Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7468. 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-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_o pt_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; -------------- prod_opt_b3lyp -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54381 0.22659 0. C -0.54406 -1.11519 -0.00053 C 0.66402 -1.7461 0.66882 C 0.66445 0.85649 0.66994 H -1.30604 0.86507 -0.41704 H -1.30655 -1.75305 -0.41803 H 0.63431 -2.85279 0.65866 H 0.63512 1.9632 0.66081 C 0.75387 0.32614 2.12396 H 1.67456 0.71866 2.5936 H -0.09154 0.71536 2.71603 C 0.75368 -1.21711 2.12331 H -0.09178 -1.60663 2.71511 H 1.67431 -1.61027 2.59252 C 3.78351 -0.44533 1.04644 C 1.89248 -1.22325 -0.1275 C 1.8927 0.33397 -0.12687 H 4.82365 -0.44532 0.68864 H 1.9468 -1.67367 -1.13731 H 1.94713 0.78518 -1.13632 H 3.65922 -0.44577 2.13841 O 3.13841 -1.60576 0.49329 O 3.1387 0.71571 0.49426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3418 estimate D2E/DX2 ! ! R2 R(1,4) 1.5184 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5184 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5503 estimate D2E/DX2 ! ! R8 R(3,16) 1.5545 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5503 estimate D2E/DX2 ! ! R11 R(4,17) 1.5545 estimate D2E/DX2 ! ! R12 R(9,10) 1.1056 estimate D2E/DX2 ! ! R13 R(9,11) 1.1031 estimate D2E/DX2 ! ! R14 R(9,12) 1.5432 estimate D2E/DX2 ! ! R15 R(12,13) 1.1031 estimate D2E/DX2 ! ! R16 R(12,14) 1.1056 estimate D2E/DX2 ! ! R17 R(15,18) 1.1 estimate D2E/DX2 ! ! R18 R(15,21) 1.099 estimate D2E/DX2 ! ! R19 R(15,22) 1.4383 estimate D2E/DX2 ! ! R20 R(15,23) 1.4383 estimate D2E/DX2 ! ! R21 R(16,17) 1.5572 estimate D2E/DX2 ! ! R22 R(16,19) 1.107 estimate D2E/DX2 ! ! R23 R(16,22) 1.4436 estimate D2E/DX2 ! ! R24 R(17,20) 1.107 estimate D2E/DX2 ! ! R25 R(17,23) 1.4436 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5302 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2903 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.1787 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5315 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2896 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1782 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.9514 estimate D2E/DX2 ! ! A8 A(2,3,12) 108.5307 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.2578 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.5637 estimate D2E/DX2 ! ! A11 A(7,3,16) 110.653 estimate D2E/DX2 ! ! A12 A(12,3,16) 108.6709 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.9528 estimate D2E/DX2 ! ! A14 A(1,4,9) 108.5298 estimate D2E/DX2 ! ! A15 A(1,4,17) 105.2559 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.5624 estimate D2E/DX2 ! ! A17 A(8,4,17) 110.6529 estimate D2E/DX2 ! ! A18 A(9,4,17) 108.6739 estimate D2E/DX2 ! ! A19 A(4,9,10) 108.9645 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.7852 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9797 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5577 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8132 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.6695 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9763 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.7875 estimate D2E/DX2 ! ! A27 A(3,12,14) 108.9647 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.6705 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8137 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5573 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.4768 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.3996 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.4004 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.3336 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.3335 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.611 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6483 estimate D2E/DX2 ! ! A38 A(3,16,19) 111.666 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.8771 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.0307 estimate D2E/DX2 ! ! A41 A(17,16,22) 105.3471 estimate D2E/DX2 ! ! A42 A(19,16,22) 104.0108 estimate D2E/DX2 ! ! A43 A(4,17,16) 109.6468 estimate D2E/DX2 ! ! A44 A(4,17,20) 111.6686 estimate D2E/DX2 ! ! A45 A(4,17,23) 111.8715 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.0303 estimate D2E/DX2 ! ! A47 A(16,17,23) 105.3511 estimate D2E/DX2 ! ! A48 A(20,17,23) 104.0116 estimate D2E/DX2 ! ! A49 A(15,22,16) 109.7979 estimate D2E/DX2 ! ! A50 A(15,23,17) 109.7958 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0046 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.692 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.6991 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0024 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.6653 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -56.6935 estimate D2E/DX2 ! ! D7 D(2,1,4,17) 59.5022 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0526 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 123.0244 estimate D2E/DX2 ! ! D10 D(5,1,4,17) -120.7799 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.6743 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 56.701 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -59.4926 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.0457 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -123.019 estimate D2E/DX2 ! ! D16 D(6,2,3,16) 120.7874 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -53.9985 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 68.0028 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -175.646 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.4015 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.4002 