2S 0.00007 -0.00019 -0.00021 -0.00038 -0.00045 101 12 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 102 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 103 13 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 104 2S -0.00015 0.00001 0.00018 0.00047 -0.00094 105 14 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 106 2S 0.00015 -0.00003 0.00018 0.00047 0.00094 107 15 C 1S -0.00001 0.00000 -0.00018 0.70149 0.70335 108 2S -0.00006 0.00016 -0.00041 0.03499 0.03658 109 2PX -0.00021 0.00022 -0.00003 0.00036 0.00026 110 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00002 111 2PZ -0.00009 0.00009 -0.00002 0.00042 0.00053 112 3S 0.00144 -0.00144 0.00131 -0.01055 -0.02667 113 3PX 0.00111 -0.00081 0.00064 0.00027 0.00017 114 3PY -0.00019 0.00039 0.00045 0.00072 -0.00519 115 3PZ 0.00044 -0.00022 0.00087 -0.00158 -0.00539 116 4XX -0.00017 0.00016 0.00007 -0.00615 -0.00589 117 4YY -0.00009 0.00004 -0.00008 -0.00639 -0.00577 118 4ZZ -0.00004 0.00004 -0.00006 -0.00607 -0.00566 119 4XY 0.00005 -0.00008 0.00003 -0.00005 0.00001 120 4XZ -0.00007 0.00007 0.00013 0.00005 0.00002 121 4YZ 0.00002 -0.00005 0.00002 0.00012 -0.00002 122 16 C 1S 0.00001 0.00000 -0.00018 0.70297 -0.70187 123 2S 0.00011 0.00014 -0.00041 0.03506 -0.03650 124 2PX 0.00026 0.00015 -0.00003 0.00036 -0.00026 125 2PY 0.00010 0.00007 0.00015 -0.00010 -0.00002 126 2PZ 0.00011 0.00006 -0.00002 0.00042 -0.00053 127 3S -0.00179 -0.00097 0.00131 -0.01061 0.02665 128 3PX -0.00130 -0.00046 0.00063 0.00027 -0.00017 129 3PY -0.00029 -0.00032 -0.00045 -0.00071 -0.00519 130 3PZ -0.00048 -0.00009 0.00087 -0.00159 0.00538 131 4XX 0.00021 0.00010 0.00007 -0.00616 0.00587 132 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00576 133 4ZZ 0.00005 0.00003 -0.00006 -0.00608 0.00565 134 4XY 0.00007 0.00006 -0.00003 0.00005 0.00001 135 4XZ 0.00008 0.00005 0.00013 0.00005 -0.00002 136 4YZ 0.00004 0.00004 -0.00002 -0.00012 -0.00002 137 17 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 138 2S 0.00005 0.00032 0.04860 -0.00066 0.00000 139 2PX -0.00002 -0.00017 -0.00073 0.00005 0.00000 140 2PY 0.00040 -0.00006 0.00000 0.00000 0.00017 141 2PZ -0.00003 -0.00020 -0.00049 -0.00005 0.00000 142 3S -0.00042 -0.00291 -0.01443 0.00259 0.00000 143 3PX 0.00008 0.00054 0.00109 -0.00150 0.00000 144 3PY -0.00110 0.00016 0.00000 0.00000 -0.00002 145 3PZ 0.00010 0.00066 0.00011 -0.00037 0.00000 146 4XX 0.00002 0.00012 -0.00869 0.00004 0.00000 147 4YY 0.00006 0.00041 -0.00875 -0.00006 0.00000 148 4ZZ 0.00002 0.00011 -0.00872 -0.00012 0.00000 149 4XY -0.00015 0.00002 0.00000 0.00000 -0.00002 150 4XZ 0.00001 0.00010 -0.00002 0.00020 0.00000 151 4YZ -0.00017 0.00002 0.00000 0.00000 0.00003 152 18 H 1S 0.00003 0.00018 -0.00019 -0.00002 0.00000 153 2S 0.00002 0.00011 0.00235 0.00025 0.00000 154 19 H 1S 0.00002 0.00013 -0.00005 -0.00017 0.00000 155 2S 0.00001 0.00008 0.00298 -0.00034 0.00000 156 20 O 1S -0.59392 0.79545 -0.00010 -0.00007 -0.00019 157 2S -0.01534 0.02063 -0.00013 -0.00015 -0.00071 158 2PX 0.00019 -0.00025 -0.00009 0.00008 0.00006 159 2PY -0.00049 0.00063 -0.00002 0.00000 -0.00002 160 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00788 0.01046 0.00191 0.00141 0.00587 162 3PX 0.00031 -0.00024 0.00062 -0.00064 -0.00168 163 3PY -0.00016 0.00041 0.00000 -0.00030 0.00068 164 3PZ 0.00007 -0.00008 0.00039 -0.00031 -0.00015 165 4XX 0.00494 -0.00658 -0.00024 -0.00037 -0.00052 166 4YY 0.00492 -0.00666 -0.00052 -0.00006 -0.00050 167 4ZZ 0.00492 -0.00657 -0.00009 -0.00021 -0.00047 168 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 169 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 170 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 171 21 O 1S 0.79544 0.59392 -0.00010 -0.00007 0.00019 172 2S 0.02057 0.01543 -0.00013 -0.00016 0.00071 173 2PX -0.00025 -0.00018 -0.00009 0.00008 -0.00006 174 2PY -0.00065 -0.00047 0.00002 0.00000 -0.00002 175 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 176 3S 0.01053 0.00779 0.00191 0.00142 -0.00587 177 3PX -0.00036 -0.00014 0.00062 -0.00065 0.00168 178 3PY -0.00027 -0.00035 0.00000 0.00030 0.00068 179 3PZ -0.00009 -0.00006 0.00039 -0.00031 0.00014 180 4XX -0.00661 -0.00490 -0.00024 -0.00037 0.00052 181 4YY -0.00661 -0.00499 -0.00052 -0.00006 0.00050 182 4ZZ -0.00658 -0.00490 -0.00009 -0.00021 0.00047 183 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 184 4XZ -0.00001 -0.00004 -0.00016 -0.00021 0.00027 185 4YZ 0.00003 0.00001 0.00021 -0.00002 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115 3PZ 0.25934 116 4XX 0.00418 117 4YY 0.00016 118 4ZZ 0.00671 119 4XY 0.01002 120 4XZ 0.01447 121 4YZ 0.00833 122 16 C 1S 1.99268 123 2S 0.69943 124 2PX 0.60003 125 2PY 0.70470 126 2PZ 0.70239 127 3S 0.49556 128 3PX 0.13861 129 3PY 0.23588 130 3PZ 0.25934 131 4XX 0.00418 132 4YY 0.00016 133 4ZZ 0.00671 134 4XY 0.01002 135 4XZ 0.01447 136 4YZ 0.00833 137 17 C 1S 1.99201 138 2S 0.71123 139 2PX 0.71547 140 2PY 0.52816 141 2PZ 0.72101 142 3S 0.46332 143 3PX 0.24100 144 3PY 0.11147 145 3PZ 0.23799 146 4XX 0.01225 147 4YY 0.00254 148 4ZZ 0.01381 149 4XY 0.01748 150 4XZ 0.00729 151 4YZ 0.01895 152 18 H 1S 0.53885 153 2S 0.31200 154 19 H 1S 0.54212 155 2S 0.32915 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89270 159 2PY 0.95059 160 2PZ 1.05837 161 3S 1.02982 162 3PX 0.49963 163 3PY 0.56958 164 3PZ 0.62480 165 4XX 0.00430 166 4YY -0.00294 167 4ZZ -0.01009 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00529 171 21 O 1S 1.99238 172 2S 0.89468 173 2PX 0.89270 174 2PY 0.95059 175 2PZ 1.05838 176 3S 1.02981 177 3PX 0.49962 178 3PY 0.56958 179 3PZ 0.62480 180 4XX 0.00430 181 4YY -0.00294 182 4ZZ -0.01009 183 4XY 0.00719 184 4XZ 0.00335 185 4YZ 0.00529 186 22 H 1S 0.53413 187 2S 0.32284 188 23 H 1S 0.53413 189 2S 0.32284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983992 0.652718 -0.049407 -0.034148 -0.027278 0.343017 2 C 0.652718 4.983997 0.343014 -0.027278 -0.034148 -0.049407 3 C -0.049407 0.343014 5.068165 0.345121 -0.039868 0.008563 4 C -0.034148 -0.027278 0.345121 5.092640 0.356036 -0.039869 5 C -0.027278 -0.034148 -0.039868 0.356036 5.092642 0.345120 6 C 0.343017 -0.049407 0.008563 -0.039869 0.345120 5.068160 7 H 0.367388 -0.047090 0.005332 -0.000178 0.003723 -0.044067 8 H -0.047090 0.367388 -0.044067 0.003723 -0.000178 0.005332 9 H 0.006466 -0.033903 0.369554 -0.040296 0.005118 -0.000038 10 H 0.000925 0.005231 -0.033161 0.360278 -0.034277 0.001513 11 H 0.005231 0.000925 0.001513 -0.034276 0.360278 -0.033161 12 H -0.033903 0.006466 -0.000038 0.005118 -0.040295 0.369554 13 H 0.002036 -0.004725 -0.030131 0.368139 -0.031219 0.001718 14 H -0.004724 0.002036 0.001718 -0.031219 0.368138 -0.030132 15 C -0.036275 -0.016835 -0.046619 -0.024037 -0.025010 0.344447 16 C -0.016836 -0.036275 0.344446 -0.025010 -0.024037 -0.046618 17 C -0.000137 -0.000137 0.000732 0.000531 0.000531 0.000733 18 H 0.000015 0.000015 -0.000398 0.000144 0.000144 -0.000398 19 H -0.000114 -0.000114 0.002596 -0.001002 -0.001002 0.002596 20 O 0.002649 0.000858 -0.001103 0.000941 -0.002142 -0.046740 21 O 0.000858 0.002649 -0.046738 -0.002141 0.000941 -0.001103 22 H 0.001913 0.001161 0.003153 0.000034 0.005565 -0.057185 23 H 0.001161 0.001913 -0.057187 0.005565 0.000035 0.003153 7 8 9 10 11 12 1 C 0.367388 -0.047090 0.006466 0.000925 0.005231 -0.033903 2 C -0.047090 0.367388 -0.033903 0.005231 0.000925 0.006466 3 C 0.005332 -0.044067 0.369554 -0.033161 0.001513 -0.000038 4 C -0.000178 0.003723 -0.040296 0.360278 -0.034276 0.005118 5 C 0.003723 -0.000178 0.005118 -0.034277 0.360278 -0.040295 6 C -0.044067 0.005332 -0.000038 0.001513 -0.033161 0.369554 7 H 0.592861 -0.006086 -0.000115 0.000021 -0.000204 -0.006161 8 H -0.006086 0.592861 -0.006161 -0.000204 0.000021 -0.000115 9 H -0.000115 -0.006161 0.608523 -0.001192 -0.000133 0.000001 10 H 0.000021 -0.000204 -0.001192 0.592705 -0.010892 -0.000133 11 H -0.000204 0.000021 -0.000133 -0.010892 0.592701 -0.001191 12 H -0.006161 -0.000115 0.000001 -0.000133 -0.001191 0.608523 13 H -0.000009 0.000541 -0.002431 -0.035493 0.004334 -0.000147 14 H 0.000541 -0.000009 -0.000147 0.004334 -0.035493 -0.002431 15 C 0.002529 -0.000007 0.005106 0.002704 -0.010018 -0.035563 16 C -0.000007 0.002529 -0.035564 -0.010018 0.002704 0.005106 17 C 0.000001 0.000001 -0.000360 -0.000878 -0.000878 -0.000360 18 H 0.000000 0.000000 -0.000002 0.000142 0.000142 -0.000002 19 H 0.000001 0.000001 0.000075 0.000132 0.000132 0.000075 20 O -0.000059 0.000003 -0.000068 -0.000406 0.010293 0.000921 21 O 0.000003 -0.000059 0.000922 0.010292 -0.000406 -0.000068 22 H 0.000257 0.000006 -0.000130 -0.000033 0.000240 -0.004831 23 H 0.000006 0.000257 -0.004831 0.000240 -0.000033 -0.000130 13 14 15 16 17 18 1 C 0.002036 -0.004724 -0.036275 -0.016836 -0.000137 0.000015 2 C -0.004725 0.002036 -0.016835 -0.036275 -0.000137 0.000015 3 C -0.030131 0.001718 -0.046619 0.344446 0.000732 -0.000398 4 C 0.368139 -0.031219 -0.024037 -0.025010 0.000531 0.000144 5 C -0.031219 0.368138 -0.025010 -0.024037 0.000531 0.000144 6 C 0.001718 -0.030132 0.344447 -0.046618 0.000733 -0.000398 7 H -0.000009 0.000541 0.002529 -0.000007 0.000001 0.000000 8 H 0.000541 -0.000009 -0.000007 0.002529 0.000001 0.000000 9 H -0.002431 -0.000147 0.005106 -0.035564 -0.000360 -0.000002 10 H -0.035493 0.004334 0.002704 -0.010018 -0.000878 0.000142 11 H 0.004334 -0.035493 -0.010018 0.002704 -0.000878 0.000142 12 H -0.000147 -0.002431 -0.035563 0.005106 -0.000360 -0.000002 13 H 0.593567 -0.011334 0.000180 0.004390 0.000028 -0.000002 14 H -0.011334 0.593568 0.004390 0.000180 0.000028 -0.000002 15 C 0.000180 0.004390 4.901095 0.326158 -0.053701 0.002741 16 C 0.004390 0.000180 0.326158 4.901090 -0.053701 0.002741 17 C 0.000028 0.000028 -0.053701 -0.053701 4.661046 0.371796 18 H -0.000002 -0.000002 0.002741 0.002741 0.371796 0.604577 19 H 0.000003 0.000003 0.002398 0.002397 0.347645 -0.062482 20 O -0.000019 0.000184 0.219244 -0.031252 0.254742 -0.034360 21 O 0.000184 -0.000019 -0.031253 0.219245 0.254745 -0.034360 22 H 0.000008 -0.000132 0.374896 -0.034079 0.005784 0.000197 23 H -0.000132 0.000008 -0.034078 0.374897 0.005784 0.000197 19 20 21 22 23 1 C -0.000114 0.002649 0.000858 0.001913 0.001161 2 C -0.000114 0.000858 0.002649 0.001161 0.001913 3 C 0.002596 -0.001103 -0.046738 0.003153 -0.057187 4 C -0.001002 0.000941 -0.002141 0.000034 0.005565 5 C -0.001002 -0.002142 0.000941 0.005565 0.000035 6 C 0.002596 -0.046740 -0.001103 -0.057185 0.003153 7 H 0.000001 -0.000059 0.000003 0.000257 0.000006 8 H 0.000001 0.000003 -0.000059 0.000006 0.000257 9 H 0.000075 -0.000068 0.000922 -0.000130 -0.004831 10 H 0.000132 -0.000406 0.010292 -0.000033 0.000240 11 H 0.000132 0.010293 -0.000406 0.000240 -0.000033 12 H 0.000075 0.000921 -0.000068 -0.004831 -0.000130 13 H 0.000003 -0.000019 0.000184 0.000008 -0.000132 14 H 0.000003 0.000184 -0.000019 -0.000132 0.000008 15 C 0.002398 0.219244 -0.031253 0.374896 -0.034078 16 C 0.002397 -0.031252 0.219245 -0.034079 0.374897 17 C 0.347645 0.254742 0.254745 0.005784 0.005784 18 H -0.062482 -0.034360 -0.034360 0.000197 0.000197 19 H 0.684282 -0.052617 -0.052615 -0.000563 -0.000563 20 O -0.052617 8.286401 -0.046045 -0.044325 0.002536 21 O -0.052615 -0.046045 8.286393 0.002536 -0.044325 22 H -0.000563 -0.044325 0.002536 0.607853 -0.005356 23 H -0.000563 0.002536 -0.044325 -0.005356 0.607853 Mulliken charges: 1 1 C -0.118458 2 C -0.118459 3 C -0.145189 4 C -0.278818 5 C -0.278818 6 C -0.145188 7 H 0.131315 8 H 0.131315 9 H 0.129606 10 H 0.148170 11 H 0.148172 12 H 0.129606 13 H 0.140512 14 H 0.140512 15 C 0.127509 16 C 0.127511 17 C 0.206024 18 H 0.149155 19 H 0.128734 20 O -0.519637 21 O -0.519636 22 H 0.143032 23 H 0.143032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012857 2 C 0.012856 3 C -0.015584 4 C 0.009863 5 C 0.009866 6 C -0.015582 15 C 0.270541 16 C 0.270544 17 C 0.483913 20 O -0.519637 21 O -0.519636 Electronic spatial extent (au): = 1324.6024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3629 Y= 0.0000 Z= 0.1181 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5445 YY= -66.7323 ZZ= -63.3265 XY= -0.0001 XZ= 2.0289 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3233 YY= -1.8645 ZZ= 1.5412 XY= -0.0001 XZ= 2.0289 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2885 YYY= 0.0003 ZZZ= -2.7002 XYY= -9.5742 XXY= -0.0003 XXZ= 1.7853 XZZ= 6.5506 YZZ= -0.0001 YYZ= -2.7123 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7417 YYYY= -450.9122 ZZZZ= -383.5168 XXXY= -0.0010 XXXZ= 15.5532 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= -8.5376 ZZZY= 0.0003 XXYY= -233.9608 XXZZ= -209.3948 YYZZ= -136.5670 XXYZ= 0.0002 YYXZ= 4.0914 ZZXY= 0.0003 N-N= 6.751498779505D+02 E-N=-2.515464378178D+03 KE= 4.958039963960D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026810 2 O -19.147630 29.026765 3 O -10.277424 15.889688 4 O -10.240724 15.887568 5 O -10.240545 15.896269 6 O -10.193955 15.895417 7 O -10.193927 15.886182 8 O -10.185451 15.874845 9 O -10.184624 15.888811 10 O -10.183849 15.882920 11 O -10.183654 15.889398 12 O -1.066445 2.259681 13 O -0.980080 2.722378 14 O -0.861550 1.371629 15 O -0.749167 1.541780 16 O -0.748119 1.508440 17 O -0.740327 1.544552 18 O -0.638072 1.724109 19 O -0.614205 1.554760 20 O -0.590726 1.503600 21 O -0.586763 1.470873 22 O -0.525129 0.984700 23 O -0.508043 1.065285 24 O -0.495026 1.515982 25 O -0.479270 1.456237 26 O -0.448403 1.108686 27 O -0.430740 1.554833 28 O -0.428827 1.401470 29 O -0.406581 1.371346 30 O -0.403565 1.311257 31 O -0.397137 1.177385 32 O -0.385168 1.203661 33 O -0.372627 1.538972 34 O -0.352647 1.601593 35 O -0.329342 2.134688 36 O -0.321983 1.646457 37 O -0.302654 1.509704 38 O -0.301917 1.546070 39 O -0.260834 1.627045 40 O -0.259828 2.131604 41 O -0.236961 1.768551 42 V 0.011862 1.423221 43 V 0.077400 0.945629 44 V 0.096170 1.103971 45 V 0.109634 1.075095 46 V 0.123008 1.951603 47 V 0.130577 1.238724 48 V 0.138359 1.343256 49 V 0.141283 1.025457 50 V 0.154950 1.156502 51 V 0.171043 1.260793 52 V 0.171113 1.662406 53 V 0.171818 1.353822 54 V 0.198275 2.053690 55 V 0.200767 1.223648 56 V 0.210039 1.422839 57 V 0.212945 1.702699 58 V 0.224760 1.708755 59 V 0.225750 1.204646 60 V 0.241480 1.600221 61 V 0.243982 1.642187 62 V 0.253043 1.649186 63 V 0.279779 1.702510 64 V 0.314262 2.572066 65 V 0.344480 1.867574 66 V 0.395239 2.122913 67 V 0.422578 2.116761 68 V 0.486238 1.664143 69 V 0.499992 1.952590 70 V 0.514785 1.786850 71 V 0.531311 1.877809 72 V 0.548113 2.568113 73 V 0.556618 2.002425 74 V 0.562652 2.261703 75 V 0.592830 2.311959 76 V 0.598848 2.405810 77 V 0.604352 2.359942 78 V 0.622746 2.207203 79 V 0.639547 2.525780 80 V 0.640691 2.277231 81 V 0.661569 2.342161 82 V 0.676351 2.524249 83 V 0.678815 2.649035 84 V 0.710295 2.396160 85 V 0.712871 2.251986 86 V 0.768184 2.261174 87 V 0.791225 2.058387 88 V 0.805282 2.667797 89 V 0.809808 2.235246 90 V 0.829226 2.504970 91 V 0.830106 2.670233 92 V 0.839609 2.728733 93 V 0.844209 2.729031 94 V 0.852912 2.491751 95 V 0.859811 2.571885 96 V 0.865718 2.696787 97 V 0.879990 2.626098 98 V 0.898062 2.562421 99 V 0.913478 2.659900 100 V 0.913644 2.391442 101 V 0.933577 2.694083 102 V 0.937594 2.785524 103 V 0.942155 2.781159 104 V 0.961620 2.412192 105 V 1.031220 2.555657 106 V 1.036608 2.761341 107 V 1.074057 2.327828 108 V 1.103318 2.818366 109 V 1.113371 3.133829 110 V 1.161685 2.395392 111 V 1.173726 2.571754 112 V 1.204123 2.572648 113 V 1.221992 2.318092 114 V 1.259621 2.509861 115 V 1.305541 2.580146 116 V 1.331852 2.540083 117 V 1.377167 2.968105 118 V 1.393707 2.869724 119 V 1.490028 2.675633 120 V 1.494246 2.633123 121 V 1.537480 2.718320 122 V 1.581910 2.733796 123 V 1.589700 2.702944 124 V 1.635987 2.843473 125 V 1.640570 2.938123 126 V 1.677474 2.901126 127 V 1.698064 2.990706 128 V 1.718229 3.021830 129 V 1.731229 2.966271 130 V 1.761507 3.076970 131 V 1.776084 3.023205 132 V 1.792760 3.070036 133 V 1.823354 3.323521 134 V 1.826924 3.009068 135 V 1.865829 3.321776 136 V 1.897153 3.230532 137 V 1.923891 3.305518 138 V 1.932219 3.385022 139 V 1.966525 3.813065 140 V 1.990886 3.478872 141 V 2.009063 3.688851 142 V 2.025388 3.448812 143 V 2.048522 3.456348 144 V 2.050598 3.711343 145 V 2.072658 3.503040 146 V 2.101639 3.515490 147 V 2.118548 3.566032 148 V 2.124801 3.541455 149 V 2.188227 3.443961 150 V 2.198862 3.723364 151 V 2.202759 3.985795 152 V 2.236052 3.747379 153 V 2.251599 3.643558 154 V 2.306402 3.762211 155 V 2.350921 3.728405 156 V 2.371663 3.811011 157 V 2.385008 3.778515 158 V 2.406262 3.737957 159 V 2.428264 3.970082 160 V 2.437813 3.883163 161 V 2.447222 3.882067 162 V 2.473049 3.927568 163 V 2.534620 3.959087 164 V 2.574885 4.025802 165 V 2.608777 4.255867 166 V 2.661703 4.187933 167 V 2.666936 4.142449 168 V 2.697146 4.224121 169 V 2.697357 4.170146 170 V 2.731078 4.242180 171 V 2.774368 4.458601 172 V 2.786606 4.314652 173 V 2.823477 4.367714 174 V 2.871937 4.586311 175 V 2.895184 4.661620 176 V 2.913333 4.624354 177 V 2.998357 4.599695 178 V 3.151960 5.081255 179 V 3.997462 10.765930 180 V 4.171019 10.159103 181 V 4.184627 10.552323 182 V 4.264406 10.282703 183 V 4.281454 10.292467 184 V 4.416826 10.680880 185 V 4.428347 10.553691 186 V 4.557183 10.557366 187 V 4.565002 10.641624 188 V 4.709471 11.103199 189 V 5.028499 12.111929 Total kinetic energy from orbitals= 4.958039963960D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004555057 0.001281854 0.002549770 2 6 0.004555837 -0.001281943 0.002551914 3 6 -0.002726214 0.001821046 -0.004852007 4 6 0.003376392 0.007547588 0.007596097 5 6 0.003375656 -0.007548563 0.007595035 6 6 -0.002726203 -0.001820903 -0.004851197 7 1 -0.006963992 0.000394603 -0.003532713 8 1 -0.006964375 -0.000393932 -0.003533124 9 1 0.000220758 -0.008646607 -0.001012046 10 1 -0.005283705 -0.001209729 -0.002940658 11 1 -0.005284069 0.001209914 -0.002940748 12 1 0.000221120 0.008646748 -0.001010817 13 1 0.003993228 -0.000771072 -0.004261324 14 1 0.003993068 0.000771205 -0.004261012 15 6 0.012761307 -0.007507057 0.002779721 16 6 0.012761353 0.007506186 0.002778747 17 6 -0.018733208 -0.000000678 -0.023546661 18 1 -0.001404249 0.000000094 0.009570478 19 1 0.007545690 0.000000605 -0.000041084 20 8 0.003182178 0.013070847 0.004424370 21 8 0.003181812 -0.013069361 0.004426729 22 1 -0.006818975 0.006264857 0.006255285 23 1 -0.006818465 -0.006265702 0.006255245 ------------------------------------------------------------------- Cartesian Forces: Max 0.023546661 RMS 0.006548007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013040614 RMS 0.003037149 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36140 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39364 0.50944 RFO step: Lambda=-7.83458295D-03 EMin= 3.62607718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393179 RMS(Int)= 0.00060928 Iteration 2 RMS(Cart)= 0.00055007 RMS(Int)= 0.00029779 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R2 2.86812 0.00118 0.00000 0.00197 0.00192 2.87004 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.86813 0.00118 0.00000 0.00196 0.00192 2.87005 R5 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R6 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R7 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92939 R9 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R10 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R11 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R12 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R13 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R14 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R15 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R16 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92939 R17 2.94321 -0.00461 0.00000 -0.01536 -0.01519 2.92802 R18 2.72829 -0.00478 0.00000 -0.01169 -0.01174 2.71656 R19 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R20 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R21 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R22 2.07776 -0.00404 0.00000 -0.01170 -0.01170 2.06606 R23 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R24 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68547 R25 2.71839 -0.01304 0.00000 -0.03307 -0.03293 2.68546 A1 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A2 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A3 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A4 1.99981 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A5 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A6 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A7 1.87394 0.00148 0.00000 0.01240 0.01242 1.88637 A8 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A9 1.84542 0.00091 0.00000 0.01530 0.01532 1.86074 A10 1.93127 -0.00011 0.00000 0.00329 0.00318 1.93445 A11 1.90734 -0.00100 0.00000 -0.00716 -0.00718 1.90016 A12 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A13 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A14 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90630 A15 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89851 A16 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A17 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A18 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A21 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A22 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A23 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A24 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A25 1.87394 0.00148 0.00000 0.01240 0.01242 1.88637 A26 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A27 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A28 1.93128 -0.00011 0.00000 0.00328 0.00317 1.93445 A29 1.90733 -0.00100 0.00000 -0.00716 -0.00718 1.90015 A30 1.92793 -0.00022 0.00000 -0.01015 -0.01018 1.91774 A31 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91096 A32 1.95073 0.00338 0.00000 0.03616 0.03606 1.98680 A33 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A34 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A35 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A36 1.81456 0.00220 0.00000 0.04218 0.04286 1.85742 A37 1.91453 0.00026 0.00000 -0.00343 -0.00357 1.91096 A38 1.95076 0.00338 0.00000 0.03615 0.03605 1.98681 A39 1.95100 -0.00290 0.00000 -0.03697 -0.03839 1.91261 A40 1.83641 -0.00157 0.00000 -0.00052 -0.00068 1.83573 A41 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A42 1.81456 0.00220 0.00000 0.04218 0.04286 1.85742 A43 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 A44 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A45 1.87344 0.00160 0.00000 0.02229 0.02159 1.89503 A46 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A47 1.91192 0.00110 0.00000 0.00982 0.00967 1.92159 A48 1.87071 0.00347 0.00000 0.01797 0.01771 1.88842 A49 1.91060 -0.00017 0.00000 -0.00789 -0.00762 1.90298 A50 1.91060 -0.00017 0.00000 -0.00789 -0.00763 1.90298 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.12519 -0.00084 0.00000 -0.00552 -0.00532 -3.13050 D3 3.12519 0.00084 0.00000 0.00553 0.00532 3.13051 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 1.00381 0.00087 0.00000 0.00806 0.00814 1.01195 D6 3.13984 0.00112 0.00000 0.01273 0.01262 -3.13073 D7 -1.03106 0.00087 0.00000 0.00292 0.00269 -1.02837 D8 -2.12263 0.00019 0.00000 0.00354 0.00364 -2.11900 D9 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D10 2.12568 0.00019 0.00000 -0.00159 -0.00181 2.12387 D11 -1.00380 -0.00087 0.00000 -0.00806 -0.00815 -1.01195 D12 -3.13983 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D13 1.03107 -0.00087 0.00000 -0.00294 -0.00270 1.02837 D14 2.12263 -0.00019 0.00000 -0.00353 -0.00364 2.11899 D15 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D16 -2.12568 -0.00019 0.00000 0.00160 0.00182 -2.12387 D17 0.95496 0.00015 0.00000 0.00565 0.00579 0.96075 D18 3.08423 0.00087 0.00000 0.01406 0.01410 3.09833 D19 -1.16878 0.00020 0.00000 0.00844 0.00845 -1.16033 D20 3.11773 -0.00019 0.00000 0.00009 0.00024 3.11797 D21 -1.03619 0.00053 0.00000 0.00850 0.00855 -1.02764 D22 0.99399 -0.00015 0.00000 0.00288 0.00290 0.99689 D23 -1.03879 -0.00120 0.00000 -0.01519 -0.01512 -1.05391 D24 1.09047 -0.00047 0.00000 -0.00678 -0.00680 1.08367 D25 3.12065 -0.00115 0.00000 -0.01240 -0.01245 3.10820 D26 -0.97657 0.00051 0.00000 0.00047 0.00032 -0.97624 D27 -3.00650 0.00027 0.00000 -0.01834 -0.01856 -3.02506 D28 1.25086 -0.00279 0.00000 -0.07066 -0.07017 1.18070 D29 1.03556 0.00223 0.00000 0.01941 0.01933 1.05489 D30 -0.99437 0.00199 0.00000 0.00061 0.00045 -0.99392 D31 -3.02019 -0.00107 0.00000 -0.05172 -0.05116 -3.07135 D32 -3.11894 0.00130 0.00000 0.01225 0.01217 -3.10677 D33 1.13431 0.00105 0.00000 -0.00655 -0.00671 1.12760 D34 -0.89151 -0.00201 0.00000 -0.05888 -0.05832 -0.94983 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.11179 0.00002 0.00000 0.00040 0.00032 2.11211 D37 -2.11320 0.00123 0.00000 0.01680 0.01683 -2.09637 D38 -2.11181 -0.00002 0.00000 -0.00039 -0.00031 -2.11212 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 2.05818 0.00121 0.00000 0.01640 0.01651 2.07470 D41 2.11319 -0.00123 0.00000 -0.01679 -0.01683 2.09636 D42 -2.05820 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D45 -3.11772 0.00019 0.00000 -0.00010 -0.00025 -3.11797 D46 1.03881 0.00120 0.00000 0.01518 0.01510 1.05391 D47 -3.08421 -0.00087 0.00000 -0.01407 -0.01410 -3.09832 D48 1.03620 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D49 -1.09046 0.00047 0.00000 0.00677 0.00680 -1.08366 D50 1.16879 -0.00020 0.00000 -0.00845 -0.00845 1.16034 D51 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D52 -3.12064 0.00115 0.00000 0.01239 0.01245 -3.10819 D53 0.97654 -0.00051 0.00000 -0.00047 -0.00032 0.97622 D54 3.00647 -0.00027 0.00000 0.01834 0.01856 3.02503 D55 -1.25089 0.00279 0.00000 0.07067 0.07017 -1.18073 D56 -1.03559 -0.00223 0.00000 -0.01941 -0.01933 -1.05492 D57 0.99434 -0.00199 0.00000 -0.00061 -0.00045 0.99389 D58 3.02016 0.00107 0.00000 0.05172 0.05116 3.07132 D59 3.11892 -0.00130 0.00000 -0.01225 -0.01217 3.10675 D60 -1.13434 -0.00105 0.00000 0.00655 0.00671 -1.12763 D61 0.89148 0.00201 0.00000 0.05888 0.05832 0.94980 D62 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D63 2.10091 0.00324 0.00000 0.04074 0.04057 2.14149 D64 -2.20448 0.00444 0.00000 0.07606 0.07573 -2.12876 D65 -2.10086 -0.00324 0.00000 -0.04075 -0.04058 -2.14144 D66 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D67 1.97783 0.00121 0.00000 0.03531 0.03514 2.01297 D68 2.20453 -0.00444 0.00000 -0.07606 -0.07573 2.12880 D69 -1.97776 -0.00121 0.00000 -0.03533 -0.03516 -2.01292 D70 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D71 -1.88068 -0.00143 0.00000 -0.01819 -0.01826 -1.89894 D72 0.19616 -0.00027 0.00000 -0.00338 -0.00324 0.19292 D73 2.29523 -0.00108 0.00000 -0.01875 -0.01959 2.27564 D74 1.88062 0.00143 0.00000 0.01821 0.01827 1.89890 D75 -0.19622 0.00027 0.00000 0.00339 0.00325 -0.19297 D76 -2.29529 0.00108 0.00000 0.01877 0.01961 -2.27569 D77 -2.33043 -0.00479 0.00000 -0.04384 -0.04428 -2.37470 D78 1.75054 0.00345 0.00000 0.02901 0.02913 1.77967 D79 -0.32246 -0.00047 0.00000 0.00157 0.00139 -0.32107 D80 2.33046 0.00479 0.00000 0.04383 0.04427 2.37473 D81 -1.75051 -0.00345 0.00000 -0.02902 -0.02914 -1.77965 D82 0.32248 0.00047 0.00000 -0.00157 -0.00139 0.32109 Item Value Threshold Converged? Maximum Force 0.013041 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134592 0.001800 NO RMS Displacement 0.023970 0.001200 NO Predicted change in Energy=-4.221377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021996 -0.668267 -0.665221 2 6 0 -2.021989 0.668324 -0.665180 3 6 0 -0.793821 1.291930 -0.025367 4 6 0 -0.697415 0.776644 1.434683 5 6 0 -0.697424 -0.776731 1.434637 6 6 0 -0.793837 -1.291927 -0.025445 7 1 0 -2.819085 -1.286816 -1.069298 8 1 0 -2.819071 1.286908 -1.069218 9 1 0 -0.819716 2.384883 -0.051215 10 1 0 0.207782 1.180633 1.900653 11 1 0 0.207772 -1.180757 1.900577 12 1 0 -0.819748 -2.384878 -0.051359 13 1 0 -1.545299 1.170880 2.004250 14 1 0 -1.545310 -1.170992 2.004183 15 6 0 0.431597 -0.774703 -0.821569 16 6 0 0.431599 0.774739 -0.821534 17 6 0 2.312495 -0.000004 0.310002 18 1 0 3.369575 -0.000006 0.030865 19 1 0 2.189756 -0.000013 1.400360 20 8 0 1.696136 -1.151126 -0.250809 21 8 0 1.696154 1.151132 -0.250795 22 1 0 0.413224 -1.189604 -1.833115 23 1 0 0.413200 1.189687 -1.833060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336591 0.000000 3 C 2.400041 1.518763 0.000000 4 C 2.872608 2.485086 1.551308 0.000000 5 C 2.485087 2.872610 2.533823 1.553375 0.000000 6 C 1.518762 2.400042 2.583856 2.533822 1.551309 7 H 1.086846 2.149709 3.441136 3.876761 3.321343 8 H 2.149710 1.086845 2.278440 3.321342 3.876762 9 H 3.338294 2.183801 1.093566 2.193007 3.495499 10 H 3.869631 3.437708 2.173741 1.095316 2.206319 11 H 3.437706 3.869630 3.290384 2.206318 1.095315 12 H 2.183799 3.338294 3.676991 3.495498 2.193008 13 H 3.276549 2.757834 2.167652 1.094868 2.199214 14 H 2.757839 3.276554 3.278688 2.199215 1.094868 15 C 2.460872 2.850766 2.531118 2.961759 2.522926 16 C 2.850759 2.460866 1.550169 2.522933 2.961766 17 C 4.492821 4.492815 3.380941 3.305699 3.305710 18 H 5.477238 5.477234 4.359601 4.371989 4.371996 19 H 4.738358 4.738346 3.550147 2.990005 2.990029 20 O 3.772186 4.160114 3.495601 3.505176 2.951275 21 O 4.160120 3.772188 2.504120 2.951313 3.505218 22 H 2.750648 3.278144 3.298926 3.972172 3.475946 23 H 3.278112 2.750620 2.176030 3.475947 3.972169 6 7 8 9 10 6 C 0.000000 7 H 2.278439 0.000000 8 H 3.441137 2.573724 0.000000 9 H 3.676991 4.302946 2.497859 0.000000 10 H 3.290387 4.906204 4.241847 2.513118 0.000000 11 H 2.173738 4.241847 4.906203 4.192733 2.361389 12 H 1.093566 2.497857 4.302946 4.769761 4.192736 13 H 3.278685 4.136363 3.328988 2.495037 1.756167 14 H 2.167655 3.328994 4.136367 4.170779 2.934994 15 C 1.550169 3.300086 3.857255 3.484568 3.359155 16 C 2.531118 3.857246 3.300079 2.179850 2.761366 17 C 3.380960 5.467309 5.467299 3.953342 2.890309 18 H 4.359613 6.416054 6.416048 4.821264 3.858361 19 H 3.550182 5.730931 5.730910 4.105085 2.360601 20 O 2.504112 4.590812 5.196238 4.344273 3.504437 21 O 3.495622 5.196241 4.590807 2.809195 2.616266 22 H 2.176037 3.322753 4.142991 4.179983 4.427330 23 H 3.298912 4.142954 3.322723 2.474580 3.739370 11 12 13 14 15 11 H 0.000000 12 H 2.513117 0.000000 13 H 2.934996 4.170776 0.000000 14 H 1.756168 2.495038 2.341873 0.000000 15 C 2.761350 2.179851 3.959629 3.471323 0.000000 16 C 3.359159 3.484568 3.471327 3.959636 1.549441 17 C 2.890323 3.953372 4.373102 4.373114 2.327743 18 H 3.858367 4.821286 5.424132 5.424139 3.155711 19 H 2.360643 4.105142 3.960594 3.960621 2.937386 20 O 2.616212 2.809198 4.580819 3.948716 1.437539 21 O 3.504481 4.344295 3.948751 4.580860 2.373547 22 H 3.739351 2.474581 4.912541 4.308255 1.093483 23 H 4.427329 4.179968 4.308250 4.912535 2.209588 16 17 18 19 20 16 C 0.000000 17 C 2.327739 0.000000 18 H 3.155711 1.093314 0.000000 19 H 2.937375 1.097245 1.807620 0.000000 20 O 2.373549 1.421087 2.050564 2.072458 0.000000 21 O 1.437538 1.421085 2.050558 2.072460 2.302257 22 H 2.209587 3.100860 3.691825 3.876410 2.037409 23 H 1.093483 3.100870 3.691847 3.876408 3.103038 21 22 23 21 O 0.000000 22 H 3.103013 0.000000 23 H 2.037405 2.379290 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 -2.027688 -0.668265 -0.668279 2 6 0 -2.027679 0.668327 -0.668239 3 6 0 -0.799510 1.291930 -0.028426 4 6 0 -0.703105 0.776645 1.431624 5 6 0 -0.703116 -0.776730 1.431578 6 6 0 -0.799530 -1.291926 -0.028504 7 1 0 -2.824778 -1.286813 -1.072357 8 1 0 -2.824761 1.286911 -1.072276 9 1 0 -0.825404 2.384884 -0.054274 10 1 0 0.202093 1.180632 1.897594 11 1 0 0.202079 -1.180757 1.897518 12 1 0 -0.825442 -2.384877 -0.054418 13 1 0 -1.550988 1.170882 2.001191 14 1 0 -1.551003 -1.170990 2.001124 15 6 0 0.425905 -0.774703 -0.824628 16 6 0 0.425909 0.774738 -0.824593 17 6 0 2.306804 -0.000007 0.306943 18 1 0 3.363884 -0.000011 0.027806 19 1 0 2.184065 -0.000015 1.397301 20 8 0 1.690443 -1.151128 -0.253868 21 8 0 1.690465 1.151130 -0.253854 22 1 0 0.407531 -1.189604 -1.836174 23 1 0 0.407511 1.189686 -1.836119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131671 1.1749158 1.0760566 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 675.8542521582 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501362 A.U. after 11 cycles NFock= 11 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 0.002335243 -0.003877027 0.000505427 2 6 0.002335626 0.003877043 0.000506205 3 6 -0.000828796 0.000367846 -0.001054718 4 6 -0.000468053 0.000845139 0.001463443 5 6 -0.000468156 -0.000845208 0.001462866 6 6 -0.000828539 -0.000367588 -0.001054444 7 1 -0.000592951 0.000880979 -0.000152801 8 1 -0.000592971 -0.000880989 -0.000152974 9 1 0.000146295 0.000326908 0.000210821 10 1 0.000187477 -0.000446555 -0.000572726 11 1 0.000187577 0.000446492 -0.000572459 12 1 0.000146403 -0.000326933 0.000210854 13 1 -0.000096675 -0.000523341 0.000120891 14 1 -0.000096703 0.000523392 0.000120820 15 6 0.004580037 -0.002795517 0.001421592 16 6 0.004579626 0.002795520 0.001420903 17 6 -0.008444838 -0.000000460 -0.007952962 18 1 0.002138652 -0.000000307 0.001957382 19 1 0.001889016 -0.000000004 0.002514342 20 8 -0.002392723 0.005025893 0.000432979 21 8 -0.002393486 -0.005025033 0.000433686 22 1 -0.000661180 0.000472339 -0.000634499 23 1 -0.000660883 -0.000472590 -0.000634630 ------------------------------------------------------------------- Cartesian Forces: Max 0.008444838 RMS 0.002202809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116848 RMS 0.000931782 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6859D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33739 Eigenvalues --- 0.34360 0.35016 0.36137 0.36216 0.36267 Eigenvalues --- 0.39366 0.39475 0.51661 RFO step: Lambda=-5.94284534D-04 EMin= 3.65464007D-03 Quartic linear search produced a step of 0.10590. Iteration 1 RMS(Cart)= 0.00901535 RMS(Int)= 0.00009099 Iteration 2 RMS(Cart)= 0.00007513 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00109 0.00540 0.00430 2.53009 R2 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R3 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R4 2.87005 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R5 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R6 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R7 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R8 2.92939 -0.00015 -0.00072 -0.00011 -0.00082 2.92858 R9 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R10 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06766 R11 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R12 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R13 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R14 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R15 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R16 2.92939 -0.00015 -0.00072 -0.00011 -0.00082 2.92858 R17 2.92802 0.00059 -0.00161 0.00648 0.00487 2.93289 R18 2.71656 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 R19 2.06638 0.00042 -0.00267 0.00218 -0.00049 2.06589 R20 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 R21 2.06638 0.00042 -0.00267 0.00218 -0.00049 2.06589 R22 2.06606 0.00157 -0.00124 0.00549 0.00425 2.07031 R23 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R24 2.68547 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R25 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 A1 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A2 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A3 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A4 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A5 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A6 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A7 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A8 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A9 1.86074 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A10 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A11 1.90016 0.00006 -0.00076 -0.00002 -0.00078 1.89938 A12 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A13 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A14 1.90630 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A15 1.89851 0.00036 -0.00139 0.00605 0.00467 1.90318 A16 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A17 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A18 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A19 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A20 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A21 1.93916 -0.00030 0.00105 -0.00281 -0.00177 1.93739 A22 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A23 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90318 A24 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A25 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A26 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A27 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A28 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93467 A29 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A30 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A31 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A32 1.98680 -0.00029 0.00382 -0.00723 -0.00342 1.98338 A33 1.91262 0.00003 -0.00407 0.00249 -0.00174 1.91088 A34 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A35 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95348 A36 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A37 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A38 1.98681 -0.00029 0.00382 -0.00724 -0.00342 1.98339 A39 1.91261 0.00003 -0.00407 0.00250 -0.00173 1.91088 A40 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83310 A41 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95348 A42 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A43 1.94106 -0.00226 -0.00801 -0.02235 -0.03035 1.91072 A44 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A45 1.89503 0.00030 0.00229 0.00479 0.00694 1.90197 A46 1.92158 0.00034 0.00103 0.00509 0.00606 1.92764 A47 1.92159 0.00034 0.00102 0.00509 0.00606 1.92765 A48 1.88842 0.00108 0.00188 0.00324 0.00504 1.89346 A49 1.90298 -0.00004 -0.00081 -0.00126 -0.00204 1.90094 A50 1.90298 -0.00004 -0.00081 -0.00126 -0.00204 1.90094 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D3 3.13051 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D6 -3.13073 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D7 -1.02837 -0.00004 0.00028 -0.00063 -0.00038 -1.02875 D8 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D9 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D10 2.12387 0.00013 -0.00019 0.00559 0.00538 2.12925 D11 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00850 D12 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D13 1.02837 0.00004 -0.00029 0.00062 0.00038 1.02875 D14 2.11899 0.00011 -0.00038 -0.00189 -0.00230 2.11669 D15 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D16 -2.12387 -0.00013 0.00019 -0.00559 -0.00538 -2.12925 D17 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D18 3.09833 -0.00058 0.00149 -0.01287 -0.01137 3.08696 D19 -1.16033 -0.00019 0.00089 -0.00635 -0.00546 -1.16579 D20 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D21 -1.02764 -0.00018 0.00091 -0.00771 -0.00679 -1.03443 D22 0.99689 0.00022 0.00031 -0.00119 -0.00088 0.99600 D23 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D24 1.08367 0.00012 -0.00072 -0.00484 -0.00555 1.07812 D25 3.10820 0.00051 -0.00132 0.00168 0.00035 3.10855 D26 -0.97624 -0.00008 0.00003 0.00053 0.00054 -0.97570 D27 -3.02506 0.00057 -0.00197 0.00708 0.00510 -3.01996 D28 1.18070 -0.00014 -0.00743 -0.00051 -0.00788 1.17282 D29 1.05489 -0.00034 0.00205 -0.00363 -0.00159 1.05331 D30 -0.99392 0.00031 0.00005 0.00292 0.00297 -0.99095 D31 -3.07135 -0.00039 -0.00542 -0.00467 -0.01002 -3.08136 D32 -3.10677 -0.00023 0.00129 -0.00228 -0.00100 -3.10777 D33 1.12760 0.00042 -0.00071 0.00427 0.00355 1.13115 D34 -0.94983 -0.00028 -0.00618 -0.00332 -0.00943 -0.95926 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11211 -0.00036 0.00003 -0.00773 -0.00769 2.10442 D37 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D38 -2.11212 0.00036 -0.00003 0.00773 0.00770 -2.10442 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07470 0.00003 0.00175 0.00056 0.00232 2.07702 D41 2.09636 0.00033 -0.00178 0.00717 0.00538 2.10174 D42 -2.07471 -0.00003 -0.00175 -0.00056 -0.00231 -2.07702 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96075 0.00027 -0.00061 0.00469 0.00406 -0.95668 D45 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D46 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D47 -3.09832 0.00058 -0.00149 0.01286 0.01137 -3.08695 D48 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03443 D49 -1.08366 -0.00012 0.00072 0.00483 0.00555 -1.07811 D50 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D51 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D52 -3.10819 -0.00051 0.00132 -0.00168 -0.00036 -3.10855 D53 0.97622 0.00008 -0.00003 -0.00052 -0.00053 0.97569 D54 3.02503 -0.00057 0.00197 -0.00706 -0.00508 3.01995 D55 -1.18073 0.00014 0.00743 0.00052 0.00790 -1.17283 D56 -1.05492 0.00034 -0.00205 0.00364 0.00160 -1.05332 D57 0.99389 -0.00031 -0.00005 -0.00290 -0.00295 0.99094 D58 3.07132 0.00039 0.00542 0.00468 0.01003 3.08135 D59 3.10675 0.00023 -0.00129 0.00229 0.00101 3.10776 D60 -1.12763 -0.00042 0.00071 -0.00425 -0.00354 -1.13117 D61 0.94980 0.00028 0.00618 0.00333 0.00944 0.95925 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.14149 -0.00050 0.00430 -0.00921 -0.00493 2.13655 D64 -2.12876 -0.00009 0.00802 -0.00233 0.00565 -2.12311 D65 -2.14144 0.00050 -0.00430 0.00919 0.00491 -2.13653 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 2.01297 0.00042 0.00372 0.00687 0.01057 2.02354 D68 2.12880 0.00009 -0.00802 0.00231 -0.00567 2.12313 D69 -2.01292 -0.00042 -0.00372 -0.00689 -0.01059 -2.02351 D70 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.89894 0.00016 -0.00193 0.01027 0.00830 -1.89064 D72 0.19292 -0.00002 -0.00034 0.00660 0.00625 0.19917 D73 2.27564 -0.00018 -0.00207 0.00582 0.00363 2.27927 D74 1.89890 -0.00016 0.00194 -0.01025 -0.00828 1.89061 D75 -0.19297 0.00002 0.00034 -0.00658 -0.00623 -0.19920 D76 -2.27569 0.00018 0.00208 -0.00580 -0.00361 -2.27929 D77 -2.37470 -0.00137 -0.00469 -0.02229 -0.02707 -2.40178 D78 1.77967 0.00102 0.00308 -0.00095 0.00218 1.78185 D79 -0.32107 -0.00026 0.00015 -0.01219 -0.01209 -0.33316 D80 2.37473 0.00137 0.00469 0.02228 0.02706 2.40179 D81 -1.77965 -0.00102 -0.00309 0.00094 -0.00219 -1.78184 D82 0.32109 0.00026 -0.00015 0.01218 0.01208 0.33317 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059982 0.001800 NO RMS Displacement 0.009030 0.001200 NO Predicted change in Energy=-3.418208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014154 -0.669408 -0.666243 2 6 0 -2.014149 0.669460 -0.666203 3 6 0 -0.790759 1.294984 -0.026691 4 6 0 -0.691423 0.777368 1.434844 5 6 0 -0.691429 -0.777448 1.434799 6 6 0 -0.790770 -1.294979 -0.026766 7 1 0 -2.819452 -1.278553 -1.070053 8 1 0 -2.819442 1.278636 -1.069978 9 1 0 -0.816110 2.387515 -0.051601 10 1 0 0.218721 1.176767 1.892332 