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.951 estimate D2E/DX2 ! ! D23 D(16,3,12,9) 59.9702 estimate D2E/DX2 ! ! D24 D(16,3,12,13) -178.0285 estimate D2E/DX2 ! ! D25 D(16,3,12,14) -61.6774 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 56.3313 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -71.0496 estimate D2E/DX2 ! ! D28 D(2,3,16,22) 172.8314 estimate D2E/DX2 ! ! D29 D(7,3,16,17) 178.66 estimate D2E/DX2 ! ! D30 D(7,3,16,19) 51.2792 estimate D2E/DX2 ! ! D31 D(7,3,16,22) -64.8399 estimate D2E/DX2 ! ! D32 D(12,3,16,17) -59.7662 estimate D2E/DX2 ! ! D33 D(12,3,16,19) 172.853 estimate D2E/DX2 ! ! D34 D(12,3,16,22) 56.7339 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 175.6522 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -67.9976 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.0032 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.9447 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 56.4056 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.4064 estimate D2E/DX2 ! ! D41 D(17,4,9,10) 61.6847 estimate D2E/DX2 ! ! D42 D(17,4,9,11) 178.0349 estimate D2E/DX2 ! ! D43 D(17,4,9,12) -59.9643 estimate D2E/DX2 ! ! D44 D(1,4,17,16) -56.3388 estimate D2E/DX2 ! ! D45 D(1,4,17,20) 71.0423 estimate D2E/DX2 ! ! D46 D(1,4,17,23) -172.8395 estimate D2E/DX2 ! ! D47 D(8,4,17,16) -178.6679 estimate D2E/DX2 ! ! D48 D(8,4,17,20) -51.2868 estimate D2E/DX2 ! ! D49 D(8,4,17,23) 64.8314 estimate D2E/DX2 ! ! D50 D(9,4,17,16) 59.7581 estimate D2E/DX2 ! ! D51 D(9,4,17,20) -172.8608 estimate D2E/DX2 ! ! D52 D(9,4,17,23) -56.7426 estimate D2E/DX2 ! ! D53 D(4,9,12,3) -0.0038 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -121.479 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 120.5344 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -120.5438 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.981 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0056 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 121.4701 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0051 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9917 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -129.8196 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 104.1893 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -14.4618 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 129.8175 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -104.191 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 14.4602 estimate D2E/DX2 ! ! D68 D(3,16,17,4) 0.0034 estimate D2E/DX2 ! ! D69 D(3,16,17,20) -126.0431 estimate D2E/DX2 ! ! D70 D(3,16,17,23) 120.5471 estimate D2E/DX2 ! ! D71 D(19,16,17,4) 126.0479 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0015 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -113.4083 estimate D2E/DX2 ! ! D74 D(22,16,17,4) -120.5456 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 113.4079 estimate D2E/DX2 ! ! D76 D(22,16,17,23) -0.0018 estimate D2E/DX2 ! ! D77 D(3,16,22,15) -110.2763 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 8.7978 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 129.044 estimate D2E/DX2 ! ! D80 D(4,17,23,15) 110.277 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -8.7947 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -129.0427 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543807 0.226586 0.000000 2 6 0 -0.544056 -1.115190 -0.000526 3 6 0 0.664020 -1.746104 0.668823 4 6 0 0.664452 0.856493 0.669943 5 1 0 -1.306037 0.865069 -0.417035 6 1 0 -1.306548 -1.753053 -0.418033 7 1 0 0.634310 -2.852795 0.658663 8 1 0 0.635120 1.963203 0.660812 9 6 0 0.753873 0.326141 2.123964 10 1 0 1.674563 0.718659 2.593598 11 1 0 -0.091545 0.715355 2.716029 12 6 0 0.753675 -1.217107 2.123306 13 1 0 -0.091784 -1.606626 2.715110 14 1 0 1.674309 -1.610271 2.592515 15 6 0 3.783514 -0.445330 1.046439 16 6 0 1.892477 -1.223251 -0.127502 17 6 0 1.892704 0.333971 -0.126873 18 1 0 4.823648 -0.445320 0.688637 19 1 0 1.946797 -1.673666 -1.137307 20 1 0 1.947130 0.785178 -1.136318 21 1 0 3.659220 -0.445766 2.138407 22 8 0 3.138406 -1.605760 0.493294 23 8 0 3.138698 0.715712 0.494258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341776 0.000000 3 C 2.407836 1.518397 0.000000 4 C 1.518386 2.407811 2.602597 0.000000 5 H 1.078227 2.162295 3.446511 2.250427 0.000000 6 H 2.162290 1.078228 2.250432 3.446486 2.618122 7 H 3.362199 2.200534 1.107136 3.709428 4.329502 8 H 2.200541 3.362191 3.709428 1.107136 2.477043 9 C 2.491005 2.876719 2.533714 1.550305 3.315169 10 H 3.448195 3.874887 3.286489 2.177102 4.239024 11 H 2.796471 3.306861 3.289485 2.185845 3.363554 12 C 2.876828 2.491015 1.550289 2.533780 3.877010 13 H 3.307085 2.796558 2.185860 3.289613 4.170614 14 H 3.874947 3.448204 2.177091 3.286490 4.905829 15 C 4.502467 4.502523 3.400860 3.400741 5.455495 16 C 2.837915 2.442231 1.554547 2.543482 3.830849 17 C 2.442174 2.837927 2.543523 1.554525 3.255488 18 H 5.453004 5.453065 4.358318 4.358208 6.364956 19 H 3.332797 2.794372 2.216499 3.363371 4.188663 20 H 2.794282 3.332781 3.363375 2.216512 3.332694 21 H 4.763431 4.763475 3.580751 3.580628 5.736057 22 O 4.142406 3.747672 2.484571 3.494902 5.165924 23 O 3.747583 4.142426 3.495002 2.484467 4.539651 6 7 8 9 10 6 H 0.000000 7 H 2.477022 0.000000 8 H 4.329496 4.815999 0.000000 9 C 3.876871 3.502433 2.198838 0.000000 10 H 4.905742 4.193016 2.522894 1.105575 0.000000 11 H 4.170326 4.182262 2.511789 1.103068 1.770350 12 C 3.315141 2.198841 3.502473 1.543248 2.194630 13 H 3.363581 2.511797 4.182369 2.190931 2.922618 14 H 4.239020 2.522944 4.192983 2.194638 2.328930 15 C 5.455598 3.982932 3.982728 3.306804 2.862909 16 C 3.255589 2.203736 3.515092 2.960766 3.350058 17 C 3.830882 