11 1 0 0.218713 -1.176881 1.892261 12 1 0 -0.816131 -2.387508 -0.051739 13 1 0 -1.535122 1.169525 2.010591 14 1 0 -1.535131 -1.169631 2.010525 15 6 0 0.431833 -0.775988 -0.825246 16 6 0 0.431836 0.776028 -0.825207 17 6 0 2.291641 -0.000009 0.310362 18 1 0 3.358822 -0.000010 0.062606 19 1 0 2.168798 -0.000030 1.404545 20 8 0 1.688911 -1.146734 -0.254053 21 8 0 1.688924 1.146740 -0.254015 22 1 0 0.405231 -1.184179 -1.839054 23 1 0 0.405222 1.184272 -1.838993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338868 0.000000 3 C 2.400949 1.515566 0.000000 4 C 2.873559 2.485085 1.553665 0.000000 5 C 2.485086 2.873559 2.537871 1.554816 0.000000 6 C 1.515565 2.400949 2.589963 2.537872 1.553666 7 H 1.087486 2.146244 3.439083 3.876831 3.324736 8 H 2.146244 1.087486 2.281287 3.324735 3.876832 9 H 3.340340 2.182830 1.093109 2.194912 3.498846 10 H 3.865281 3.433536 2.171560 1.094156 2.203785 11 H 3.433536 3.865280 3.288088 2.203784 1.094156 12 H 2.182829 3.340339 3.682664 3.498845 2.194912 13 H 3.282771 2.764916 2.172633 1.094121 2.198649 14 H 2.764918 3.282772 3.283088 2.198649 1.094121 15 C 2.453466 2.845600 2.534037 2.963549 2.523791 16 C 2.845597 2.453463 1.549736 2.523795 2.963552 17 C 4.465616 4.465613 3.360328 3.281379 3.281383 18 H 5.463349 5.463348 4.347873 4.346474 4.346476 19 H 4.715222 4.715216 3.533337 2.964140 2.964151 20 O 3.756386 4.145007 3.487469 3.495787 2.941872 21 O 4.145010 3.756387 2.494490 2.941892 3.495808 22 H 2.737499 3.265724 3.295649 3.970985 3.476522 23 H 3.265708 2.737484 2.174182 3.476522 3.970982 6 7 8 9 10 6 C 0.000000 7 H 2.281286 0.000000 8 H 3.439083 2.557188 0.000000 9 H 3.682664 4.300078 2.506001 0.000000 10 H 3.288090 4.902531 4.244536 2.513098 0.000000 11 H 2.171559 4.244536 4.902530 4.189794 2.353648 12 H 1.093109 2.506000 4.300078 4.775023 4.189796 13 H 3.283087 4.139197 3.339354 2.500623 1.757841 14 H 2.172634 3.339357 4.139198 4.174044 2.931817 15 C 1.549736 3.298993 3.853850 3.487640 3.353192 16 C 2.534037 3.853845 3.298989 2.180074 2.755182 17 C 3.360336 5.446420 5.446415 3.935658 2.860844 18 H 4.347878 6.410043 6.410040 4.810756 3.820070 19 H 3.533353 5.713221 5.713211 4.090282 2.329289 20 O 2.494485 4.583510 5.183956 4.336708 3.488135 21 O 3.487480 5.183957 4.583509 2.802800 2.601770 22 H 2.174185 3.316451 4.129824 4.176560 4.419513 23 H 3.295641 4.129805 3.316435 2.476735 3.735991 11 12 13 14 15 11 H 0.000000 12 H 2.513097 0.000000 13 H 2.931819 4.174043 0.000000 14 H 1.757842 2.500624 2.339156 0.000000 15 C 2.755173 2.180075 3.961806 3.473543 0.000000 16 C 3.353193 3.487641 3.473545 3.961808 1.552016 17 C 2.860850 3.935672 4.347725 4.347730 2.313144 18 H 3.820071 4.810764 5.395660 5.395663 3.155580 19 H 2.329308 4.090308 3.931180 3.931192 2.931062 20 O 2.601741 2.802800 4.570346 3.939960 1.429671 21 O 3.488156 4.336718 3.939979 4.570366 2.367164 22 H 3.735981 2.476736 4.911686 4.310971 1.093222 23 H 4.419512 4.176552 4.310969 4.911682 2.207036 16 17 18 19 20 16 C 0.000000 17 C 2.313143 0.000000 18 H 3.155581 1.095563 0.000000 19 H 2.931057 1.101057 1.793588 0.000000 20 O 2.367165 1.413091 2.050329 2.072720 0.000000 21 O 1.429671 1.413090 2.050327 2.072723 2.293474 22 H 2.207036 3.095286 3.707056 3.877281 2.039967 23 H 1.093222 3.095292 3.707068 3.877281 3.097335 21 22 23 21 O 0.000000 22 H 3.097321 0.000000 23 H 2.039965 2.368451 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 -2.020109 -0.669420 -0.665988 2 6 0 -2.020105 0.669448 -0.665969 3 6 0 -0.796064 1.294982 -0.027714 4 6 0 -0.695237 0.777389 1.433727 5 6 0 -0.695242 -0.777427 1.433706 6 6 0 -0.796073 -1.294980 -0.027749 7 1 0 -2.825817 -1.278572 -1.068967 8 1 0 -2.825809 1.278616 -1.068932 9 1 0 -0.821441 2.387513 -0.052615 10 1 0 0.215372 1.176797 1.890281 11 1 0 0.215367 -1.176851 1.890246 12 1 0 -0.821458 -2.387510 -0.052679 13 1 0 -1.538350 1.169554 2.010328 14 1 0 -1.538356 -1.169602 2.010298 15 6 0 0.425715 -0.776000 -0.827483 16 6 0 0.425717 0.776016 -0.827468 17 6 0 2.286680 -0.000003 0.306217 18 1 0 3.353607 -0.000006 0.057372 19 1 0 2.164952 -0.000006 1.400524 20 8 0 1.683375 -1.146737 -0.257566 21 8 0 1.683386 1.146737 -0.257564 22 1 0 0.398080 -1.184207 -1.841257 23 1 0 0.398068 1.184243 -1.841233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115758 1.1830416 1.0837482 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 677.1240922032 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000676 -0.000001 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850289 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027415 -0.001072810 0.000235395 2 6 -0.000027342 0.001072862 0.000235505 3 6 -0.001110763 -0.000596991 -0.000412617 4 6 -0.000144943 -0.000262720 -0.000115461 5 6 -0.000145056 0.000262765 -0.000115693 6 6 -0.001110755 0.000597174 -0.000412441 7 1 0.000189616 0.000435398 0.000045837 8 1 0.000189630 -0.000435411 0.000045825 9 1 0.000148625 0.000606321 0.000173040 10 1 0.000332493 0.000114475 0.000193543 11 1 0.000332484 -0.000114536 0.000193691 12 1 0.000148684 -0.000606349 0.000172988 13 1 -0.000318260 -0.000008126 0.000062619 14 1 -0.000318247 0.000008064 0.000062623 15 6 0.000804975 -0.001270237 0.000980420 16 6 0.000804956 0.001269903 0.000980092 17 6 0.000284705 -0.000000387 -0.000580616 18 1 0.000837282 -0.000000025 0.000006905 19 1 -0.000041793 0.000000181 0.000824770 20 8 -0.000553101 0.001259295 -0.000661778 21 8 -0.000553332 -0.001258779 -0.000661133 22 1 0.000138691 -0.000281934 -0.000626709 23 1 0.000138868 0.000281868 -0.000626806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270237 RMS 0.000562800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841465 RMS 0.000283062 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5538D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01280 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20800 0.23681 0.24185 Eigenvalues --- 0.25477 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32622 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34297 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38188 0.39346 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.65967661D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02747 -0.02747 Iteration 1 RMS(Cart)= 0.00484157 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00012 0.00129 0.00141 2.53150 R2 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R7 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R8 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R10 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R11 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R12 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R13 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R15 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R16 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R17 2.93289 0.00083 0.00013 0.00307 0.00320 2.93609 R18 2.70169 -0.00042 -0.00041 -0.00196 -0.00237 2.69932 R19 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R20 2.70169 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R21 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R22 2.07031 0.00081 0.00012 0.00258 0.00270 2.07301 R23 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R24 2.67035 -0.00015 -0.00042 -0.00141 -0.00182 2.66853 R25 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 A1 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A2 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A3 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A4 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A5 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A6 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A7 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A8 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A9 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A10 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A11 1.89938 0.00022 -0.00002 0.00141 0.00139 1.90077 A12 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A13 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A14 1.90170 0.00002 -0.00013 0.00079 0.00066 1.90236 A15 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A16 1.94448 -0.00007 -0.00011 0.00031 0.00019 1.94467 A17 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A18 1.86563 0.00006 0.00013 0.00104 0.00117 1.86680 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A21 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A22 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A23 1.90318 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A24 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A25 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A26 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A27 1.85583 0.00005 -0.00014 0.00009 -0.00005 1.85578 A28 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A29 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A30 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A31 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A32 1.98338 0.00070 -0.00009 0.00578 0.00569 1.98906 A33 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A34 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A35 1.95348 0.00017 -0.00018 -0.00120 -0.00138 1.95210 A36 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A38 1.98339 0.00070 -0.00009 0.00578 0.00568 1.98907 A39 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A40 1.83310 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A41 1.95348 0.00017 -0.00018 -0.00120 -0.00138 1.95210 A42 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A43 1.91072 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 A44 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A45 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A46 1.92764 0.00015 0.00017 0.00036 0.00052 1.92817 A47 1.92765 0.00015 0.00017 0.00035 0.00052 1.92817 A48 1.89346 -0.00082 0.00014 -0.00300 -0.00287 1.89060 A49 1.90094 0.00084 -0.00006 0.00366 0.00361 1.90455 A50 1.90094 0.00084 -0.00006 0.00366 0.00361 1.90455 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D3 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D6 -3.13133 -0.00011 -0.00002 -0.00118 -0.00119 -3.13253 D7 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D8 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D9 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02445 D10 2.12925 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D11 -1.00850 -0.00004 0.00009 -0.00053 -0.00043 -1.00893 D12 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D13 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D14 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D15 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02445 D16 -2.12925 0.00009 -0.00015 0.00150 0.00135 -2.12790 D17 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95699 D18 3.08696 0.00004 -0.00031 0.00152 0.00121 3.08817 D19 -1.16579 0.00009 -0.00015 0.00267 0.00252 -1.16327 D20 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D21 -1.03443 0.00001 -0.00019 0.00195 0.00176 -1.03267 D22 0.99600 0.00006 -0.00002 0.00310 0.00307 0.99908 D23 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D24 1.07812 0.00000 -0.00015 0.00158 0.00143 1.07954 D25 3.10855 0.00005 0.00001 0.00273 0.00274 3.11129 D26 -0.97570 0.00001 0.00001 0.00023 0.00024 -0.97546 D27 -3.01996 0.00018 0.00014 -0.00087 -0.00073 -3.02069 D28 1.17282 0.00005 -0.00022 -0.00216 -0.00238 1.17044 D29 1.05331 -0.00015 -0.00004 -0.00100 -0.00104 1.05226 D30 -0.99095 0.00002 0.00008 -0.00210 -0.00202 -0.99297 D31 -3.08136 -0.00012 -0.00028 -0.00339 -0.00367 -3.08503 D32 -3.10777 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D33 1.13115 0.00004 0.00010 -0.00317 -0.00308 1.12808 D34 -0.95926 -0.00009 -0.00026 -0.00447 -0.00472 -0.96398 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10442 0.00005 -0.00021 0.00143 0.00122 2.10564 D37 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09997 D38 -2.10442 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D41 2.10174 -0.00005 0.00015 -0.00192 -0.00177 2.09997 D42 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D45 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11933 D46 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D47 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08817 D48 1.03443 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D49 -1.07811 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D50 1.16580 -0.00009 0.00015 -0.00267 -0.00252 1.16327 D51 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D52 -3.10855 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D53 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D54 3.01995 -0.00018 -0.00014 0.00088 0.00074 3.02068 D55 -1.17283 -0.00005 0.00022 0.00217 0.00239 -1.17044 D56 -1.05332 0.00015 0.00004 0.00101 0.00105 -1.05227 D57 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99297 D58 3.08135 0.00012 0.00028 0.00340 0.00367 3.08502 D59 3.10776 0.00013 0.00003 0.00208 0.00211 3.10987 D60 -1.13117 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D61 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13655 0.00052 -0.00014 0.00559 0.00546 2.14201 D64 -2.12311 0.00013 0.00016 0.00224 0.00240 -2.12071 D65 -2.13653 -0.00052 0.00013 -0.00561 -0.00547 -2.14200 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.02354 -0.00039 0.00029 -0.00336 -0.00307 2.02048 D68 2.12313 -0.00013 -0.00016 -0.00226 -0.00241 2.12072 D69 -2.02351 0.00039 -0.00029 0.00334 0.00305 -2.02046 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.89064 0.00006 0.00023 -0.00252 -0.00230 -1.89293 D72 0.19917 0.00000 0.00017 -0.00103 -0.00086 0.19831 D73 2.27927 -0.00011 0.00010 -0.00399 -0.00389 2.27538 D74 1.89061 -0.00006 -0.00023 0.00254 0.00231 1.89292 D75 -0.19920 0.00000 -0.00017 0.00104 0.00087 -0.19832 D76 -2.27929 0.00011 -0.00010 0.00400 0.00391 -2.27539 D77 -2.40178 0.00004 -0.00074 -0.00056 -0.00130 -2.40308 D78 1.78185 -0.00010 0.00006 0.00107 0.00113 1.78299 D79 -0.33316 0.00016 -0.00033 0.00234 0.00200 -0.33116 D80 2.40179 -0.00004 0.00074 0.00055 0.00129 2.40308 D81 -1.78184 0.00009 -0.00006 -0.00108 -0.00114 -1.78298 D82 0.33317 -0.00016 0.00033 -0.00234 -0.00201 0.33116 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027652 0.001800 NO RMS Displacement 0.004838 0.001200 NO Predicted change in Energy=-3.137045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013484 -0.669782 -0.665829 2 6 0 -2.013480 0.669832 -0.665791 3 6 0 -0.791752 1.295688 -0.025035 4 6 0 -0.696676 0.777344 1.437008 5 6 0 -0.696681 -0.777422 1.436964 6 6 0 -0.791761 -1.295682 -0.025108 7 1 0 -2.819007 -1.276048 -1.072236 8 1 0 -2.818999 1.276127 -1.072164 9 1 0 -0.816062 2.389115 -0.048088 10 1 0 0.211892 1.177118 1.898431 11 1 0 0.211885 -1.177227 1.898363 12 1 0 -0.816079 -2.389108 -0.048223 13 1 0 -1.543827 1.167989 2.009300 14 1 0 -1.543835 -1.168093 2.009234 15 6 0 0.433273 -0.776834 -0.822972 16 6 0 0.433277 0.776876 -0.822930 17 6 0 2.299554 -0.000012 0.303791 18 1 0 3.367471 -0.000010 0.052911 19 1 0 2.183431 -0.000038 1.400316 20 8 0 1.692246 -1.144767 -0.257290 21 8 0 1.692255 1.144772 -0.257237 22 1 0 0.405469 -1.183991 -1.838226 23 1 0 0.405469 1.184088 -1.838162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339615 0.000000 3 C 2.401316 1.514887 0.000000 4 C 2.872295 2.483404 1.554120 0.000000 5 C 2.483404 2.872295 2.538555 1.554766 0.000000 6 C 1.514887 2.401316 2.591370 2.538555 1.554120 7 H 1.087011 2.144883 3.438055 3.875180 3.324001 8 H 2.144883 1.087011 2.281796 3.324001 3.875180 9 H 3.342495 2.184330 1.093940 2.194896 3.499512 10 H 3.865070 3.432907 2.172805 1.094635 2.204242 11 H 3.432907 3.865070 3.289689 2.204242 1.094635 12 H 2.184330 3.342495 3.684949 3.499512 2.194896 13 H 3.279374 2.761312 2.172658 1.094435 2.197692 14 H 2.761312 3.279374 3.282392 2.197691 1.094435 15 C 2.454134 2.846778 2.536284 2.966439 2.526679 16 C 2.846777 2.454133 1.551289 2.526680 2.966440 17 C 4.471136 4.471134 3.367957 3.296340 3.296342 18 H 5.469905 5.469904 4.357068 4.363175 4.363176 19 H 4.725633 4.725630 3.544325 2.983401 2.983406 20 O 3.758317 4.146329 3.489986 3.503156 2.951679 21 O 4.146331 3.758318 2.499397 2.951688 3.503165 22 H 2.736834 3.265361 3.296939 3.973502 3.479498 23 H 3.265354 2.736828 2.175597 3.479498 3.973501 6 7 8 9 10 6 C 0.000000 7 H 2.281796 0.000000 8 H 3.438055 2.552176 0.000000 9 H 3.684949 4.300476 2.509826 0.000000 10 H 3.289690 4.901963 4.245060 2.512879 0.000000 11 H 2.172804 4.245060 4.901963 4.190960 2.354345 12 H 1.093940 2.509826 4.300476 4.778223 4.190961 13 H 3.282392 4.134643 3.336641 2.500727 1.759241 14 H 2.172658 3.336642 4.134643 4.173243 2.931701 15 C 1.551289 3.299799 3.854091 3.490632 3.357524 16 C 2.536284 3.854089 3.299798 2.181867 2.759531 17 C 3.367961 5.451733 5.451731 3.941930 2.878687 18 H 4.357070 6.416132 6.416130 4.818721 3.840475 19 H 3.544332 5.724168 5.724164 4.099132 2.349633 20 O 2.499394 4.586150 5.184214 4.338628 3.497102 21 O 3.489991 5.184215 4.586150 2.807808 2.615229 22 H 2.175599 3.315489 4.127496 4.178973 4.424354 23 H 3.296936 4.127489 3.315481 2.479636 3.741610 11 12 13 14 15 11 H 0.000000 12 H 2.512879 0.000000 13 H 2.931702 4.173243 0.000000 14 H 1.759241 2.500727 2.336082 0.000000 15 C 2.759527 2.181867 3.963966 3.476123 0.000000 16 C 3.357524 3.490632 3.476124 3.963966 1.553710 17 C 2.878690 3.941936 4.364008 4.364010 2.314314 18 H 3.840476 4.818724 5.414105 5.414106 3.159137 19 H 2.349642 4.099143 3.953176 3.953181 2.934190 20 O 2.615217 2.807808 4.578039 3.950936 1.428420 21 O 3.497112 4.338633 3.950944 4.578047 2.365937 22 H 3.741607 2.479637 4.912741 4.313119 1.094208 23 H 4.424354 4.178970 4.313117 4.912739 2.208302 16 17 18 19 20 16 C 0.000000 17 C 2.314314 0.000000 18 H 3.159137 1.096990 0.000000 19 H 2.934187 1.102656 1.793725 0.000000 20 O 2.365938 1.412126 2.052577 2.073481 0.000000 21 O 1.428419 1.412125 2.052576 2.073482 2.289539 22 H 2.208302 3.094770 3.708324 3.879568 2.038797 23 H 1.094208 3.094772 3.708329 3.879567 3.094918 21 22 23 21 O 0.000000 22 H 3.094912 0.000000 23 H 2.038795 2.368079 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 -2.017706 -0.669801 -0.672289 2 6 0 -2.017704 0.669813 -0.672281 3 6 0 -0.797511 1.295686 -0.028624 4 6 0 -0.705924 0.777375 1.433653 5 6 0 -0.705926 -0.777391 1.433644 6 6 0 -0.797514 -1.295685 -0.028639 7 1 0 -2.822256 -1.276078 -1.080605 8 1 0 -2.822252 1.276097 -1.080590 9 1 0 -0.821768 2.389112 -0.051760 10 1 0 0.201539 1.177161 1.897234 11 1 0 0.201537 -1.177184 1.897220 12 1 0 -0.821775 -2.389111 -0.051787 13 1 0 -1.554440 1.168031 2.003912 14 1 0 -1.554443 -1.168051 2.003899 15 6 0 0.429419 -0.776851 -0.823588 16 6 0 0.429420 0.776858 -0.823581 17 6 0 2.293004 -0.000001 0.307610 18 1 0 3.361517 -0.000003 0.059280 19 1 0 2.174263 -0.000003 1.403854 20 8 0 1.687039 -1.144770 -0.254894 21 8 0 1.687044 1.144769 -0.254893 22 1 0 0.404040 -1.184031 -1.838897 23 1 0 0.404036 1.184047 -1.838886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116189 1.1797065 1.0812222 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 676.7341548789 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 0.001527 -0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876138 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076267 0.000008040 0.000005468 2 6 0.000076264 -0.000007992 0.000005494 3 6 -0.000165285 -0.000129635 -0.000055766 4 6 0.000081455 -0.000175306 -0.000142971 5 6 0.000081396 0.000175325 -0.000143105 6 6 -0.000165306 0.000129724 -0.000055655 7 1 0.000061211 0.000054518 0.000022173 8 1 0.000061211 -0.000054518 0.000022193 9 1 0.000028010 0.000069394 0.000038413 10 1 0.000135945 0.000009881 0.000080029 11 1 0.000135936 -0.000009905 0.000080107 12 1 0.000028038 -0.000069406 0.000038381 13 1 -0.000028239 0.000072404 0.000014772 14 1 -0.000028228 -0.000072452 0.000014789 15 6 0.000171829 -0.000357414 0.000058951 16 6 0.000171788 0.000357322 0.000058734 17 6 0.000053447 -0.000000223 0.000599623 18 1 -0.000117688 -0.000000057 -0.000266724 19 1 -0.000147906 0.000000066 0.000008841 20 8 -0.000254536 -0.000254982 -0.000147806 21 8 -0.000254755 0.000255290 -0.000147519 22 1 -0.000000459 -0.000110157 -0.000044176 23 1 -0.000000395 0.000110084 -0.000044246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599623 RMS 0.000144233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329575 RMS 0.000089305 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.58D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6549D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08133 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10291 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23986 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28343 Eigenvalues --- 0.30261 0.32559 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36092 0.36216 0.36236 Eigenvalues --- 0.38316 0.39348 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83349738D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84468 0.16802 -0.01271 Iteration 1 RMS(Cart)= 0.00206586 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R7 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R10 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R11 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R12 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R16 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R17 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93782 R18 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R19 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R20 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R21 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R22 2.07301 -0.00005 -0.00037 0.00035 -0.00001 2.07300 R23 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R24 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R25 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A7 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A9 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.90077 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A15 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A16 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A17 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A18 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A21 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A22 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A23 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A25 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A26 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A27 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A28 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89966 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A32 1.98906 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A33 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A34 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A35 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A36 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A39 1.90995 0.00006 0.00012 0.00025 0.00038 1.91032 A40 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A41 1.95210 0.00000 0.00013 0.00084 0.00097 1.95306 A42 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A43 1.90704 0.00022 0.00018 0.00150 0.00168 1.90873 A44 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A45 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A46 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A47 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A48 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89053 A49 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A50 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D6 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D7 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D8 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D9 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D10 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D11 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D12 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D13 1.02908 -0.00001 -0.00005 0.00000 -0.00005 1.02903 D14 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D15 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D16 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D17 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D18 3.08817 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D19 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D20 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D21 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03274 D22 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D23 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D24 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07839 D25 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D26 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D27 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D28 1.17044 0.00006 0.00027 0.00127 0.00154 1.17197 D29 1.05226 0.00005 0.00014 0.00058 0.00072 1.05298 D30 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99111 D31 -3.08503 0.00008 0.00044 0.00156 0.00200 -3.08303 D32 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D33 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D34 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D37 -2.09997 0.00004 -0.00034 0.00045 0.00011 -2.09987 D38 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D41 2.09997 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D42 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D45 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D46 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D47 -3.08817 0.00005 0.00033 0.00053 0.00087 -3.08730 D48 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D49 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D50 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D51 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D52 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D53 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D54 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D55 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D56 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D57 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D58 3.08502 -0.00008 -0.00044 -0.00155 -0.00200 3.08303 D59 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D60 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D61 0.96398 0.00000 -0.00061 -0.00014 -0.00076 0.96322 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.14201 -0.00017 -0.00091 -0.00078 -0.00169 2.14032 D64 -2.12071 -0.00006 -0.00030 -0.00063 -0.00094 -2.12164 D65 -2.14200 0.00017 0.00091 0.00077 0.00168 -2.14031 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02048 0.00011 0.00061 0.00014 0.00075 2.02123 D68 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D69 -2.02046 -0.00011 -0.00061 -0.00015 -0.00076 -2.02122 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89293 0.00010 0.00046 0.00200 0.00247 -1.89047 D72 0.19831 0.00003 0.00021 0.00114 0.00136 0.19967 D73 2.27538 0.00010 0.00065 0.00189 0.00254 2.27791 D74 1.89292 -0.00010 -0.00046 -0.00200 -0.00246 1.89046 D75 -0.19832 -0.00003 -0.00021 -0.00114 -0.00135 -0.19967 D76 -2.27539 -0.00010 -0.00065 -0.00188 -0.00253 -2.27792 D77 -2.40308 0.00011 -0.00014 -0.00003 -0.00017 -2.40325 D78 1.78299 -0.00003 -0.00015 -0.00156 -0.00171 1.78128 D79 -0.33116 -0.00008 -0.00046 -0.00185 -0.00232 -0.33348 D80 2.40308 -0.00012 0.00014 0.00002 0.00017 2.40325 D81 -1.78298 0.00003 0.00015 0.00156 0.00170 -1.78128 D82 0.33116 0.00008 0.00047 0.00185 0.00231 0.33348 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012604 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.894529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013864 -0.669736 -0.665625 2 6 0 -2.013860 0.669786 -0.665588 3 6 0 -0.791913 1.295716 -0.025830 4 6 0 -0.694312 0.777267 1.435948 5 6 0 -0.694317 -0.777343 1.435905 6 6 0 -0.791921 -1.295710 -0.025903 7 1 0 -2.819592 -1.275715 -1.071708 8 1 0 -2.819584 1.275792 -1.071637 9 1 0 -0.816088 2.389289 -0.048341 10 1 0 0.215314 1.176787 1.896058 11 1 0 0.215307 -1.176895 1.895992 12 1 0 -0.816103 -2.389282 -0.048475 13 1 0 -1.540476 1.168341 2.009578 14 1 0 -1.540483 -1.168444 2.009513 15 6 0 0.432901 -0.777292 -0.824100 16 6 0 0.432905 0.777336 -0.824058 17 6 0 2.296204 -0.000013 0.306699 18 1 0 3.364448 -0.000010 0.057247 19 1 0 2.176761 -0.000041 1.402957 20 8 0 1.690845 -1.144926 -0.256738 21 8 0 1.690853 1.144932 -0.256681 22 1 0 0.405776 -1.185491 -1.839127 23 1 0 0.405779 1.185590 -1.839063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483789 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437674 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.865373 3.433409 2.173087 1.094869 2.204041 11 H 3.433408 3.865372 3.289635 2.204041 1.094869 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.280143 2.762094 2.172431 1.094524 2.197902 14 H 2.762094 3.280143 3.282540 2.197902 1.094524 15 C 2.454249 2.847068 2.536684 2.965650 2.525518 16 C 2.847067 2.454248 1.551149 2.525519 2.965651 17 C 4.468851 4.468850 3.365406 3.289766 3.289767 18 H 5.467844 5.467843 4.354440 4.356434 4.356435 19 H 4.721108 4.721107 3.540261 2.974619 2.974622 20 O 3.757374 4.145501 3.489146 3.499856 2.947738 21 O 4.145501 3.757375 2.498031 2.947743 3.499861 22 H 2.738205 3.267091 3.298317 3.973504 3.478883 23 H 3.267087 2.738202 2.175869 3.478883 3.973504 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.289635 4.902352 4.245895 2.512895 0.000000 11 H 2.173086 4.245895 4.902352 4.190690 2.353682 12 H 1.094072 2.510181 4.300414 4.778572 4.190690 13 H 3.282540 4.135683 3.337896 2.500097 1.759476 14 H 2.172432 3.337896 4.135683 4.173366 2.931861 15 C 1.551149 3.299764 3.854230 3.491277 3.356342 16 C 2.536684 3.854229 3.299763 2.181768 2.757886 17 C 3.365408 5.449660 5.449658 3.939693 2.870719 18 H 4.354441 6.414384 6.414383 4.816304 3.831856 19 H 3.540265 5.719691 5.719688 4.095401 2.339946 20 O 2.498029 4.585338 5.183426 4.338067 3.493147 21 O 3.489149 5.183427 4.585338 2.806526 2.610080 22 H 2.175870 3.316636 4.129153 4.180780 4.423601 23 H 3.298315 4.129149 3.316632 2.479624 3.739984 11 12 13 14 15 11 H 0.000000 12 H 2.512895 0.000000 13 H 2.931861 4.173366 0.000000 14 H 1.759476 2.500097 2.336786 0.000000 15 C 2.757885 2.181769 3.963513 3.475141 0.000000 16 C 3.356343 3.491277 3.475141 3.963514 1.554628 17 C 2.870721 3.939697 4.357174 4.357176 2.314037 18 H 3.831858 4.816306 5.406933 5.406934 3.158308 19 H 2.339951 4.095408 3.943470 3.943473 2.933420 20 O 2.610073 2.806525 4.574804 3.946889 1.428103 21 O 3.493153 4.338069 3.946894 4.574809 2.366295 22 H 3.739982 2.479624 4.913345 4.312800 1.094369 23 H 4.423601 4.180778 4.312800 4.913344 2.209930 16 17 18 19 20 16 C 0.000000 17 C 2.314036 0.000000 18 H 3.158308 1.096983 0.000000 19 H 2.933419 1.102747 1.794864 0.000000 20 O 2.366296 1.412355 2.051918 2.073998 0.000000 21 O 1.428103 1.412354 2.051917 2.073998 2.289858 22 H 2.209930 3.095746 3.708819 3.879793 2.038873 23 H 1.094369 3.095747 3.708822 3.879793 3.096199 21 22 23 21 O 0.000000 22 H 3.096196 0.000000 23 H 2.038872 2.371081 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 -2.018641 -0.669757 -0.669545 2 6 0 -2.018640 0.669765 -0.669540 3 6 0 -0.797439 1.295714 -0.028378 4 6 0 -0.701537 0.777300 1.433526 5 6 0 -0.701538 -0.777310 1.433520 6 6 0 -0.797442 -1.295713 -0.028387 7 1 0 -2.823896 -1.275747 -1.076549 8 1 0 -2.823894 1.275759 -1.076540 9 1 0 -0.821590 2.389286 -0.050944 10 1 0 0.207554 1.176834 1.894682 11 1 0 0.207552 -1.176848 1.894674 12 1 0 -0.821595 -2.389285 -0.050961 13 1 0 -1.548367 1.168387 2.006162 14 1 0 -1.548369 -1.168399 2.006154 15 6 0 0.428306 -0.777312 -0.825173 16 6 0 0.428306 0.777316 -0.825169 17 6 0 2.290292 -0.000001 0.307771 18 1 0 3.358825 -0.000002 0.059561 19 1 0 2.169575 -0.000002 1.403891 20 8 0 1.685591 -1.144929 -0.256341 21 8 0 1.685594 1.144929 -0.256340 22 1 0 0.402362 -1.185536 -1.840221 23 1 0 0.402359 1.185545 -1.840215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115077 1.1809848 1.0821734 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 676.8649494421 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000589 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879984 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069649 -0.000046311 0.000038257 2 6 0.000069663 0.000046329 0.000038264 3 6 -0.000071579 -0.000032918 -0.000026956 4 6 -0.000002698 -0.000059606 0.000021939 5 6 -0.000002730 0.000059607 0.000021846 6 6 -0.000071579 0.000032964 -0.000026883 7 1 0.000000657 -0.000008603 -0.000004488 8 1 0.000000653 0.000008601 -0.000004482 9 1 0.000000225 -0.000013137 0.000003831 10 1 -0.000042929 0.000008703 -0.000009805 11 1 -0.000042923 -0.000008710 -0.000009765 12 1 0.000000230 0.000013133 0.000003813 13 1 0.000010233 0.000010797 0.000020241 14 1 0.000010237 -0.000010813 0.000020253 15 6 0.000053534 -0.000088827 -0.000018984 16 6 0.000053519 0.000088785 -0.000019076 17 6 0.000225273 -0.000000140 0.000206497 18 1 -0.000093571 -0.000000036 -0.000026239 19 1 -0.000059389 0.000000036 -0.000115440 20 8 -0.000072650 -0.000089117 -0.000084017 21 8 -0.000072775 0.000089315 -0.000083872 22 1 0.000019459 0.000013503 0.000027550 23 1 0.000019490 -0.000013552 0.000027517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225273 RMS 0.000057718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109113 RMS 0.000024738 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.89D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2865D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01259 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05829 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09291 0.10261 0.10338 Eigenvalues --- 0.11814 0.11993 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20660 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27741 0.27808 0.28798 Eigenvalues --- 0.29799 0.32401 0.32905 0.32935 0.32939 Eigenvalues --- 0.33153 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35315 0.36089 0.36216 0.36700 Eigenvalues --- 0.37066 0.39344 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99812358D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01567 -0.01578 -0.00771 0.00782 Iteration 1 RMS(Cart)= 0.00021609 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R10 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R11 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R12 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R17 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R18 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R19 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R20 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R21 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R22 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R23 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R24 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R25 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A8 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A15 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A16 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A17 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A21 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A22 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A23 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A26 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A32 1.98785 0.00001 0.00001 0.00011 0.00012 1.98796 A33 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A34 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A35 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A36 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A39 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A40 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A41 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A42 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A44 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A45 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A46 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A47 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A48 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A49 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90417 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90417 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D6 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D7 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D8 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D9 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D10 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D11 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D12 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D13 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D14 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D15 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D16 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D17 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D18 3.08730 0.00001 0.00008 0.00005 0.00012 3.08742 D19 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D20 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D21 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D22 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D23 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D24 1.07839 0.00001 0.00003 0.00007 0.00010 1.07848 D25 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D26 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D27 -3.01929 -0.00002 -0.00002 -0.00015 -0.00016 -3.01945 D28 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D29 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D30 -0.99111 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D31 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D32 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D33 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D34 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10575 D37 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D38 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D41 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D42 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07741 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D45 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D46 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D47 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08742 D48 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D49 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D50 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D51 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D52 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D53 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D54 3.01929 0.00002 0.00002 0.00015 0.00017 3.01945 D55 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D56 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D57 0.99111 0.00002 -0.00001 0.00012 0.00011 0.99122 D58 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D59 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D60 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D61 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.14032 0.00001 0.00001 0.00009 0.00010 2.14042 D64 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12172 D65 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14042 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D68 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D69 -2.02122 0.00001 0.00007 0.00010 0.00017 -2.02105 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89047 0.00001 -0.00003 0.00033 0.00030 -1.89016 D72 0.19967 0.00000 -0.00003 0.00028 0.00026 0.19992 D73 2.27791 0.00000 0.00001 0.00019 0.00021 2.27812 D74 1.89046 -0.00001 0.00003 -0.00033 -0.00030 1.89016 D75 -0.19967 0.00000 0.00003 -0.00028 -0.00025 -0.19993 D76 -2.27792 0.00000 -0.00001 -0.00019 -0.00020 -2.27812 D77 -2.40325 0.00002 0.00021 -0.00039 -0.00018 -2.40343 D78 1.78128 -0.00004 -0.00004 -0.00081 -0.00086 1.78042 D79 -0.33348 0.00000 0.00006 -0.00049 -0.00043 -0.33391 D80 2.40325 -0.00002 -0.00021 0.00039 0.00018 2.40343 D81 -1.78128 0.00004 0.00004 0.00081 0.00085 -1.78042 D82 0.33348 0.00000 -0.00006 0.00049 0.00043 0.33391 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.336815D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0945 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5546 -DE/DX = 0.0001 ! ! R18 R(15,20) 1.4281 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0944 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4281 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0944 -DE/DX = 0.0 ! ! R22 R(17,18) 1.097 -DE/DX = -0.0001 ! ! R23 R(17,19) 1.1027 -DE/DX = -0.0001 ! ! R24 R(17,20) 1.4124 -DE/DX = 0.0001 ! ! R25 R(17,21) 1.4124 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8866 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.065 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7394 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3533 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7443 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.8423 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.9316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.0098 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9788 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.4025 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9353 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.9576 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.4025 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9353 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0098 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.9788 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.9576 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.065 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7394 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.3534 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7443 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.8423 -DE/DX = 0.0 ! ! A30 A(12,6,15) 109.9316 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5241 -DE/DX = 0.0 ! ! A32 A(6,15,20) 113.8953 -DE/DX = 0.0 ! ! A33 A(6,15,22) 109.4536 -DE/DX = 0.0 ! ! A34 A(16,15,20) 104.9167 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.9023 -DE/DX = 0.0 ! ! A36 A(20,15,22) 107.1151 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5241 -DE/DX = 0.0 ! ! A38 A(3,16,21) 113.8954 -DE/DX = 0.0 ! ! A39 A(3,16,23) 109.4536 -DE/DX = 0.0 ! ! A40 A(15,16,21) 104.9167 -DE/DX = 0.0 ! ! A41 A(15,16,23) 111.9023 -DE/DX = 0.0 ! ! A42 A(21,16,23) 107.1151 -DE/DX = 0.0 ! ! A43 A(18,17,19) 109.3621 -DE/DX = 0.0001 ! ! A44 A(18,17,20) 109.067 