3.515124 2.203716 2.522551 2.756181 18 H 6.365076 4.831913 4.831721 4.383878 3.860111 19 H 3.332853 2.517633 4.263865 4.007266 4.440381 20 H 4.188672 4.263836 2.517695 3.502002 3.740453 21 H 5.736134 4.139265 4.139034 3.006175 2.345623 22 O 4.539805 2.802310 4.362568 3.475244 3.457895 23 O 5.165974 4.362709 2.802120 2.914635 2.559478 11 12 13 14 15 11 H 0.000000 12 C 2.190919 0.000000 13 H 2.321981 1.103068 0.000000 14 H 2.922676 1.105578 1.770347 0.000000 15 C 4.376163 3.306842 4.376186 2.862898 0.000000 16 C 3.972431 2.522508 3.487795 2.756061 2.357821 17 C 3.487806 2.960834 3.972528 3.350051 2.357781 18 H 5.442114 4.383904 5.442122 3.860078 1.099955 19 H 4.970961 3.501940 4.359062 3.740300 3.106620 20 H 4.359088 4.007322 4.971056 4.440361 3.106587 21 H 3.968638 3.006225 3.968654 2.345668 1.099019 22 O 4.556392 2.914607 3.920535 2.559361 1.438309 23 O 3.920553 3.475330 4.556474 3.457935 1.438301 16 17 18 19 20 16 C 0.000000 17 C 1.557222 0.000000 18 H 3.140545 3.140507 0.000000 19 H 1.107037 2.248224 3.622040 0.000000 20 H 2.248218 1.107036 3.622008 2.458844 0.000000 21 H 2.976610 2.976586 1.859496 3.894924 3.894907 22 O 1.443620 2.387245 2.055437 2.020743 3.129115 23 O 2.387306 1.443617 2.055440 3.129179 2.020752 21 22 23 21 H 0.000000 22 O 2.079238 0.000000 23 O 2.079231 2.321472 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 -2.024502 0.671047 -0.666105 2 6 0 -2.024598 -0.670729 -0.666205 3 6 0 -0.803658 -1.301292 -0.020276 4 6 0 -0.803521 1.301306 -0.019981 5 1 0 -2.794775 1.309310 -1.068440 6 1 0 -2.794986 -1.308812 -1.068606 7 1 0 -0.833425 -2.407989 -0.029509 8 1 0 -0.833160 2.408009 -0.028887 9 6 0 -0.685779 0.771424 1.432193 10 1 0 0.243822 1.164196 1.883712 11 1 0 -1.519571 1.160727 2.040463 12 6 0 -0.685802 -0.771825 1.432023 13 1 0 -1.519546 -1.161254 2.040277 14 1 0 0.243830 -1.164734 1.883365 15 6 0 2.322431 -0.000038 0.296202 16 6 0 0.409019 -0.778548 -0.840502 17 6 0 0.409068 0.778674 -0.840366 18 1 0 3.355411 -0.000021 -0.081758 19 1 0 0.443747 -1.229276 -1.851031 20 1 0 0.443800 1.229568 -1.850820 21 1 0 2.219394 -0.000143 1.390380 22 8 0 1.666830 -1.160717 -0.243930 23 8 0 1.666858 1.160755 -0.243701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9941417 1.1814622 1.0790217 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.825754127742 1.268095589702 -1.258755671971 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 -3.825754127742 1.268095589702 -1.258755671971 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 -3.825754127742 1.268095589702 -1.258755671971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.825754127742 1.268095589702 -1.258755671971 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.825935363271 -1.267493806949 -1.258944668490 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 -3.825935363271 -1.267493806949 -1.258944668490 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 -3.825935363271 -1.267493806949 -1.258944668490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.825935363271 -1.267493806949 -1.258944668490 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.518693294038 -2.459084758345 -0.038315444226 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 -1.518693294038 -2.459084758345 -0.038315444226 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 -1.518693294038 -2.459084758345 -0.038315444226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.518693294038 -2.459084758345 -0.038315444226 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.518434406737 2.459111290740 -0.037758543255 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 -1.518434406737 2.459111290740 -0.037758543255 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 -1.518434406737 2.459111290740 -0.037758543255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.518434406737 2.459111290740 -0.037758543255 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.281358890051 2.474237960721 -2.019058264225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.281358890051 2.474237960721 -2.019058264225 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.281758984459 -2.473296029290 -2.019372553082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.281758984459 -2.473296029290 -2.019372553082 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.574945293365 -4.550440100746 -0.055763448224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.574945293365 -4.550440100746 -0.055763448224 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.574443391699 4.550478120913 -0.054588804656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.574443391699 4.550478120913 -0.054588804656 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.295933826092 1.457779401729 2.706451910344 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.295933826092 1.457779401729 2.706451910344 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.295933826092 1.457779401729 2.706451910344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.295933826092 1.457779401729 2.706451910344 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.460756037491 2.200012477470 3.559699260612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.460756037491 2.200012477470 3.559699260612 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.871573748877 2.193456276187 3.855915955618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.871573748877 2.193456276187 3.855915955618 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.295977225146 -1.458536944515 2.706131114276 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.295977225146 -1.458536944515 2.706131114276 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.295977225146 -1.458536944515 