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.0669 -DE/DX = 0.0 ! ! A46 A(19,17,20) 110.496 -DE/DX = 0.0 ! ! A47 A(19,17,21) 110.4961 -DE/DX = 0.0 ! ! A48 A(20,17,21) 108.3195 -DE/DX = 0.0 ! ! A49 A(15,20,17) 109.1083 -DE/DX = 0.0 ! ! A50 A(16,21,17) 109.1083 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.113 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.113 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7681 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5028 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -58.9591 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -121.3665 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 1.3626 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 121.9063 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7681 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.5028 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 58.9591 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 121.3665 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -1.3626 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -121.9063 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7942 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.8892 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -66.7063 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.733 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.1719 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 57.2326 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -60.3081 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 61.7869 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 178.1914 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -55.8747 -DE/DX = 0.0 ! ! D27 D(2,3,16,21) -172.9926 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 67.1492 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 60.3315 -DE/DX = 0.0 ! ! D30 D(4,3,16,21) -56.7864 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -176.6446 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) -178.2124 -DE/DX = 0.0 ! ! D33 D(9,3,16,21) 64.6697 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -55.1885 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.6507 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.3136 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.6507 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 119.0357 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.3136 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -119.0357 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7942 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.733 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) 60.3082 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.8892 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.1719 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) -61.7869 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 66.7063 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -57.2326 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) -178.1914 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) 55.8745 -DE/DX = 0.0 ! ! D54 D(1,6,15,20) 172.9924 -DE/DX = 0.0 ! ! D55 D(1,6,15,22) -67.1494 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) -60.3317 -DE/DX = 0.0 ! ! D57 D(5,6,15,20) 56.7862 -DE/DX = 0.0 ! ! D58 D(5,6,15,22) 176.6444 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) 178.2122 -DE/DX = 0.0 ! ! D60 D(12,6,15,20) -64.6699 -DE/DX = 0.0 ! ! D61 D(12,6,15,22) 55.1883 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0001 -DE/DX = 0.0 ! ! D63 D(6,15,16,21) 122.6313 -DE/DX = 0.0 ! ! D64 D(6,15,16,23) -121.5612 -DE/DX = 0.0 ! ! D65 D(20,15,16,3) -122.6309 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0002 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) 115.8077 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) 121.5616 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) -115.8073 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0002 -DE/DX = 0.0 ! ! D71 D(6,15,20,17) -108.3158 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 11.44 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) 130.5148 -DE/DX = 0.0 ! ! D74 D(3,16,21,17) 108.3155 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -11.4404 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) -130.5152 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -137.6959 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 102.0598 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -19.1067 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 137.6961 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -102.0596 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) 19.1069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013864 -0.669736 -0.665625 2 6 0 -2.013860 0.669786 -0.665588 3 6 0 -0.791913 1.295716 -0.025830 4 6 0 -0.694312 0.777267 1.435948 5 6 0 -0.694317 -0.777343 1.435905 6 6 0 -0.791921 -1.295710 -0.025903 7 1 0 -2.819592 -1.275715 -1.071708 8 1 0 -2.819584 1.275792 -1.071637 9 1 0 -0.816088 2.389289 -0.048341 10 1 0 0.215314 1.176787 1.896058 11 1 0 0.215307 -1.176895 1.895992 12 1 0 -0.816103 -2.389282 -0.048475 13 1 0 -1.540476 1.168341 2.009578 14 1 0 -1.540483 -1.168444 2.009513 15 6 0 0.432901 -0.777292 -0.824100 16 6 0 0.432905 0.777336 -0.824058 17 6 0 2.296204 -0.000013 0.306699 18 1 0 3.364448 -0.000010 0.057247 19 1 0 2.176761 -0.000041 1.402957 20 8 0 1.690845 -1.144926 -0.256738 21 8 0 1.690853 1.144932 -0.256681 22 1 0 0.405776 -1.185491 -1.839127 23 1 0 0.405779 1.185590 -1.839063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483789 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437674 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.865373 3.433409 2.173087 1.094869 2.204041 11 H 3.433408 3.865372 3.289635 2.204041 1.094869 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.280143 2.762094 2.172431 1.094524 2.197902 14 H 2.762094 3.280143 3.282540 2.197902 1.094524 15 C 2.454249 2.847068 2.536684 2.965650 2.525518 16 C 2.847067 2.454248 1.551149 2.525519 2.965651 17 C 4.468851 4.468850 3.365406 3.289766 3.289767 18 H 5.467844 5.467843 4.354440 4.356434 4.356435 19 H 4.721108 4.721107 3.540261 2.974619 2.974622 20 O 3.757374 4.145501 3.489146 3.499856 2.947738 21 O 4.145501 3.757375 2.498031 2.947743 3.499861 22 H 2.738205 3.267091 3.298317 3.973504 3.478883 23 H 3.267087 2.738202 2.175869 3.478883 3.973504 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.289635 4.902352 4.245895 2.512895 0.000000 11 H 2.173086 4.245895 4.902352 4.190690 2.353682 12 H 1.094072 2.510181 4.300414 4.778572 4.190690 13 H 3.282540 4.135683 3.337896 2.500097 1.759476 14 H 2.172432 3.337896 4.135683 4.173366 2.931861 15 C 1.551149 3.299764 3.854230 3.491277 3.356342 16 C 2.536684 3.854229 3.299763 2.181768 2.757886 17 C 3.365408 5.449660 5.449658 3.939693 2.870719 18 H 4.354441 6.414384 6.414383 4.816304 3.831856 19 H 3.540265 5.719691 5.719688 4.095401 2.339946 20 O 2.498029 4.585338 5.183426 4.338067 3.493147 21 O 3.489149 5.183427 4.585338 2.806526 2.610080 22 H 2.175870 3.316636 4.129153 4.180780 4.423601 23 H 3.298315 4.129149 3.316632 2.479624 3.739984 11 12 13 14 15 11 H 0.000000 12 H 2.512895 0.000000 13 H 2.931861 4.173366 0.000000 14 H 1.759476 2.500097 2.336786 0.000000 15 C 2.757885 2.181769 3.963513 3.475141 0.000000 16 C 3.356343 3.491277 3.475141 3.963514 1.554628 17 C 2.870721 3.939697 4.357174 4.357176 2.314037 18 H 3.831858 4.816306 5.406933 5.406934 3.158308 19 H 2.339951 4.095408 3.943470 3.943473 2.933420 20 O 2.610073 2.806525 4.574804 3.946889 1.428103 21 O 3.493153 4.338069 3.946894 4.574809 2.366295 22 H 3.739982 2.479624 4.913345 4.312800 1.094369 23 H 4.423601 4.180778 4.312800 4.913344 2.209930 16 17 18 19 20 16 C 0.000000 17 C 2.314036 0.000000 18 H 3.158308 1.096983 0.000000 19 H 2.933419 1.102747 1.794864 0.000000 20 O 2.366296 1.412355 2.051918 2.073998 0.000000 21 O 1.428103 1.412354 2.051917 2.073998 2.289858 22 H 2.209930 3.095746 3.708819 3.879793 2.038873 23 H 1.094369 3.095747 3.708822 3.879793 3.096199 21 22 23 21 O 0.000000 22 H 3.096196 0.000000 23 H 2.038872 2.371081 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 -2.018641 -0.669757 -0.669545 2 6 0 -2.018640 0.669765 -0.669540 3 6 0 -0.797439 1.295714 -0.028378 4 6 0 -0.701537 0.777300 1.433526 5 6 0 -0.701538 -0.777310 1.433520 6 6 0 -0.797442 -1.295713 -0.028387 7 1 0 -2.823896 -1.275747 -1.076549 8 1 0 -2.823894 1.275759 -1.076540 9 1 0 -0.821590 2.389286 -0.050944 10 1 0 0.207554 1.176834 1.894682 11 1 0 0.207552 -1.176848 1.894674 12 1 0 -0.821595 -2.389285 -0.050961 13 1 0 -1.548367 1.168387 2.006162 14 1 0 -1.548369 -1.168399 2.006154 15 6 0 0.428306 -0.777312 -0.825173 16 6 0 0.428306 0.777316 -0.825169 17 6 0 2.290292 -0.000001 0.307771 18 1 0 3.358825 -0.000002 0.059561 19 1 0 2.169575 -0.000002 1.403891 20 8 0 1.685591 -1.144929 -0.256341 21 8 0 1.685594 1.144929 -0.256340 22 1 0 0.402362 -1.185536 -1.840221 23 1 0 0.402359 1.185545 -1.840215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115077 1.1809848 1.0821734 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 7 3PX 0.00059 -0.00026 0.00033 0.00023 0.00018 8 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 22 3PX -0.00059 -0.00024 0.00033 0.00023 -0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S 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2PZ 0.68573 81 3S 0.59377 82 3PX 0.22731 83 3PY 0.29307 84 3PZ 0.23822 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00444 88 4XY 0.00600 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53036 92 2S 0.33891 93 8 H 1S 0.53036 94 2S 0.33891 95 9 H 1S 0.53498 96 2S 0.33522 97 10 H 1S 0.53027 98 2S 0.31902 99 11 H 1S 0.53027 100 2S 0.31902 101 12 H 1S 0.53498 102 2S 0.33522 103 13 H 1S 0.53167 104 2S 0.32674 105 14 H 1S 0.53167 106 2S 0.32674 107 15 C 1S 1.99264 108 2S 0.69815 109 2PX 0.60438 110 2PY 0.70706 111 2PZ 0.71233 112 3S 0.48228 113 3PX 0.13475 114 3PY 0.23681 115 3PZ 0.25907 116 4XX 0.00560 117 4YY -0.00070 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00797 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13474 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99196 138 2S 0.70804 139 2PX 0.72340 140 2PY 0.54088 141 2PZ 0.72453 142 3S 0.44539 143 3PX 0.23825 144 3PY 0.10383 145 3PZ 0.23919 146 4XX 0.01351 147 4YY 0.00486 148 4ZZ 0.01365 149 4XY 0.01898 150 4XZ 0.00674 151 4YZ 0.02047 152 18 H 1S 0.54159 153 2S 0.31470 154 19 H 1S 0.54351 155 2S 0.33701 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89246 159 2PY 0.95956 160 2PZ 1.06569 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 O 1S 1.99233 172 2S 0.89296 173 2PX 0.89246 174 2PY 0.95956 175 2PZ 1.06569 176 3S 1.01998 177 3PX 0.48929 178 3PY 0.56353 179 3PZ 0.62281 180 4XX 0.00515 181 4YY -0.00267 182 4ZZ -0.00986 183 4XY 0.00757 184 4XZ 0.00338 185 4YZ 0.00547 186 22 H 1S 0.53953 187 2S 0.31925 188 23 H 1S 0.53953 189 2S 0.31925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654521 -0.051474 -0.033367 -0.025714 0.345816 2 C 0.654521 4.978398 0.345815 -0.025714 -0.033367 -0.051474 3 C -0.051474 0.345815 5.070549 0.345633 -0.039855 0.009581 4 C -0.033367 -0.025714 0.345633 5.086298 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039855 0.357692 5.086299 0.345633 6 C 0.345816 -0.051474 0.009581 -0.039856 0.345633 5.070549 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 11 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 14 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 15 C -0.033692 -0.017402 -0.048202 -0.024580 -0.025786 0.347115 16 C -0.017402 -0.033692 0.347115 -0.025785 -0.024580 -0.048202 17 C -0.000127 -0.000127 0.001076 0.000601 0.000601 0.001076 18 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 19 H -0.000110 -0.000110 0.002675 -0.001133 -0.001133 0.002675 20 O 0.002474 0.000846 -0.001098 0.000883 -0.001633 -0.045175 21 O 0.000846 0.002474 -0.045175 -0.001633 0.000883 -0.001098 22 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063393 23 H 0.001584 0.002431 -0.063393 0.006121 0.000110 0.003266 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.000880 0.005132 -0.035311 2 C -0.047069 0.366283 -0.035311 0.005132 0.000880 0.006776 3 C 0.005506 -0.041981 0.370090 -0.033509 0.001503 -0.000011 4 C -0.000176 0.003483 -0.040577 0.362107 -0.032808 0.005162 5 C 0.003483 -0.000176 0.005162 -0.032808 0.362107 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001503 -0.033509 0.370090 7 H 0.592959 -0.006582 -0.000131 0.000019 -0.000181 -0.005881 8 H -0.006582 0.592959 -0.005881 -0.000181 0.000019 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.001201 -0.000134 0.000000 10 H 0.000019 -0.000181 -0.001201 0.587263 -0.009996 -0.000134 11 H -0.000181 0.000019 -0.000134 -0.009996 0.587263 -0.001201 12 H -0.005881 -0.000131 0.000000 -0.000134 -0.001201 0.610101 13 H -0.000003 0.000493 -0.002393 -0.035696 0.004162 -0.000145 14 H 0.000493 -0.000003 -0.000145 0.004162 -0.035696 -0.002393 15 C 0.002220 0.000008 0.005517 0.002526 -0.009894 -0.036973 16 C 0.000008 0.002220 -0.036973 -0.009894 0.002526 0.005517 17 C 0.000001 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 18 H 0.000000 0.000000 -0.000002 0.000119 0.000119 -0.000002 19 H 0.000000 0.000000 0.000073 0.000190 0.000190 0.000073 20 O -0.000051 0.000003 -0.000074 -0.000389 0.009462 0.000839 21 O 0.000003 -0.000051 0.000839 0.009462 -0.000389 -0.000074 22 H 0.000333 0.000010 -0.000168 -0.000040 0.000255 -0.004994 23 H 0.000010 0.000333 -0.004994 0.000255 -0.000040 -0.000168 13 14 15 16 17 18 1 C 0.002125 -0.004798 -0.033692 -0.017402 -0.000127 0.000015 2 C -0.004798 0.002125 -0.017402 -0.033692 -0.000127 0.000015 3 C -0.030500 0.001613 -0.048202 0.347115 0.001076 -0.000426 4 C 0.368588 -0.030335 -0.024580 -0.025785 0.000601 0.000148 5 C -0.030335 0.368588 -0.025786 -0.024580 0.000601 0.000148 6 C 0.001613 -0.030500 0.347115 -0.048202 0.001076 -0.000426 7 H -0.000003 0.000493 0.002220 0.000008 0.000001 0.000000 8 H 0.000493 -0.000003 0.000008 0.002220 0.000001 0.000000 9 H -0.002393 -0.000145 0.005517 -0.036973 -0.000360 -0.000002 10 H -0.035696 0.004162 0.002526 -0.009894 -0.000480 0.000119 11 H 0.004162 -0.035696 -0.009894 0.002526 -0.000480 0.000119 12 H -0.000145 -0.002393 -0.036973 0.005517 -0.000360 -0.000002 13 H 0.591210 -0.010652 0.000201 0.004510 0.000015 -0.000002 14 H -0.010652 0.591210 0.004510 0.000201 0.000015 -0.000002 15 C 0.000201 0.004510 4.895964 0.330847 -0.057771 0.002830 16 C 0.004510 0.000201 0.330847 4.895963 -0.057771 0.002830 17 C 0.000015 0.000015 -0.057771 -0.057771 4.641963 0.373223 18 H -0.000002 -0.000002 0.002830 0.002830 0.373223 0.617883 19 H 0.000022 0.000022 0.002012 0.002012 0.352788 -0.073481 20 O -0.000019 0.000158 0.227049 -0.032038 0.264208 -0.033599 21 O 0.000158 -0.000019 -0.032038 0.227049 0.264208 -0.033599 22 H 0.000008 -0.000159 0.375349 -0.036497 0.005694 0.000248 23 H -0.000159 0.000008 -0.036497 0.375349 0.005694 0.000248 19 20 21 22 23 1 C -0.000110 0.002474 0.000846 0.002431 0.001584 2 C -0.000110 0.000846 0.002474 0.001584 0.002431 3 C 0.002675 -0.001098 -0.045175 0.003266 -0.063393 4 C -0.001133 0.000883 -0.001633 0.000110 0.006121 5 C -0.001133 -0.001633 0.000883 0.006121 0.000110 6 C 0.002675 -0.045175 -0.001098 -0.063393 0.003266 7 H 0.000000 -0.000051 0.000003 0.000333 0.000010 8 H 0.000000 0.000003 -0.000051 0.000010 0.000333 9 H 0.000073 -0.000074 0.000839 -0.000168 -0.004994 10 H 0.000190 -0.000389 0.009462 -0.000040 0.000255 11 H 0.000190 0.009462 -0.000389 0.000255 -0.000040 12 H 0.000073 0.000839 -0.000074 -0.004994 -0.000168 13 H 0.000022 -0.000019 0.000158 0.000008 -0.000159 14 H 0.000022 0.000158 -0.000019 -0.000159 0.000008 15 C 0.002012 0.227049 -0.032038 0.375349 -0.036497 16 C 0.002012 -0.032038 0.227049 -0.036497 0.375349 17 C 0.352788 0.264208 0.264208 0.005694 0.005694 18 H -0.073481 -0.033599 -0.033599 0.000248 0.000248 19 H 0.701783 -0.053406 -0.053406 -0.000608 -0.000608 20 O -0.053406 8.257475 -0.048509 -0.042461 0.002697 21 O -0.053406 -0.048509 8.257474 0.002697 -0.042461 22 H -0.000608 -0.042461 0.002697 0.615008 -0.006017 23 H -0.000608 0.002697 -0.042461 -0.006017 0.615007 Mulliken charges: 1 1 C -0.118214 2 C -0.118215 3 C -0.148796 4 C -0.280859 5 C -0.280859 6 C -0.148796 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150711 11 H 0.150711 12 H 0.129801 13 H 0.141596 14 H 0.141596 15 C 0.126688 16 C 0.126688 17 C 0.206313 18 H 0.143712 19 H 0.119481 20 O -0.507639 21 O -0.507639 22 H 0.141226 23 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.267914 16 C 0.267914 17 C 0.469506 20 O -0.507639 21 O -0.507639 Electronic spatial extent (au): = 1323.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0000 ZZZ= -2.8513 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5952 XZZ= 5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6964 YYYY= -446.1377 ZZZZ= -383.2134 XXXY= -0.0001 XXXZ= 18.3473 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7474 ZZZY= 0.0000 XXYY= -234.1628 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768649494421D+02 E-N=-2.518922110541D+03 KE= 4.960157353425D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184479 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586278 16 O -0.749562 1.504885 17 O -0.741182 1.507969 18 O -0.641570 1.710404 19 O -0.618470 1.581052 20 O -0.592237 1.505139 21 O -0.587799 1.480916 22 O -0.527941 1.019403 23 O -0.509547 1.090732 24 O -0.497701 1.537374 25 O -0.485261 1.473045 26 O -0.448349 1.147947 27 O -0.437962 1.530535 28 O -0.433313 1.390912 29 O -0.405296 1.380797 30 O -0.405045 1.341060 31 O -0.394954 1.177191 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.596001 35 O -0.335970 2.232241 36 O -0.323676 1.652783 37 O -0.307107 1.458564 38 O -0.299961 1.564032 39 O -0.262196 2.081989 40 O -0.261262 1.597140 41 O -0.237735 1.751463 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057257 45 V 0.109084 0.991359 46 V 0.130885 1.874990 47 V 0.135916 1.155927 48 V 0.140622 1.546422 49 V 0.144994 1.066032 50 V 0.154700 1.194923 51 V 0.171914 1.351367 52 V 0.173280 1.563188 53 V 0.176102 1.276557 54 V 0.202036 1.723163 55 V 0.205303 1.205816 56 V 0.210666 1.601283 57 V 0.220243 1.666717 58 V 0.223653 1.690866 59 V 0.227626 1.186316 60 V 0.239906 1.564310 61 V 0.246746 1.897538 62 V 0.255221 1.660899 63 V 0.280589 1.671458 64 V 0.317094 2.495837 65 V 0.345307 1.893871 66 V 0.398420 2.188090 67 V 0.422389 2.115009 68 V 0.487672 1.683414 69 V 0.500291 1.875000 70 V 0.516242 1.797105 71 V 0.538631 1.935804 72 V 0.552039 2.649885 73 V 0.555047 2.022785 74 V 0.564200 2.301570 75 V 0.595792 2.315344 76 V 0.595977 2.435883 77 V 0.611270 2.342556 78 V 0.622505 2.207555 79 V 0.635244 2.521466 80 V 0.640668 2.283229 81 V 0.667164 2.358620 82 V 0.675206 2.460650 83 V 0.678649 2.701694 84 V 0.710877 2.371464 85 V 0.711421 2.257604 86 V 0.768238 2.206871 87 V 0.784684 2.153918 88 V 0.807885 2.693043 89 V 0.810953 2.249207 90 V 0.825025 2.395183 91 V 0.831578 2.609367 92 V 0.845348 2.784452 93 V 0.848274 2.792958 94 V 0.852547 2.492525 95 V 0.864612 2.688592 96 V 0.867536 2.607173 97 V 0.880278 2.586384 98 V 0.899000 2.533279 99 V 0.916035 2.689564 100 V 0.920731 2.403181 101 V 0.933711 2.518245 102 V 0.940893 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540156 105 V 1.026824 2.599961 106 V 1.032055 2.802268 107 V 1.087934 2.312708 108 V 1.106548 2.872558 109 V 1.112244 3.112506 110 V 1.160051 2.386132 111 V 1.174788 2.557224 112 V 1.198245 2.562495 113 V 1.213517 2.288455 114 V 1.256047 2.482530 115 V 1.304688 2.609029 116 V 1.330205 2.550721 117 V 1.373060 2.938917 118 V 1.392206 2.868368 119 V 1.485231 2.626407 120 V 1.488909 2.678651 121 V 1.532441 2.725630 122 V 1.583314 2.743486 123 V 1.608998 2.758683 124 V 1.626632 2.900373 125 V 1.638738 2.834856 126 V 1.671435 2.897496 127 V 1.699201 2.985527 128 V 1.712285 3.009308 129 V 1.743289 2.988671 130 V 1.766138 3.038793 131 V 1.771458 3.106110 132 V 1.781175 3.047474 133 V 1.835457 3.347836 134 V 1.837235 3.057169 135 V 1.871272 3.326240 136 V 1.905989 3.274546 137 V 1.925465 3.387341 138 V 1.932741 3.290480 139 V 1.997072 3.524960 140 V 2.011353 3.877185 141 V 2.014799 3.693321 142 V 2.021785 3.390627 143 V 2.051473 3.637607 144 V 2.056798 3.502495 145 V 2.072632 3.515845 146 V 2.096437 3.527795 147 V 2.124976 3.542165 148 V 2.129598 3.629536 149 V 2.187380 3.452638 150 V 2.210558 3.741690 151 V 2.216160 3.874045 152 V 2.244085 3.805899 153 V 2.263053 3.674988 154 V 2.310616 3.759564 155 V 2.366546 3.767895 156 V 2.373210 3.814505 157 V 2.391231 3.785361 158 V 2.412330 3.733800 159 V 2.441141 4.009338 160 V 2.463026 3.895645 161 V 2.468384 3.929050 162 V 2.488338 3.944724 163 V 2.544566 3.988163 164 V 2.572864 4.036117 165 V 2.623855 4.313200 166 V 2.669987 4.162912 167 V 2.676456 4.200246 168 V 2.695471 4.183639 169 V 2.706655 4.236205 170 V 2.726970 4.238458 171 V 2.777135 4.474582 172 V 2.821735 4.340469 173 V 2.825681 4.374270 174 V 2.868957 4.647964 175 V 2.898675 4.626142 176 V 2.926775 4.663693 177 V 2.990720 4.591558 178 V 3.155950 5.126534 179 V 4.018660 10.853936 180 V 4.174555 10.154309 181 V 4.213959 10.609865 182 V 4.268066 10.215063 183 V 4.274133 10.388642 184 V 4.414559 10.638125 185 V 4.428030 10.558973 186 V 4.560062 10.554824 187 V 4.564671 10.637059 188 V 4.712798 11.132479 189 V 5.031561 12.107936 Total kinetic energy from orbitals= 4.960157353425D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RB3LYP|6-31G(d)|C9H12O2|LO915|20-M ar-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full||exo_final_B3LYP||0,1|C,-2.013863621 ,-0.6697363178,-0.6656252989|C,-2.0138595326,0.6697858558,-0.665587504 2|C,-0.7919129536,1.2957162797,-0.0258300814|C,-0.6943123782,0.7772668 426,1.435948439|C,-0.6943174262,-0.7773433583,1.4359049299|C,-0.791921 1383,-1.2957102947,-0.0259028573|H,-2.8195920406,-1.275714534,-1.07170 8347|H,-2.8195840898,1.2757919629,-1.0716365933|H,-0.8160878474,2.3892 894918,-0.0483412656|H,0.2153142044,1.1767869404,1.8960582934|H,0.2153 067257,-1.1768950735,1.8959919488|H,-0.8161029695,-2.3892820811,-0.048 4750129|H,-1.5404756153,1.1683412344,2.009578485|H,-1.5404833218,-1.16 84443092,2.0095128914|C,0.43290079,-0.7772924619,-0.8240996315|C,0.432 9047273,0.7773355257,-0.8240575162|C,2.2962041401,-0.0000130802,0.3066 985018|H,3.3644481945,-0.0000101223,0.0572471185|H,2.1767610675,-0.000 0405137,1.4029574985|O,1.6908452107,-1.1449260642,-0.2567380678|O,1.69 08533778,1.1449315363,-0.2566813908|H,0.4057764738,-1.1854912728,-1.83 91270307|H,0.4057790227,1.1855898141,-1.8390625086||Version=EM64W-G09R evD.01|State=1-A|HF=-500.58488|RMSD=8.124e-009|RMSF=5.772e-005|Dipole= -0.5490656,0.0000013,0.0427459|Quadrupole=0.3169283,-1.3378161,1.02088 78,-0.00005,1.6736116,-0.0000587|PG=C01 [X(C9H12O2)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 19 minutes 21.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:42:56 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3LYP.chk" --------------- exo_final_B3LYP --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.013863621,-0.6697363178,-0.6656252989 C,0,-2.0138595326,0.6697858558,-0.6655875042 C,0,-0.7919129536,1.2957162797,-0.0258300814 C,0,-0.6943123782,0.7772668426,1.435948439 C,0,-0.6943174262,-0.7773433583,1.4359049299 C,0,-0.7919211383,-1.2957102947,-0.0259028573 H,0,-2.8195920406,-1.275714534,-1.071708347 H,0,-2.8195840898,1.2757919629,-1.0716365933 H,0,-0.8160878474,2.3892894918,-0.0483412656 H,0,0.2153142044,1.1767869404,1.8960582934 H,0,0.2153067257,-1.1768950735,1.8959919488 H,0,-0.8161029695,-2.3892820811,-0.0484750129 H,0,-1.5404756153,1.1683412344,2.009578485 H,0,-1.5404833218,-1.1684443092,2.0095128914 C,0,0.43290079,-0.7772924619,-0.8240996315 C,0,0.4329047273,0.7773355257,-0.8240575162 C,0,2.2962041401,-0.0000130802,0.3066985018 H,0,3.3644481945,-0.0000101223,0.0572471185 H,0,2.1767610675,-0.0000405137,1.4029574985 O,0,1.6908452107,-1.1449260642,-0.2567380678 O,0,1.6908533778,1.1449315363,-0.2566813908 H,0,0.4057764738,-1.1854912728,-1.8391270307 H,0,0.4057790227,1.1855898141,-1.8390625086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5546 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4281 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0944 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.097 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6975 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.065 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7394 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3533 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.8423 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.0098 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.9788 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.4025 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.9353 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.9576 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.4025 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.9353 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.0098 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 108.9788 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.9576 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.065 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7394 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 106.3534 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7443 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 108.8423 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 109.9316 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 109.5241 calculate D2E/DX2 analytically ! ! A32 A(6,15,20) 113.8953 calculate D2E/DX2 analytically ! ! A33 A(6,15,22) 109.4536 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 104.9167 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 111.9023 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 107.1151 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(3,16,21) 113.8954 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 109.4536 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 104.9167 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 111.9023 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 107.1151 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 109.3621 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 109.067 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.0669 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 110.496 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 110.4961 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 108.3195 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 109.1083 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 109.1083 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.113 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.113 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7681 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5028 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -58.9591 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -121.3665 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 1.3626 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 121.9063 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7681 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.5028 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 58.9591 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 121.3665 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -1.3626 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -121.9063 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7942 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.8892 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -66.7063 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.733 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.1719 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 57.2326 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -60.3081 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 61.7869 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 178.1914 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -55.8747 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,21) -172.9926 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 67.1492 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 60.3315 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,21) -56.7864 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -176.6446 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) -178.2124 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,21) 64.6697 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -55.1885 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.6507 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.3136 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.6507 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 119.0357 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.3136 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -119.0357 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7942 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.733 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) 60.3082 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.8892 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.1719 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,15) -61.7869 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 66.7063 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -57.2326 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,15) -178.1914 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) 55.8745 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,20) 172.9924 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,22) -67.1494 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) -60.3317 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,20) 56.7862 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,22) 176.6444 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) 178.2122 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,20) -64.6699 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,22) 55.1883 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,21) 122.6313 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,23) -121.5612 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,3) -122.6309 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) 0.0002 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) 115.8077 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) 121.5616 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) -115.8073 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0002 calculate D2E/DX2 analytically ! ! D71 D(6,15,20,17) -108.3158 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) 11.44 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) 130.5148 calculate D2E/DX2 analytically ! ! D74 D(3,16,21,17) 108.3155 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) -11.4404 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) -130.5152 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -137.6959 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 102.0598 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) -19.1067 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 137.6961 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -102.0596 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) 19.1069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013864 -0.669736 -0.665625 2 6 0 -2.013860 0.669786 -0.665588 3 6 0 -0.791913 1.295716 -0.025830 4 6 0 -0.694312 0.777267 1.435948 5 6 0 -0.694317 -0.777343 1.435905 6 6 0 -0.791921 -1.295710 -0.025903 7 1 0 -2.819592 -1.275715 -1.071708 8 1 0 -2.819584 1.275792 -1.071637 9 1 0 -0.816088 2.389289 -0.048341 10 1 0 0.215314 1.176787 1.896058 11 1 0 0.215307 -1.176895 1.895992 12 1 0 -0.816103 -2.389282 -0.048475 13 1 0 -1.540476 1.168341 2.009578 14 1 0 -1.540483 -1.168444 2.009513 15 6 0 0.432901 -0.777292 -0.824100 16 6 0 0.432905 0.777336 -0.824058 17 6 0 2.296204 -0.000013 0.306699 18 1 0 3.364448 -0.000010 0.057247 19 1 0 2.176761 -0.000041 1.402957 20 8 0 1.690845 -1.144926 -0.256738 21 8 0 1.690853 1.144932 -0.256681 22 1 0 0.405776 -1.185491 -1.839127 23 1 0 0.405779 1.185590 -1.839063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483789 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437674 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.865373 3.433409 2.173087 1.094869 2.204041 11 H 3.433408 3.865372 3.289635 2.204041 1.094869 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.280143 2.762094 2.172431 1.094524 2.197902 14 H 2.762094 3.280143 3.282540 2.197902 1.094524 15 C 2.454249 2.847068 2.536684 2.965650 2.525518 16 C 2.847067 2.454248 1.551149 2.525519 2.965651 17 C 4.468851 4.468850 3.365406 3.289766 3.289767 18 H 5.467844 5.467843 4.354440 4.356434 4.356435 19 H 4.721108 4.721107 3.540261 2.974619 2.974622 20 O 3.757374 4.145501 3.489146 3.499856 2.947738 21 O 4.145501 3.757375 2.498031 2.947743 3.499861 22 H 2.738205 3.267091 3.298317 3.973504 3.478883 23 H 3.267087 2.738202 2.175869 3.478883 3.973504 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.289635 4.902352 4.245895 2.512895 0.000000 11 H 2.173086 4.245895 4.902352 4.190690 2.353682 12 H 1.094072 2.510181 4.300414 4.778572 4.190690 13 H 3.282540 4.135683 3.337896 2.500097 1.759476 14 H 2.172432 3.337896 4.135683 4.173366 2.931861 15 C 1.551149 3.299764 3.854230 3.491277 3.356342 16 C 2.536684 3.854229 3.299763 2.181768 2.757886 17 C 3.365408 5.449660 5.449658 3.939693 2.870719 18 H 4.354441 6.414384 6.414383 4.816304 3.831856 19 H 3.540265 5.719691 5.719688 4.095401 2.339946 20 O 2.498029 4.585338 5.183426 4.338067 3.493147 21 O 3.489149 5.183427 4.585338 2.806526 2.610080 22 H 2.175870 3.316636 4.129153 4.180780 4.423601 23 H 3.298315 4.129149 3.316632 2.479624 3.739984 11 12 13 14 15 11 H 0.000000 12 H 2.512895 0.000000 13 H 2.931861 4.173366 0.000000 14 H 1.759476 2.500097 2.336786 0.000000 15 C 2.757885 2.181769 3.963513 3.475141 0.000000 16 C 3.356343 3.491277 3.475141 3.963514 1.554628 17 C 2.870721 3.939697 4.357174 4.357176 2.314037 18 H 3.831858 4.816306 5.406933 5.406934 3.158308 19 H 2.339951 4.095408 3.943470 3.943473 2.933420 20 O 2.610073 2.806525 4.574804 3.946889 1.428103 21 O 3.493153 4.338069 3.946894 4.574809 2.366295 22 H 3.739982 2.479624 4.913345 4.312800 1.094369 23 H 4.423601 4.180778 4.312800 4.913344 2.209930 16 17 18 19 20 16 C 0.000000 17 C 2.314036 0.000000 18 H 3.158308 1.096983 0.000000 19 H 2.933419 1.102747 1.794864 0.000000 20 O 2.366296 1.412355 2.051918 2.073998 0.000000 21 O 1.428103 1.412354 2.051917 2.073998 2.289858 22 H 2.209930 3.095746 3.708819 3.879793 2.038873 23 H 1.094369 3.095747 3.708822 3.879793 3.096199 21 22 23 21 O 0.000000 22 H 3.096196 0.000000 23 H 2.038872 2.371081 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 -2.018641 -0.669757 -0.669545 2 6 0 -2.018640 0.669765 -0.669540 3 6 0 -0.797439 1.295714 -0.028378 4 6 0 -0.701537 0.777300 1.433526 5 6 0 -0.701538 -0.777310 1.433520 6 6 0 -0.797442 -1.295713 -0.028387 7 1 0 -2.823896 -1.275747 -1.076549 8 1 0 -2.823894 1.275759 -1.076540 9 1 0 -0.821590 2.389286 -0.050944 10 1 0 0.207554 1.176834 1.894682 11 1 0 0.207552 -1.176848 1.894674 12 1 0 -0.821595 -2.389285 -0.050961 13 1 0 -1.548367 1.168387 2.006162 14 1 0 -1.548369 -1.168399 2.006154 15 6 0 0.428306 -0.777312 -0.825173 16 6 0 0.428306 0.777316 -0.825169 17 6 0 2.290292 -0.000001 0.307771 18 1 0 3.358825 -0.000002 0.059561 19 1 0 2.169575 -0.000002 1.403891 20 8 0 1.685591 -1.144929 -0.256341 21 8 0 1.685594 1.144929 -0.256340 22 1 0 0.402362 -1.185536 -1.840221 23 1 0 0.402359 1.185545 -1.840215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115077 1.1809848 1.0821734 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814679123273 -1.265658056560 -1.265256395835 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 -3.814679123273 -1.265658056560 -1.265256395835 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 -3.814679123273 -1.265658056560 -1.265256395835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814679123273 -1.265658056560 -1.265256395835 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.814677025352 1.265672001626 -1.265247053399 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 -3.814677025352 1.265672001626 -1.265247053399 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 -3.814677025352 1.265672001626 -1.265247053399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.814677025352 1.265672001626 -1.265247053399 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506941866467 2.448543855012 -0.053626849332 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 -1.506941866467 2.448543855012 -0.053626849332 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 -1.506941866467 2.448543855012 -0.053626849332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506941866467 2.448543855012 -0.053626849332 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.325711933526 1.468884562565 2.708970741792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.325711933526 1.468884562565 2.708970741792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.325711933526 1.468884562565 2.708970741792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.325711933526 1.468884562565 2.708970741792 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.325714941867 -1.468902961636 2.708960567994 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.325714941867 -1.468902961636 2.708960567994 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.325714941867 -1.468902961636 2.708960567994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.325714941867 -1.468902961636 2.708960567994 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.506946446152 -2.448542665928 -0.053644278503 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.506946446152 -2.448542665928 -0.053644278503 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.506946446152 -2.448542665928 -0.053644278503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.506946446152 -2.448542665928 -0.053644278503 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.336389772799 -2.410813126465 -2.034383127169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.336389772799 -2.410813126465 -2.034383127169 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.336385467712 2.410835380933 -2.034365779837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.336385467712 2.410835380933 -2.034365779837 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.552580850857 4.515096586822 -0.096270576121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.552580850857 4.515096586822 -0.096270576121 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.392219854945 2.223893270486 3.580431028834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.392219854945 2.223893270486 3.580431028834 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.392215611123 -2.223921141434 3.580414734680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.392215611123 -2.223921141434 3.580414734680 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.552589352462 -4.515094995862 -0.096301863588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.552589352462 -4.515094995862 -0.096301863588 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.925989095256 2.207931097632 3.791097176272 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 -2.925989095256 2.207931097632 3.791097176272 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.925993841120 -2.207953612815 3.791081517770 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 -2.925993841120 -2.207953612815 3.791081517770 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.809380898728 -1.468906796980 -1.559350563975 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 0.809380898728 -1.468906796980 -1.559350563975 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 0.809380898728 -1.468906796980 -1.559350563975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.809380898728 -1.468906796980 -1.559350563975 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.809381811155 1.468914339103 -1.559343027577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.809381811155 1.468914339103 -1.559343027577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.809381811155 1.468914339103 -1.559343027577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.809381811155 1.468914339103 -1.559343027577 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.328024809938 -0.000001415504 0.581603047405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.328024809938 -0.000001415504 0.581603047405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.328024809938 -0.000001415504 0.581603047405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.328024809938 -0.000001415504 0.581603047405 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.347260012741 -0.000002907378 0.112554709964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.347260012741 -0.000002907378 0.112554709964 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.099902596351 -0.000002950880 2.652968595266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 4.099902596351 -0.000002950880 2.652968595266 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.185305186755 -2.163602052263 -0.484413501015 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 3.185305186755 -2.163602052263 -0.484413501015 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 3.185305186755 -2.163602052263 -0.484413501015 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.185305186755 -2.163602052263 -0.484413501015 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.185311016877 2.163601697378 -0.484412516142 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.185311016877 2.163601697378 -0.484412516142 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.185311016877 2.163601697378 -0.484412516142 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.185311016877 2.163601697378 -0.484412516142 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.760354358638 -2.240337913479 -3.477513721451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.760354358638 -2.240337913479 -3.477513721451 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.760349218249 2.240355981319 -3.477501688789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.760349218249 2.240355981319 -3.477501688789 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 676.8649494421 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lo915\YEAR 3\Transition states\Exercise 2\exo_final_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879984 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.47D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 7 3PX 0.00059 -0.00026 0.00033 0.00023 0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 