2.706131114276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.295977225146 -1.458536944515 2.706131114276 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.871525130606 -2.194452252212 3.855565322897 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 -2.871525130606 -2.194452252212 3.855565322897 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.460771886840 -2.201027858324 3.559043443305 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 0.460771886840 -2.201027858324 3.559043443305 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.388758144894 -0.000071475859 0.559740099914 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.388758144894 -0.000071475859 0.559740099914 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.388758144894 -0.000071475859 0.559740099914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.388758144894 -0.000071475859 0.559740099914 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.772933113019 -1.471243252810 -1.588317953218 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 0.772933113019 -1.471243252810 -1.588317953218 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 0.772933113019 -1.471243252810 -1.588317953218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.772933113019 -1.471243252810 -1.588317953218 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.773027024770 1.471480113930 -1.588061300940 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 0.773027024770 1.471480113930 -1.588061300940 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 0.773027024770 1.471480113930 -1.588061300940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.773027024770 1.471480113930 -1.588061300940 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.340807118872 -0.000039168572 -0.154500599810 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 6.340807118872 -0.000039168572 -0.154500599810 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.838560963063 -2.322995546217 -3.497940905117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.838560963063 -2.322995546217 -3.497940905117 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.838661045593 2.323546617600 -3.497542629297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.838661045593 2.323546617600 -3.497542629297 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.194046432680 -0.000270251648 2.627437872061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.194046432680 -0.000270251648 2.627437872061 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.149852212841 -2.193437547630 -0.460961498347 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.149852212841 -2.193437547630 -0.460961498347 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.149852212841 -2.193437547630 -0.460961498347 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.149852212841 -2.193437547630 -0.460961498347 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.149905501730 2.193509148677 -0.460527489739 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.149905501730 2.193509148677 -0.460527489739 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.149905501730 2.193509148677 -0.460527489739 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.149905501730 2.193509148677 -0.460527489739 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.7374768996 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= 7.09D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580200234 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -- -19.14770 -19.14769 -10.27778 -10.24088 -10.24071 Alpha occ. eigenvalues -- -10.19390 -10.19387 -10.18568 -10.18486 -10.18313 Alpha occ. eigenvalues -- -10.18294 -1.06622 -0.98045 -0.86136 -0.74845 Alpha occ. eigenvalues -- -0.74784 -0.74114 -0.63776 -0.61364 -0.59070 Alpha occ. eigenvalues -- -0.58745 -0.52506 -0.50625 -0.49427 -0.47916 Alpha occ. eigenvalues -- -0.44900 -0.43179 -0.42942 -0.40680 -0.40350 Alpha occ. eigenvalues -- -0.39627 -0.38379 -0.37325 -0.35183 -0.32835 Alpha occ. eigenvalues -- -0.32258 -0.30256 -0.30189 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23638 Alpha virt. eigenvalues -- 0.01136 0.07738 0.09581 0.10971 0.12310 Alpha virt. eigenvalues -- 0.13183 0.13925 0.14173 0.15467 0.17120 Alpha virt. eigenvalues -- 0.17146 0.17200 0.19770 0.20136 0.21019 Alpha virt. eigenvalues -- 0.21099 0.22314 0.22673 0.24068 0.24211 Alpha virt. eigenvalues -- 0.25356 0.28067 0.31643 0.34201 0.39654 Alpha virt. eigenvalues -- 0.42293 0.48491 0.50032 0.51469 0.53292 Alpha virt. eigenvalues -- 0.54672 0.55418 0.56300 0.59257 0.59896 Alpha virt. eigenvalues -- 0.60454 0.62081 0.63869 0.64149 0.66373 Alpha virt. eigenvalues -- 0.67582 0.67968 0.70853 0.71374 0.76792 Alpha virt. eigenvalues -- 0.79008 0.80364 0.81155 0.83066 0.83112 Alpha virt. eigenvalues -- 0.83950 0.84524 0.85172 0.86041 0.86609 Alpha virt. eigenvalues -- 0.87977 0.89674 0.91155 0.91407 0.92959 Alpha virt. eigenvalues -- 0.93410 0.94241 0.96111 1.02493 1.03932 Alpha virt. eigenvalues -- 1.07436 1.10546 1.10955 1.15847 1.17965 Alpha virt. eigenvalues -- 1.20473 1.22240 1.25681 1.30664 1.33429 Alpha virt. eigenvalues -- 1.37332 1.39316 1.49153 1.50202 1.54123 Alpha virt. eigenvalues -- 1.57845 1.58892 1.63204 1.63880 1.67810 Alpha virt. eigenvalues -- 1.69660 1.71713 1.72710 1.76150 1.77840 Alpha virt. eigenvalues -- 1.79243 1.82105 1.82690 1.86418 1.89901 Alpha virt. eigenvalues -- 1.92566 1.93457 1.96546 1.99101 2.00754 Alpha virt. eigenvalues -- 2.02557 2.04529 2.04583 2.06802 2.10103 Alpha virt. eigenvalues -- 2.11365 2.13026 2.18540 2.19814 2.20806 Alpha virt. eigenvalues -- 2.22976 2.25470 2.30661 2.34859 2.37439 Alpha virt. eigenvalues -- 2.38165 2.40996 2.43194 2.43535 2.44874 Alpha virt. eigenvalues -- 2.47323 