22 3PX -0.00059 -0.00025 0.00033 0.00023 -0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 37 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 44 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 48 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 51 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 52 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 53 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 54 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 58 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 59 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 63 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 64 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S 0.00013 0.00038 0.00102 0.00002 0.00081 67 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 68 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 69 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 70 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 71 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 74 4XZ 0.00003 -0.00002 0.00002 -0.00005 -0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 78 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 80 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 82 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 83 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 84 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 85 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 89 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 90 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 91 7 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 93 8 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 94 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 95 9 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 98 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 99 11 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 100 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 101 12 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 102 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 104 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 105 14 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 106 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 107 15 C 1S -0.00001 0.00000 -0.00016 0.70218 0.70262 108 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 109 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 110 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 111 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 112 3S 0.00167 -0.00127 0.00126 -0.01052 -0.02626 113 3PX 0.00127 -0.00068 0.00074 0.00038 0.00034 114 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 115 3PZ 0.00051 -0.00015 0.00090 -0.00151 -0.00480 116 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 117 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 118 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 119 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 120 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 121 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 122 16 C 1S 0.00001 0.00000 -0.00016 0.70225 -0.70255 123 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 124 2PX 0.00025 0.00020 0.00001 0.00041 -0.00030 125 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 126 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 127 3S -0.00170 -0.00123 0.00126 -0.01053 0.02625 128 3PX -0.00129 -0.00065 0.00074 0.00038 -0.00034 129 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 130 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 131 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 132 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 133 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 134 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 135 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 136 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 137 17 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 138 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 139 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 140 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00004 -0.00298 -0.01388 0.00267 0.00000 143 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 144 3PY -0.00121 0.00002 0.00000 0.00000 0.00002 145 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 146 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 147 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 148 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 149 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 151 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00012 0.00230 0.00035 0.00000 154 19 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 155 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 156 20 O 1S -0.69299 0.71078 -0.00008 -0.00007 -0.00019 157 2S -0.01791 0.01845 -0.00003 -0.00010 -0.00066 158 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 159 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00002 160 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00938 0.00946 0.00133 0.00109 0.00555 162 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 163 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 164 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 165 4XX 0.00578 -0.00590 -0.00018 -0.00036 -0.00054 166 4YY 0.00577 -0.00599 -0.00050 -0.00005 -0.00049 167 4ZZ 0.00576 -0.00589 0.00000 -0.00017 -0.00042 168 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 169 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 170 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 171 21 O 1S 0.71078 0.69299 -0.00008 -0.00007 0.00019 172 2S 0.01837 0.01799 -0.00003 -0.00010 0.00066 173 2PX -0.00023 -0.00022 -0.00010 0.00009 -0.00006 174 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00002 175 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 176 3S 0.00961 0.00922 0.00133 0.00109 -0.00555 177 3PX -0.00034 -0.00020 0.00062 -0.00055 0.00151 178 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 179 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 180 4XX -0.00593 -0.00575 -0.00018 -0.00036 0.00054 181 4YY -0.00592 -0.00584 -0.00050 -0.00005 0.00049 182 4ZZ -0.00591 -0.00574 0.00000 -0.00017 0.00042 183 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 184 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 185 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 186 22 H 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0.00006 0.00000 0.00003 16 2 C 1S 0.01139 0.01267 0.70177 0.70219 0.00162 17 2S 0.00022 0.00043 0.03482 0.03587 -0.00022 18 2PX 0.00015 -0.00003 0.00027 0.00036 -0.00008 19 2PY -0.00008 0.00001 0.00014 -0.00026 0.00009 20 2PZ 0.00011 -0.00001 0.00012 0.00017 -0.00008 21 3S 0.01248 0.00279 -0.00690 -0.01865 0.00059 22 3PX 0.00641 0.00131 -0.00103 -0.00329 0.00055 23 3PY -0.00241 0.00035 -0.00031 0.00516 -0.00031 24 3PZ 0.00323 0.00066 -0.00048 -0.00161 0.00035 25 4XX -0.00016 -0.00024 -0.00664 -0.00634 -0.00014 26 4YY -0.00016 -0.00015 -0.00657 -0.00611 -0.00010 27 4ZZ -0.00018 -0.00024 -0.00669 -0.00643 -0.00006 28 4XY -0.00012 -0.00016 -0.00011 0.00000 0.00006 29 4XZ 0.00003 -0.00001 0.00005 0.00008 0.00007 30 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S 0.70279 0.70192 -0.01275 -0.01150 -0.00702 32 2S 0.03818 0.03554 -0.00056 -0.00047 -0.00043 33 2PX 0.00002 -0.00002 0.00007 -0.00012 -0.00001 34 2PY -0.00085 -0.00023 0.00000 0.00001 -0.00001 35 2PZ 0.00013 -0.00002 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0.610101 13 H -0.000003 0.000493 -0.002393 -0.035696 0.004162 -0.000145 14 H 0.000493 -0.000003 -0.000145 0.004162 -0.035696 -0.002393 15 C 0.002220 0.000008 0.005517 0.002526 -0.009894 -0.036973 16 C 0.000008 0.002220 -0.036973 -0.009894 0.002526 0.005517 17 C 0.000001 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 18 H 0.000000 0.000000 -0.000002 0.000119 0.000119 -0.000002 19 H 0.000000 0.000000 0.000073 0.000190 0.000190 0.000073 20 O -0.000051 0.000003 -0.000074 -0.000389 0.009462 0.000839 21 O 0.000003 -0.000051 0.000839 0.009462 -0.000389 -0.000074 22 H 0.000333 0.000010 -0.000168 -0.000040 0.000255 -0.004994 23 H 0.000010 0.000333 -0.004994 0.000255 -0.000040 -0.000168 13 14 15 16 17 18 1 C 0.002125 -0.004798 -0.033692 -0.017402 -0.000127 0.000015 2 C -0.004798 0.002125 -0.017402 -0.033692 -0.000127 0.000015 3 C -0.030500 0.001613 -0.048202 0.347114 0.001076 -0.000426 4 C 0.368588 -0.030335 -0.024580 -0.025785 0.000601 0.000148 5 C -0.030335 0.368588 -0.025786 -0.024580 0.000601 0.000148 6 C 0.001613 -0.030500 0.347114 -0.048202 0.001076 -0.000426 7 H -0.000003 0.000493 0.002220 0.000008 0.000001 0.000000 8 H 0.000493 -0.000003 0.000008 0.002220 0.000001 0.000000 9 H -0.002393 -0.000145 0.005517 -0.036973 -0.000360 -0.000002 10 H -0.035696 0.004162 0.002526 -0.009894 -0.000480 0.000119 11 H 0.004162 -0.035696 -0.009894 0.002526 -0.000480 0.000119 12 H -0.000145 -0.002393 -0.036973 0.005517 -0.000360 -0.000002 13 H 0.591210 -0.010652 0.000201 0.004510 0.000015 -0.000002 14 H -0.010652 0.591210 0.004510 0.000201 0.000015 -0.000002 15 C 0.000201 0.004510 4.895963 0.330847 -0.057771 0.002830 16 C 0.004510 0.000201 0.330847 4.895963 -0.057771 0.002830 17 C 0.000015 0.000015 -0.057771 -0.057771 4.641962 0.373223 18 H -0.000002 -0.000002 0.002830 0.002830 0.373223 0.617883 19 H 0.000022 0.000022 0.002012 0.002012 0.352788 -0.073481 20 O -0.000019 0.000158 0.227049 -0.032038 0.264208 -0.033599 21 O 0.000158 -0.000019 -0.032038 0.227049 0.264208 -0.033599 22 H 0.000008 -0.000159 0.375349 -0.036497 0.005694 0.000248 23 H -0.000159 0.000008 -0.036497 0.375349 0.005694 0.000248 19 20 21 22 23 1 C -0.000110 0.002474 0.000846 0.002431 0.001584 2 C -0.000110 0.000846 0.002474 0.001584 0.002431 3 C 0.002675 -0.001098 -0.045175 0.003266 -0.063393 4 C -0.001133 0.000883 -0.001633 0.000110 0.006121 5 C -0.001133 -0.001633 0.000883 0.006121 0.000110 6 C 0.002675 -0.045175 -0.001098 -0.063393 0.003266 7 H 0.000000 -0.000051 0.000003 0.000333 0.000010 8 H 0.000000 0.000003 -0.000051 0.000010 0.000333 9 H 0.000073 -0.000074 0.000839 -0.000168 -0.004994 10 H 0.000190 -0.000389 0.009462 -0.000040 0.000255 11 H 0.000190 0.009462 -0.000389 0.000255 -0.000040 12 H 0.000073 0.000839 -0.000074 -0.004994 -0.000168 13 H 0.000022 -0.000019 0.000158 0.000008 -0.000159 14 H 0.000022 0.000158 -0.000019 -0.000159 0.000008 15 C 0.002012 0.227049 -0.032038 0.375349 -0.036497 16 C 0.002012 -0.032038 0.227049 -0.036497 0.375349 17 C 0.352788 0.264208 0.264208 0.005694 0.005694 18 H -0.073481 -0.033599 -0.033599 0.000248 0.000248 19 H 0.701783 -0.053406 -0.053406 -0.000608 -0.000608 20 O -0.053406 8.257475 -0.048509 -0.042461 0.002697 21 O -0.053406 -0.048509 8.257474 0.002697 -0.042461 22 H -0.000608 -0.042461 0.002697 0.615008 -0.006017 23 H -0.000608 0.002697 -0.042461 -0.006017 0.615008 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.280860 5 C -0.280859 6 C -0.148797 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150711 11 H 0.150711 12 H 0.129801 13 H 0.141596 14 H 0.141596 15 C 0.126688 16 C 0.126688 17 C 0.206314 18 H 0.143712 19 H 0.119481 20 O -0.507639 21 O -0.507639 22 H 0.141226 23 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.267914 16 C 0.267914 17 C 0.469506 20 O -0.507639 21 O -0.507639 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045597 4 C 0.072401 5 C 0.072401 6 C 0.045597 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.023016 11 H -0.023016 12 H -0.046242 13 H -0.039032 14 H -0.039032 15 C 0.439902 16 C 0.439902 17 C 0.841397 18 H -0.075978 19 H -0.105720 20 O -0.690643 21 O -0.690643 22 H -0.066549 23 H -0.066548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000645 4 C 0.010353 5 C 0.010354 6 C -0.000645 15 C 0.373353 16 C 0.373354 17 C 0.659698 20 O -0.690643 21 O -0.690643 Electronic spatial extent (au): = 1323.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3784 XY= 0.0000 XZ= 2.2500 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0000 ZZZ= -2.8513 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5952 XZZ= 5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6965 YYYY= -446.1377 ZZZZ= -383.2134 XXXY= -0.0001 XXXZ= 18.3473 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0000 XXYY= -234.1628 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768649494421D+02 E-N=-2.518922110110D+03 KE= 4.960157349130D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586277 16 O -0.749562 1.504885 17 O -0.741182 1.507970 18 O -0.641570 1.710404 19 O -0.618470 1.581052 20 O -0.592237 1.505139 21 O -0.587799 1.480917 22 O -0.527941 1.019403 23 O -0.509547 1.090732 24 O -0.497701 1.537374 25 O -0.485261 1.473045 26 O -0.448349 1.147947 27 O -0.437962 1.530535 28 O -0.433313 1.390911 29 O -0.405296 1.380797 30 O -0.405045 1.341059 31 O -0.394954 1.177191 32 O -0.386049 1.201116 33 O -0.376009 1.489381 34 O -0.351925 1.596000 35 O -0.335970 2.232239 36 O -0.323676 1.652784 37 O -0.307108 1.458565 38 O -0.299961 1.564033 39 O -0.262196 2.081989 40 O -0.261262 1.597139 41 O -0.237735 1.751463 42 V 0.012001 1.420131 43 V 0.081308 0.928637 44 V 0.101525 1.057257 45 V 0.109084 0.991358 46 V 0.130885 1.874989 47 V 0.135916 1.155926 48 V 0.140622 1.546424 49 V 0.144994 1.066033 50 V 0.154700 1.194923 51 V 0.171914 1.351368 52 V 0.173280 1.563187 53 V 0.176102 1.276556 54 V 0.202036 1.723160 55 V 0.205303 1.205816 56 V 0.210666 1.601285 57 V 0.220243 1.666717 58 V 0.223653 1.690867 59 V 0.227626 1.186316 60 V 0.239906 1.564309 61 V 0.246746 1.897539 62 V 0.255221 1.660899 63 V 0.280589 1.671458 64 V 0.317094 2.495836 65 V 0.345307 1.893872 66 V 0.398420 2.188090 67 V 0.422389 2.115009 68 V 0.487672 1.683414 69 V 0.500291 1.874999 70 V 0.516242 1.797104 71 V 0.538631 1.935804 72 V 0.552039 2.649885 73 V 0.555047 2.022786 74 V 0.564200 2.301570 75 V 0.595792 2.315344 76 V 0.595977 2.435883 77 V 0.611270 2.342556 78 V 0.622505 2.207555 79 V 0.635243 2.521466 80 V 0.640668 2.283228 81 V 0.667164 2.358620 82 V 0.675206 2.460650 83 V 0.678649 2.701695 84 V 0.710876 2.371464 85 V 0.711421 2.257604 86 V 0.768238 2.206870 87 V 0.784684 2.153918 88 V 0.807885 2.693043 89 V 0.810953 2.249206 90 V 0.825025 2.395184 91 V 0.831578 2.609367 92 V 0.845348 2.784450 93 V 0.848274 2.792961 94 V 0.852547 2.492524 95 V 0.864612 2.688592 96 V 0.867536 2.607173 97 V 0.880278 2.586384 98 V 0.899000 2.533280 99 V 0.916035 2.689564 100 V 0.920731 2.403182 101 V 0.933711 2.518245 102 V 0.940893 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540155 105 V 1.026824 2.599961 106 V 1.032055 2.802268 107 V 1.087934 2.312708 108 V 1.106549 2.872558 109 V 1.112244 3.112506 110 V 1.160051 2.386132 111 V 1.174788 2.557224 112 V 1.198245 2.562495 113 V 1.213517 2.288455 114 V 1.256047 2.482530 115 V 1.304688 2.609029 116 V 1.330205 2.550721 117 V 1.373060 2.938917 118 V 1.392206 2.868368 119 V 1.485231 2.626407 120 V 1.488909 2.678651 121 V 1.532441 2.725630 122 V 1.583314 2.743486 123 V 1.608998 2.758683 124 V 1.626632 2.900373 125 V 1.638738 2.834856 126 V 1.671435 2.897496 127 V 1.699201 2.985527 128 V 1.712285 3.009308 129 V 1.743289 2.988671 130 V 1.766138 3.038793 131 V 1.771458 3.106110 132 V 1.781175 3.047474 133 V 1.835457 3.347836 134 V 1.837235 3.057169 135 V 1.871272 3.326239 136 V 1.905988 3.274546 137 V 1.925465 3.387341 138 V 1.932741 3.290480 139 V 1.997072 3.524957 140 V 2.011353 3.877188 141 V 2.014799 3.693321 142 V 2.021785 3.390627 143 V 2.051473 3.637606 144 V 2.056798 3.502495 145 V 2.072632 3.515845 146 V 2.096437 3.527795 147 V 2.124976 3.542165 148 V 2.129598 3.629536 149 V 2.187380 3.452638 150 V 2.210558 3.741690 151 V 2.216160 3.874045 152 V 2.244085 3.805899 153 V 2.263053 3.674989 154 V 2.310616 3.759564 155 V 2.366546 3.767895 156 V 2.373210 3.814505 157 V 2.391231 3.785361 158 V 2.412330 3.733800 159 V 2.441141 4.009338 160 V 2.463026 3.895646 161 V 2.468384 3.929048 162 V 2.488338 3.944724 163 V 2.544566 3.988163 164 V 2.572864 4.036117 165 V 2.623855 4.313200 166 V 2.669987 4.162912 167 V 2.676456 4.200245 168 V 2.695471 4.183639 169 V 2.706655 4.236205 170 V 2.726970 4.238458 171 V 2.777135 4.474582 172 V 2.821736 4.340469 173 V 2.825681 4.374270 174 V 2.868957 4.647964 175 V 2.898675 4.626142 176 V 2.926775 4.663693 177 V 2.990720 4.591558 178 V 3.155950 5.126534 179 V 4.018660 10.853936 180 V 4.174555 10.154309 181 V 4.213959 10.609866 182 V 4.268067 10.215063 183 V 4.274133 10.388642 184 V 4.414559 10.638125 185 V 4.428030 10.558973 186 V 4.560062 10.554824 187 V 4.564671 10.637059 188 V 4.712798 11.132479 189 V 5.031561 12.107936 Total kinetic energy from orbitals= 4.960157349130D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.203 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 --- -9.1042 -1.7195 -0.0004 0.0006 0.0010 6.7515 Low frequencies --- 109.3010 159.6168 236.6382 Diagonal vibrational polarizability: 12.0948009 3.4687139 9.7937280 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 -- 109.2992 159.6148 236.6375 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8244 4.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 6 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 7 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 8 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 10 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 11 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 14 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 18 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 19 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 22 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 23 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 4 5 6 A A A Frequencies -- 250.3955 349.9551 366.8607 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 5 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 6 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 7 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 8 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 9 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 10 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 11 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 14 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 15 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 17 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 18 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 19 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 20 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 21 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 22 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 23 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.2793 489.1147 584.4426 Red. masses -- 4.5427 4.1549 4.1201 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9175 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 5 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 6 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 7 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 8 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 9 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 10 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 11 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 14 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 15 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 16 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 17 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 18 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 19 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 20 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 21 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 22 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 23 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 10 11 12 A A A Frequencies -- 621.1105 638.8544 717.0284 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 2 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 3 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 4 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 5 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 6 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 7 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 8 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 9 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 10 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 11 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 12 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 13 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 14 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 15 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 16 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 17 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 18 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 19 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 20 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 21 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 22 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 23 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 743.9999 793.4588 797.3711 Red. masses -- 9.8953 5.1448 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 4 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 5 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 6 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 7 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 8 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 9 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 10 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 11 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 12 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 13 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 14 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 17 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 18 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 19 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 20 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 21 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 22 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 23 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 16 17 18 A A A Frequencies -- 832.7658 835.2465 870.3142 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4249 4.5308 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 5 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 6 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 7 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 8 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 9 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 10 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 11 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 13 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 14 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 15 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 16 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 18 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 20 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 21 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 22 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 23 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 19 20 21 A A A Frequencies -- 952.4173 962.5320 964.1261 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9626 0.2372 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 3 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 5 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 6 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 7 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 8 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 9 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 10 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 11 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 12 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 13 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 14 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 16 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 17 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 18 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 19 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 20 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 21 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 22 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 23 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 22 23 24 A A A Frequencies -- 987.5891 999.4887 1025.1720 Red. masses -- 2.7317 4.8963 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0452 16.5842 10.8203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 3 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 5 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 7 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 8 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 9 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 10 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 11 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 12 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 13 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 14 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 15 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 17 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 18 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 19 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 20 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 22 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 23 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 25 26 27 A A A Frequencies -- 1029.8087 1052.1497 1066.6688 Red. masses -- 2.4747 2.1470 3.1895 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0642 1.0821 11.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 5 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 6 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 7 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 8 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 9 1 0.04 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 10 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 11 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 12 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 13 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 14 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 15 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 16 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 17 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 18 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 20 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 21 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 22 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 23 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 28 29 30 A A A Frequencies -- 1092.5906 1117.5005 1138.1681 Red. masses -- 2.8445 2.7901 2.1712 Frc consts -- 2.0007 2.0529 1.6571 IR Inten -- 24.3540 12.6017 130.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 2 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 4 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 5 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 6 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 7 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.27 0.08 8 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.27 0.08 9 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 10 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 11 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 12 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 13 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 14 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 16 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 17 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 18 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 19 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 20 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 21 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 22 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 23 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1155.0874 1169.3512 1191.2056 Red. masses -- 1.2974 1.0812 2.0010 Frc consts -- 1.0199 0.8711 1.6729 IR Inten -- 26.5183 8.3623 110.9971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 4 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.02 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 7 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 8 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 9 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 10 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.04 11 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.04 12 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 13 1 0.00 -0.05 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 14 1 0.00 0.05 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 15 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 16 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 17 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 18 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.36 0.00 0.62 19 1 0.29 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 20 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 21 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 22 1 -0.04 -0.23 0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 23 1 -0.04 0.23 0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 34 35 36 A A A Frequencies -- 1208.3861 1219.2515 1268.6856 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3836 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 5 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 7 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 8 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 9 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 10 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 11 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 12 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 13 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 14 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 15 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 16 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 19 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 22 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 23 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 37 38 39 A A A Frequencies -- 1289.1731 1303.4491 1326.1214 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0142 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 2 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 3 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 4 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 5 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 6 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 7 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 8 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 9 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 10 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 11 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 12 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 13 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 14 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 15 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 16 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 19 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 20 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 21 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 22 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 23 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 40 41 42 A A A Frequencies -- 1338.2107 1348.1798 1372.8883 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 2 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 6 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 7 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 8 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 9 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 10 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 12 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 13 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 14 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 19 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 20 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 21 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 22 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 23 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 43 44 45 A A A Frequencies -- 1379.6287 1394.4730 1397.2945 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2746 0.2831 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 2 6 0.00 0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 3 6 -0.02 0.03 0.02 0.07 0.01 0.06 0.01 0.00 0.08 4 6 0.01 -0.06 0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 0.01 0.06 0.02 0.01 -0.01 0.01 0.00 0.06 0.01 6 6 -0.02 -0.03 0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 7 1 0.00 -0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 8 1 0.00 0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 9 1 0.03 0.03 -0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 10 1 -0.01 0.13 -0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 11 1 -0.01 -0.13 -0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 12 1 0.03 -0.03 -0.21 0.12 0.00 0.19 0.08 0.01 -0.43 13 1 -0.02 0.20 -0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 14 1 -0.02 -0.20 -0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 15 6 0.06 -0.02 -0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 16 6 0.06 0.02 -0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 0.04 19 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 20 8 0.01 0.02 0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 21 8 0.01 -0.02 0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 22 1 -0.57 0.06 -0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 23 1 -0.57 -0.06 -0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 46 47 48 A A A Frequencies -- 1410.5433 1458.0941 1523.1321 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 6 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 7 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 8 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 9 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 10 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 11 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 12 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 14 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 22 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 23 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5916 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9318 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 9 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 10 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 11 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 14 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 17 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 19 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 23 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2982.4013 3066.3933 3068.2547 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8215 16.5042 90.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 10 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 18 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 19 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 23 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 55 56 57 A A A Frequencies -- 3073.4931 3076.0750 3087.0939 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7475 33.7046 75.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.01 5 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 0.01 10 1 0.06 0.02 0.03 0.40 0.16 0.19 -0.07 -0.03 -0.04 11 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 -0.07 0.03 -0.04 12 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 0.01 13 1 -0.06 0.03 0.04 -0.38 0.16 0.24 0.09 -0.04 -0.06 14 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 0.09 0.04 -0.06 15 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.05 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.05 0.00 -0.01 0.14 0.00 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 -0.24 -0.57 23 1 0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 0.24 -0.57 58 59 60 A A A Frequencies -- 3095.8756 3099.6183 3100.3883 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2337 0.1987 5.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 8 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 9 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 10 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 11 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 12 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 13 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 14 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 23 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 61 62 63 A A A Frequencies -- 3119.0319 3183.2190 3205.5096 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4639 8.3749 31.6061 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 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 8 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 9 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 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 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.208201528.166271667.70051 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525834.0 (Joules/Mol) 125.67735 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.65 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.87 2191.44 2217.03 2288.50 2429.53 4291.00 4411.85 4414.53 4422.07 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848550D-77 -77.071323 -177.463279 Total V=0 0.112384D+16 15.050705 34.655529 Vib (Bot) 0.212648D-90 -90.672340 -208.780777 Vib (Bot) 1 0.187414D+01 0.272803 0.628151 Vib (Bot) 2 0.126673D+01 0.102686 0.236442 Vib (Bot) 3 0.829875D+00 -0.080987 -0.186480 Vib (Bot) 4 0.779308D+00 -0.108291 -0.249349 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497323D+00 -0.303362 -0.698517 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799544 Vib (Bot) 8 0.339254D+00 -0.469475 -1.081007 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348730 Vib (V=0) 0.281636D+02 1.449688 3.338030 Vib (V=0) 1 0.243969D+01 0.387335 0.891872 Vib (V=0) 2 0.186184D+01 0.269943 0.621567 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142592D+01 0.154094 0.354814 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069625 -0.000046240 0.000038252 2 6 0.000069639 0.000046257 0.000038258 3 6 -0.000071590 -0.000032921 -0.000027014 4 6 -0.000002687 -0.000059581 0.000021978 5 6 -0.000002718 0.000059581 0.000021885 6 6 -0.000071590 0.000032967 -0.000026941 7 1 0.000000670 -0.000008605 -0.000004478 8 1 0.000000665 0.000008603 -0.000004471 9 1 0.000000226 -0.000013121 0.000003845 10 1 -0.000042931 0.000008698 -0.000009810 11 1 -0.000042925 -0.000008705 -0.000009771 12 1 0.000000231 0.000013117 0.000003826 13 1 0.000010225 0.000010796 0.000020241 14 1 0.000010230 -0.000010812 0.000020253 15 6 0.000053553 -0.000088781 -0.000019009 16 6 0.000053538 0.000088739 -0.000019102 17 6 0.000225262 -0.000000139 0.000206476 18 1 -0.000093589 -0.000000036 -0.000026234 19 1 -0.000059388 0.000000036 -0.000115447 20 8 -0.000072625 -0.000089060 -0.000083987 21 8 -0.000072750 0.000089257 -0.000083841 22 1 0.000019449 0.000013499 0.000027562 23 1 0.000019479 -0.000013548 0.000027529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225262 RMS 0.000057709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109121 RMS 0.000024734 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052926 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R10 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R11 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R12 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R18 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R19 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R20 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R21 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R22 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R23 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R24 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R25 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A15 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A16 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A17 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A21 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A22 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A23 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A26 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A32 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A33 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A34 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A35 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A36 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A39 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A40 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A41 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A44 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A45 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A49 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A50 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D6 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D7 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D8 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D9 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D10 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D11 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D12 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D13 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D14 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D15 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D16 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8926,0.00008384,-0.00001945,-0.00001350,-0.00002756,-0.00001948,0.0000 1355,-0.00002753|||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 46 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:29:09 2018.