2.53106 2.57619 2.60969 2.66573 Alpha virt. eigenvalues -- 2.66669 2.69379 2.69695 2.72737 2.77292 Alpha virt. eigenvalues -- 2.79478 2.82458 2.87033 2.89273 2.91005 Alpha virt. eigenvalues -- 2.99824 3.15405 4.00500 4.17073 4.18228 Alpha virt. eigenvalues -- 4.26625 4.27826 4.41196 4.42354 4.55293 Alpha virt. eigenvalues -- 4.56507 4.71090 5.02444 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14770 -19.14769 -10.27778 -10.24088 -10.24071 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00020 3 2PX -0.00002 0.00002 -0.00001 -0.00006 -0.00008 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 0.00097 -0.00061 0.00013 0.00058 -0.00033 7 3PX 0.00055 -0.00033 0.00030 0.00024 0.00003 8 3PY -0.00029 -0.00003 -0.00029 0.00007 0.00067 9 3PZ 0.00018 -0.00007 0.00012 0.00008 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00002 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 -0.00001 0.00001 -0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00004 -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 0.00008 -0.00008 -0.00023 0.00020 18 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00008 19 2PY -0.00001 0.00002 -0.00005 -0.00002 -0.00004 20 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 21 3S -0.00108 -0.00036 0.00013 0.00058 0.00033 22 3PX -0.00061 -0.00019 0.00030 0.00024 -0.00002 23 3PY -0.00028 0.00010 0.00029 -0.00007 0.00067 24 3PZ -0.00019 -0.00002 0.00012 0.00008 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00002 26 4YY 0.00003 0.00002 -0.00002 -0.00006 0.00014 27 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00011 28 4XY 0.00000 0.00001 0.00001 -0.00001 -0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00007 30 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 31 3 C 1S 0.00001 0.00000 0.00006 0.00129 -0.00121 32 2S 0.00002 0.00003 0.00021 -0.00021 0.00059 33 2PX 0.00004 0.00005 0.00001 -0.00007 -0.00024 34 2PY 0.00001 0.00000 0.00004 -0.00005 0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00026 36 3S 0.00054 0.00014 -0.00132 0.00319 -0.00711 37 3PX -0.00020 -0.00024 -0.00036 0.00176 -0.00260 38 3PY 0.00022 0.00004 -0.00078 0.00058 -0.00240 39 3PZ -0.00002 -0.00027 -0.00060 -0.00054 0.00021 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00012 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00026 43 4XY -0.00002 -0.00002 -0.00003 0.00001 -0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 45 4YZ 0.00001 0.00000 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00000 0.00000 0.00006 0.00128 0.00123 47 2S -0.00001 0.00004 0.00021 -0.00020 -0.00059 48 2PX -0.00002 0.00005 0.00001 -0.00007 0.00024 49 2PY 0.00001 0.00000 -0.00004 0.00005 0.00005 50 2PZ -0.00001 0.00001 0.00003 0.00000 -0.00026 51 3S -0.00049 0.00026 -0.00132 0.00309 0.00715 52 3PX 0.00013 -0.00028 -0.00036 0.00172 0.00263 53 3PY 0.00021 -0.00009 0.00078 -0.00055 -0.00240 54 3PZ -0.00004 -0.00027 -0.00060 -0.00053 -0.00022 55 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 56 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 57 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00026 58 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 59 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 60 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00001 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 62 2S 0.00016 -0.00006 0.00017 0.00000 -0.00011 63 6 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 64 2S -0.00017 -0.00002 0.00017 0.00000 0.00011 65 7 H 1S 0.00002 0.00001 0.00000 -0.00014 0.00010 66 2S 0.00004 0.00002 -0.00023 0.00013 -0.00023 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00011 68 2S -0.00003 0.00002 -0.00023 0.00012 0.00023 69 9 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 70 2S -0.00003 -0.00006 -0.00013 -0.00023 -0.00048 71 2PX -0.00005 0.00002 -0.00010 -0.00012 -0.00014 72 2PY 0.00001 0.00003 0.00005 0.00005 -0.00005 73 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 74 3S 0.00026 0.00034 0.00102 0.00015 0.00085 75 3PX 0.00022 0.00005 0.00031 0.00056 0.00160 76 3PY -0.00015 0.00005 0.00009 -0.00016 -0.00111 77 3PZ -0.00030 0.00001 -0.00053 -0.00027 -0.00037 78 4XX -0.00004 -0.00001 -0.00008 -0.00007 -0.00011 79 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 81 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 82 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00007 83 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 84 10 H 1S -0.00008 0.00004 -0.00009 -0.00002 -0.00018 85 2S 0.00011 -0.00020 -0.00015 -0.00039 -0.00047 86 11 H 1S 0.00003 -0.00002 0.00001 0.00003 0.00008 87 2S 0.00016 -0.00003 0.00018 0.00049 0.00097 88 12 C 1S 0.00001 -0.00001 -0.00006 -0.00011 0.00017 89 2S 0.00002 -0.00007 -0.00013 -0.00023 0.00048 90 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00014 91 2PY 0.00000 -0.00003 -0.00005 -0.00005 -0.00005 92 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 93 3S -0.00017 0.00039 0.00102 0.00016 -0.00085 94 3PX -0.00020 0.00010 0.00031 0.00059 -0.00159 95 3PY -0.00015 -0.00002 -0.00009 0.00018 -0.00111 96 3PZ 0.00029 -0.00006 -0.00053 -0.00028 0.00037 97 4XX 0.00003 -0.00002 -0.00008 -0.00007 0.00011 98 4YY 0.00002 -0.00001 -0.00006 -0.00010 0.00014 99 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 100 4XY -0.00001 0.00000 -0.00004 0.00001 -0.00008 101 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00007 102 4YZ 0.00001 0.00000 0.00002 0.00001 0.00008 103 13 H 1S -0.00004 -0.00001 0.00001 0.00003 -0.00008 104 2S -0.00016 0.00000 0.00018 0.00050 -0.00097 105 14 H 1S 0.00009 0.00002 -0.00009 -0.00003 0.00018 106 2S -0.00015 -0.00017 -0.00015 -0.00040 0.00046 107 15 C 1S 0.00000 0.00002 0.99307 0.00006 0.00000 108 2S 0.00004 0.00032 0.04857 -0.00064 0.00000 109 2PX -0.00002 -0.00018 -0.00075 0.00004 0.00000 110 2PY -0.00041 0.00005 0.00000 0.00000 -0.00017 111 2PZ -0.00002 -0.00018 -0.00045 -0.00004 0.00000 112 3S -0.00034 -0.00287 -0.01428 0.00250 0.00002 113 3PX 0.00007 0.00058 0.00097 -0.00138 -0.00001 114 3PY 0.00112 -0.00013 0.00000 0.00000 0.00003 115 3PZ 0.00007 0.00059 0.00007 -0.00037 0.00000 116 4XX 0.00002 0.00013 -0.00870 0.00005 0.00000 117 4YY 0.00005 0.00042 -0.00875 -0.00005 0.00000 118 4ZZ 0.00001 0.00010 -0.00872 -0.00013 0.00000 119 4XY 0.00016 -0.00002 0.00000 0.00000 0.00002 120 4XZ 0.00001 0.00010 -0.00002 0.00019 0.00000 121 4YZ 0.00016 -0.00002 0.00000 0.00000 -0.00003 122 16 C 1S 0.00001 0.00000 -0.00018 0.70700 -0.69781 123 2S 0.00010 0.00015 -0.00040 0.03526 -0.03629 124 2PX 0.00026 0.00016 -0.00003 0.00036 -0.00026 125 2PY -0.00010 -0.00007 -0.00015 0.00010 0.00002 126 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00053 127 3S -0.00174 -0.00106 0.00131 -0.01067 0.02646 128 3PX -0.00128 -0.00048 0.00068 0.00026 -0.00015 129 3PY 0.00030 0.00034 0.00044 0.00069 0.00518 130 3PZ -0.00047 -0.00014 0.00082 -0.00155 0.00532 131 4XX 0.00021 0.00011 0.00007 -0.00619 0.00583 132 4YY 0.00010 0.00001 -0.00008 -0.00644 0.00572 133 4ZZ 0.00005 0.00003 -0.00007 -0.00611 0.00561 134 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 135 4XZ 0.00008 0.00006 0.00013 0.00005 -0.00002 136 4YZ -0.00004 -0.00004 0.00001 0.00012 0.00003 137 17 C 1S -0.00001 0.00000 -0.00018 0.69742 0.70738 138 2S -0.00006 0.00017 -0.00040 0.03476 0.03677 139 2PX -0.00021 0.00021 -0.00003 0.00036 0.00027 140 2PY -0.00008 0.00010 0.00015 -0.00010 0.00002 141 2PZ -0.00009 0.00009 -0.00001 0.00041 0.00054 142 3S 0.00144 -0.00144 0.00131 -0.01031 -0.02661 143 3PX 0.00114 -0.00076 0.00068 0.00026 0.00015 144 3PY 0.00022 -0.00040 -0.00044 -0.00076 0.00517 145 3PZ 0.00042 -0.00024 0.00082 -0.00148 -0.00534 146 4XX -0.00017 0.00015 0.00007 -0.00611 -0.00591 147 4YY -0.00009 0.00004 -0.00008 -0.00636 -0.00581 148 4ZZ -0.00004 0.00004 -0.00007 -0.00604 -0.00570 149 4XY -0.00005 0.00008 -0.00003 0.00005 -0.00001 150 4XZ -0.00007 0.00007 0.00013 0.00005 0.00002 151 4YZ -0.00002 0.00005 -0.00001 -0.00012 0.00002 152 18 H 1S 0.00002 0.00017 -0.00018 -0.00003 0.00000 153 2S 0.00001 0.00010 0.00240 0.00017 0.00000 154 19 H 1S 0.00009 0.00007 0.00003 -0.00019 -0.00011 155 2S 0.00002 0.00007 0.00018 0.00150 -0.00074 156 20 H 1S -0.00007 0.00009 0.00003 -0.00019 0.00010 157 2S 0.00000 0.00007 0.00018 0.00149 0.00076 158 21 H 1S 0.00002 0.00013 -0.00006 -0.00014 0.00000 159 2S 0.00001 0.00009 0.00291 -0.00029 0.00000 160 22 O 1S 0.77995 0.61413 -0.00009 -0.00008 0.00019 161 2S 0.02017 0.01595 -0.00011 -0.00017 0.00069 162 2PX -0.00023 -0.00017 -0.00009 0.00009 -0.00006 163 2PY 0.00064 0.00049 -0.00001 0.00000 0.00001 164 2PZ 0.00001 0.00003 -0.00005 0.00005 0.00000 165 3S 0.01033 0.00805 0.00179 0.00149 -0.00579 166 3PX -0.00035 -0.00017 0.00063 -0.00068 0.00166 167 3PY 0.00026 0.00035 -0.00004 -0.00028 -0.00067 168 3PZ -0.00009 -0.00007 0.00037 -0.00027 0.00014 169 4XX -0.00648 -0.00508 -0.00023 -0.00038 0.00051 170 4YY -0.00648 -0.00516 -0.00051 -0.00007 0.00049 171 4ZZ -0.00646 -0.00506 -0.00006 -0.00022 0.00046 172 4XY -0.00001 0.00000 -0.00018 0.00006 -0.00008 173 4XZ -0.00001 -0.00005 -0.00016 -0.00022 0.00027 174 4YZ -0.00002 -0.00001 -0.00019 0.00003 -0.00009 175 23 O 1S -0.61412 0.77995 -0.00009 -0.00007 -0.00019 176 2S -0.01587 0.02023 -0.00011 -0.00016 -0.00070 177 2PX 0.00018 -0.00022 -0.00009 0.00009 0.00006 178 2PY 0.00051 -0.00063 0.00001 0.00000 0.00001 179 2PZ -0.00001 0.00003 -0.00005 0.00005 0.00000 180 3S -0.00816 0.01025 0.00179 0.00141 0.00581 181 3PX 0.00030 -0.00025 0.00063 -0.00065 -0.00167 182 3PY 0.00017 -0.00040 0.00004 0.00029 -0.00067 183 3PZ 0.00007 -0.00009 0.00037 -0.00027 -0.00015 184 4XX 0.00511 -0.00646 -0.00023 -0.00037 -0.00051 185 4YY 0.00509 -0.00654 -0.00051 -0.00006 -0.00049 186 4ZZ 0.00509 -0.00644 -0.00006 -0.00021 -0.00046 187 4XY -0.00001 0.00000 0.00018 -0.00006 -0.00008 188 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 189 4YZ -0.00002 0.00002 0.00019 -0.00003 -0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19390 -10.19387 -10.18568 -10.18486 -10.18313 1 1 C 1S -0.00884 0.01079 0.70143 0.70260 0.00171 2 2S -0.00008 0.00031 0.03481 0.03589 -0.00021 3 2PX -0.00016 -0.00002 0.00027 0.00036 -0.00008 4 2PY 0.00007 0.00000 0.00016 -0.00027 0.00008 5 2PZ -0.00011 0.00000 0.00011 0.00016 -0.00008 6 3S -0.01252 0.00351 -0.00693 -0.01875 0.00060 7 3PX -0.00619 0.00163 -0.00104 -0.00335 0.00053 8 3PY 0.00265 0.00023 -0.00036 0.00527 -0.00029 9 3PZ -0.00317 0.00084 -0.00047 -0.00163 0.00034 10 4XX 0.00013 -0.00023 -0.00665 -0.00636 -0.00014 11 4YY 0.00013 -0.00013 -0.00656 -0.00609 -0.00010 12 4ZZ 0.00016 -0.00023 -0.00669 -0.00644 -0.00006 13 4XY 0.00011 -0.00016 -0.00012 -0.00002 0.00005 14 4XZ -0.00004 0.00000 0.00005 0.00008 0.00007 15 4YZ 0.00006 -0.00009 -0.00006 -0.00002 -0.00003 16 2 C 1S 0.00997 0.00975 0.70220 -0.70183 0.00171 17 2S 0.00011 0.00030 0.03484 -0.03585 -0.00021 18 2PX 0.00016 -0.00003 0.00027 -0.00036 -0.00007 19 2PY 0.00007 -0.00001 -0.00016 -0.00027 -0.00008 20 2PZ 0.00011 -0.00002 0.00011 -0.00016 -0.00008 21 3S 0.01283 0.00212 -0.00695 0.01874 0.00059 22 3PX 0.00633 0.00094 -0.00104 0.00335 0.00053 23 3PY 0.00261 -0.00052 0.00035 0.00527 0.00029 24 3PZ 0.00325 0.00049 -0.00047 0.00163 0.00034 25 4XX -0.00016 -0.00021 -0.00666 0.00635 -0.00014 26 4YY -0.00014 -0.00012 -0.00656 0.00608 -0.00010 27 4ZZ -0.00018 -0.00021 -0.00670 0.00643 -0.00006 28 4XY 0.00012 0.00015 0.00012 -0.00002 -0.00005 29 4XZ 0.00004 0.00000 0.00005 -0.00008 0.00007 30 4YZ 0.00007 0.00008 0.00006 -0.00002 0.00003 31 3 C 1S 0.74028 0.66235 -0.01037 0.00954 -0.00638 32 2S 0.03998 0.03334 -0.00044 0.00039 -0.00039 33 2PX 0.00002 -0.00001 0.00007 0.00012 -0.00001 34 2PY 0.00087 0.00018 0.00000 0.00001 0.00001 35 2PZ 0.00013 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1.03007 181 3PX 0.49393 182 3PY 0.56863 183 3PZ 0.63252 184 4XX 0.00469 185 4YY -0.00282 186 4ZZ -0.01069 187 4XY 0.00740 188 4XZ 0.00340 189 4YZ 0.00503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981191 0.652254 -0.049765 0.344281 0.367557 -0.047113 2 C 0.652254 4.981184 0.344288 -0.049771 -0.047113 0.367559 3 C -0.049765 0.344288 5.067938 0.009307 0.005346 -0.044140 4 C 0.344281 -0.049771 0.009307 5.067918 -0.044140 0.005346 5 H 0.367557 -0.047113 0.005346 -0.044140 0.592606 -0.006046 6 H -0.047113 0.367559 -0.044140 0.005346 -0.006046 0.592606 7 H 0.006491 -0.034241 0.369540 -0.000020 -0.000116 -0.006161 8 H -0.034240 0.006491 -0.000020 0.369541 -0.006161 -0.000116 9 C -0.025658 -0.032683 -0.040481 0.345366 0.003697 -0.000191 10 H 0.005063 0.000845 0.001460 -0.033283 -0.000193 0.000020 11 H -0.004425 0.002095 0.001681 -0.030069 0.000458 -0.000007 12 C -0.032678 -0.025659 0.345354 -0.040476 -0.000191 0.003697 13 H 0.002094 -0.004424 -0.030067 0.001682 -0.000006 0.000458 14 H 0.000845 0.005063 -0.033285 0.001459 0.000020 -0.000193 15 C -0.000137 -0.000137 0.001161 0.001161 0.000001 0.000001 16 C -0.017410 -0.037024 0.344451 -0.045853 0.000003 0.002482 17 C -0.037030 -0.017408 -0.045856 0.344460 0.002483 0.000003 18 H 0.000016 0.000016 -0.000412 -0.000412 0.000000 0.000000 19 H 0.001225 0.001982 -0.057989 0.003071 0.000005 0.000285 20 H 0.001982 0.001225 0.003071 -0.057985 0.000286 0.000005 21 H -0.000089 -0.000089 0.002219 0.002219 0.000000 0.000000 22 O 0.000883 0.002628 -0.046553 -0.001119 0.000003 -0.000059 23 O 0.002629 0.000883 -0.001119 -0.046564 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.006491 -0.034240 -0.025658 0.005063 -0.004425 -0.032678 2 C -0.034241 0.006491 -0.032683 0.000845 0.002095 -0.025659 3 C 0.369540 -0.000020 -0.040481 0.001460 0.001681 0.345354 4 C -0.000020 0.369541 0.345366 -0.033283 -0.030069 -0.040476 5 H -0.000116 -0.006161 0.003697 -0.000193 0.000458 -0.000191 6 H -0.006161 -0.000116 -0.000191 0.000020 -0.000007 0.003697 7 H 0.609018 0.000001 0.005138 -0.000137 -0.000147 -0.040521 8 H 0.000001 0.609013 -0.040522 -0.001165 -0.002468 0.005137 9 C 0.005138 -0.040522 5.089600 0.360889 0.367803 0.355914 10 H -0.000137 -0.001165 0.360889 0.591163 -0.035535 -0.033848 11 H -0.000147 -0.002468 0.367803 -0.035535 0.594109 -0.031099 12 C -0.040521 0.005137 0.355914 -0.033848 -0.031099 5.089596 13 H -0.002468 -0.000147 -0.031098 0.004332 -0.011356 0.367804 14 H -0.001165 -0.000137 -0.033848 -0.010956 0.004333 0.360891 15 C -0.000348 -0.000348 0.000707 -0.000710 0.000017 0.000706 16 C -0.035187 0.005096 -0.024452 0.002745 0.000196 -0.025432 17 C 0.005095 -0.035187 -0.025430 -0.010573 0.004431 -0.024448 18 H -0.000002 -0.000002 0.000130 0.000140 -0.000001 0.000130 19 H -0.004845 -0.000131 0.000052 -0.000035 0.000008 0.005668 20 H -0.000131 -0.004845 0.005667 0.000280 -0.000134 0.000052 21 H 0.000065 0.000065 -0.000621 -0.000092 -0.000016 -0.000621 22 O 0.000832 -0.000068 0.001006 -0.000430 -0.000017 -0.002721 23 O -0.000068 0.000832 -0.002719 0.011116 0.000215 0.001005 13 14 15 16 17 18 1 C 0.002094 0.000845 -0.000137 -0.017410 -0.037030 0.000016 2 C -0.004424 0.005063 -0.000137 -0.037024 -0.017408 0.000016 3 C -0.030067 -0.033285 0.001161 0.344451 -0.045856 -0.000412 4 C 0.001682 0.001459 0.001161 -0.045853 0.344460 -0.000412 5 H -0.000006 0.000020 0.000001 0.000003 0.002483 0.000000 6 H 0.000458 -0.000193 0.000001 0.002482 0.000003 0.000000 7 H -0.002468 -0.001165 -0.000348 -0.035187 0.005095 -0.000002 8 H -0.000147 -0.000137 -0.000348 0.005096 -0.035187 -0.000002 9 C -0.031098 -0.033848 0.000707 -0.024452 -0.025430 0.000130 10 H 0.004332 -0.010956 -0.000710 0.002745 -0.010573 0.000140 11 H -0.011356 0.004333 0.000017 0.000196 0.004431 -0.000001 12 C 0.367804 0.360891 0.000706 -0.025432 -0.024448 0.000130 13 H 0.594111 -0.035537 0.000017 0.004432 0.000196 -0.000001 14 H -0.035537 0.591159 -0.000710 -0.010575 0.002745 0.000140 15 C 0.000017 -0.000710 4.657211 -0.053285 -0.053282 0.371115 16 C 0.004432 -0.010575 -0.053285 4.901613 0.326324 0.002300 17 C 0.000196 0.002745 -0.053282 0.326324 4.901617 0.002300 18 H -0.000001 0.000140 0.371115 0.002300 0.002300 0.611395 19 H -0.000134 0.000281 0.005659 0.374797 -0.034665 0.000299 20 H 0.000008 -0.000035 0.005659 -0.034669 0.374796 0.000299 21 H -0.000016 -0.000092 0.349645 0.002944 0.002945 -0.063379 22 O 0.000216 0.011119 0.253869 0.218081 -0.030660 -0.035672 23 O -0.000017 -0.000430 0.253864 -0.030655 0.218077 -0.035672 19 20 21 22 23 1 C 0.001225 0.001982 -0.000089 0.000883 0.002629 2 C 0.001982 0.001225 -0.000089 0.002628 0.000883 3 C -0.057989 0.003071 0.002219 -0.046553 -0.001119 4 C 0.003071 -0.057985 0.002219 -0.001119 -0.046564 5 H 0.000005 0.000286 0.000000 0.000003 -0.000059 6 H 0.000285 0.000005 0.000000 -0.000059 0.000003 7 H -0.004845 -0.000131 0.000065 0.000832 -0.000068 8 H -0.000131 -0.004845 0.000065 -0.000068 0.000832 9 C 0.000052 0.005667 -0.000621 0.001006 -0.002719 10 H -0.000035 0.000280 -0.000092 -0.000430 0.011116 11 H 0.000008 -0.000134 -0.000016 -0.000017 0.000215 12 C 0.005668 0.000052 -0.000621 -0.002721 0.001005 13 H -0.000134 0.000008 -0.000016 0.000216 -0.000017 14 H 0.000281 -0.000035 -0.000092 0.011119 -0.000430 15 C 0.005659 0.005659 0.349645 0.253869 0.253864 16 C 0.374797 -0.034669 0.002944 0.218081 -0.030655 17 C -0.034665 0.374796 0.002945 -0.030660 0.218077 18 H 0.000299 0.000299 -0.063379 -0.035672 -0.035672 19 H 0.610686 -0.005325 -0.000558 -0.044836 0.002494 20 H -0.005325 0.610685 -0.000558 0.002494 -0.044836 21 H -0.000558 -0.000558 0.678034 -0.051167 -0.051169 22 O -0.044836 0.002494 -0.051167 8.288007 -0.044443 23 O 0.002494 -0.044836 -0.051169 -0.044443 8.288017 Mulliken charges: 1 1 C -0.117963 2 C -0.117961 3 C -0.146129 4 C -0.146120 5 H 0.131562 6 H 0.131562 7 H 0.129380 8 H 0.129382 9 C -0.278266 10 H 0.148904 11 H 0.139926 12 C -0.278260 13 H 0.139924 14 H 0.148908 15 C 0.208164 16 C 0.129077 17 C 0.129067 18 H 0.147274 19 H 0.142007 20 H 0.142007 21 H 0.130330 22 O -0.521392 23 O -0.521383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013599 2 C 0.013601 3 C -0.016749 4 C -0.016737 9 C 0.010564 12 C 0.010572 15 C 0.485768 16 C 0.271083 17 C 0.271074 22 O -0.521392 23 O -0.521383 Electronic spatial extent (au): = 1327.5928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3018 Y= 0.0000 Z= 0.0452 Tot= 1.3026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3760 YY= -66.7826 ZZ= -63.3155 XY= -0.0001 XZ= 1.9431 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4487 YY= -1.9579 ZZ= 1.5092 XY= -0.0001 XZ= 1.9431 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9934 YYY= 0.0015 ZZZ= -2.4735 XYY= -9.6656 XXY= -0.0008 XXZ= 1.0688 XZZ= 6.4285 YZZ= -0.0002 YYZ= -2.6632 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.0105 YYYY= -451.2646 ZZZZ= -383.8079 XXXY= 0.0002 XXXZ= 14.6459 YYYX= -0.0014 YYYZ= 0.0004 ZZZX= -8.0198 ZZZY= 0.0013 XXYY= -234.5943 XXZZ= -209.1414 YYZZ= -136.6984 XXYZ= -0.0016 YYXZ= 4.2658 ZZXY= 0.0014 N-N= 6.747374768996D+02 E-N=-2.514642671114D+03 KE= 4.957972559236D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147695 29.026749 2 O -19.147691 29.026718 3 O -10.277784 15.889675 4 O -10.240885 15.887553 5 O -10.240706 15.896303 6 O -10.193903 15.895431 7 O -10.193875 15.886215 8 O -10.185684 15.874827 9 O -10.184856 15.888794 10 O -10.183132 15.882869 11 O -10.182937 15.889420 12 O -1.066219 2.261498 13 O -0.980453 2.722203 14 O -0.861360 1.371966 15 O -0.748452 1.546519 16 O -0.747837 1.508278 17 O -0.741137 1.540267 18 O -0.637761 1.726056 19 O -0.613640 1.555062 20 O -0.590697 1.502550 21 O -0.587446 1.472828 22 O -0.525061 0.985011 23 O -0.506246 1.065586 24 O -0.494271 1.515548 25 O -0.479162 1.458968 26 O -0.449001 1.092839 27 O -0.431792 1.549749 28 O -0.429416 1.420656 29 O -0.406800 1.369579 30 O -0.403497 1.304164 31 O -0.396267 1.170941 32 O -0.383792 1.208143 33 O -0.373247 1.545455 34 O -0.351832 1.597286 35 O -0.328349 2.263921 36 O -0.322576 1.548338 37 O -0.302555 1.494609 38 O -0.301891 1.540785 39 O -0.260852 1.604888 40 O -0.259797 2.117595 41 O -0.236377 1.792790 42 V 0.011357 1.424807 43 V 0.077377 0.938098 44 V 0.095811 1.084136 45 V 0.109706 1.082004 46 V 0.123095 1.951548 47 V 0.131827 1.212969 48 V 0.139254 1.390845 49 V 0.141728 1.036608 50 V 0.154669 1.155214 51 V 0.171205 1.630169 52 V 0.171457 1.270783 53 V 0.172002 1.332992 54 V 0.197697 2.084446 55 V 0.201356 1.229288 56 V 0.210190 1.397817 57 V 0.210988 1.722400 58 V 0.223142 1.646854 59 V 0.226729 1.210437 60 V 0.240677 1.699047 61 V 0.242105 1.596094 62 V 0.253556 1.636197 63 V 0.280671 1.691429 64 V 0.316427 2.601246 65 V 0.342013 1.866176 66 V 0.396541 2.110167 67 V 0.422928 2.117841 68 V 0.484913 1.673275 69 V 0.500324 1.924417 70 V 0.514690 1.800312 71 V 0.532925 1.873361 72 V 0.546718 2.570266 73 V 0.554184 1.968408 74 V 0.563004 2.297355 75 V 0.592574 2.296827 76 V 0.598959 2.432685 77 V 0.604543 2.319170 78 V 0.620806 2.235449 79 V 0.638689 2.545389 80 V 0.641488 2.244705 81 V 0.663729 2.349109 82 V 0.675819 2.501551 83 V 0.679676 2.657679 84 V 0.708527 2.399132 85 V 0.713738 2.257210 86 V 0.767920 2.242691 87 V 0.790085 2.046457 88 V 0.803640 2.672456 89 V 0.811551 2.280654 90 V 0.830662 2.468276 91 V 0.831123 2.686297 92 V 0.839496 2.680503 93 V 0.845244 2.770996 94 V 0.851724 2.510586 95 V 0.860413 2.575905 96 V 0.866092 2.692490 97 V 0.879773 2.608168 98 V 0.896736 2.572339 99 V 0.911549 2.645350 100 V 0.914067 2.400831 101 V 0.929587 2.613837 102 V 0.934102 2.808307 103 V 0.942412 2.778383 104 V 0.961107 2.423634 105 V 1.024930 2.575016 106 V 1.039324 2.762018 107 V 1.074361 2.339651 108 V 1.105462 2.815195 109 V 1.109551 3.124067 110 V 1.158472 2.397501 111 V 1.179647 2.545588 112 V 1.204734 2.596696 113 V 1.222404 2.313296 114 V 1.256814 2.498444 115 V 1.306644 2.574570 116 V 1.334289 2.546811 117 V 1.373318 3.001651 118 V 1.393158 2.861720 119 V 1.491530 2.672282 120 V 1.502023 2.631313 121 V 1.541227 2.731078 122 V 1.578454 2.731608 123 V 1.588924 2.711266 124 V 1.632039 2.832268 125 V 1.638801 2.948289 126 V 1.678099 2.896368 127 V 1.696602 2.991121 128 V 1.717133 3.032144 129 V 1.727096 2.954288 130 V 1.761502 3.047979 131 V 1.778395 3.050728 132 V 1.792434 3.063131 133 V 1.821047 3.292174 134 V 1.826898 3.014609 135 V 1.864184 3.330260 136 V 1.899010 3.243044 137 V 1.925664 3.299247 138 V 1.934571 3.394933 139 V 1.965460 3.824431 140 V 1.991010 3.464266 141 V 2.007540 3.680004 142 V 2.025566 3.464122 143 V 2.045289 3.711331 144 V 2.045826 3.448099 145 V 2.068015 3.475453 146 V 2.101034 3.523789 147 V 2.113648 3.548126 148 V 2.130260 3.546487 149 V 2.185396 3.458557 150 V 2.198140 3.721146 151 V 2.208060 4.031806 152 V 2.229755 3.696897 153 V 2.254695 3.656560 154 V 2.306609 3.765839 155 V 2.348589 3.722128 156 V 2.374386 3.813041 157 V 2.381653 3.766352 158 V 2.409963 3.742541 159 V 2.431939 3.964272 160 V 2.435346 3.895647 161 V 2.448741 3.871382 162 V 2.473230 3.929766 163 V 2.531065 3.951268 164 V 2.576193 4.018350 165 V 2.609690 4.261985 166 V 2.665731 4.194986 167 V 2.666691 4.149531 168 V 2.693785 4.230744 169 V 2.696947 4.167137 170 V 2.727373 4.244605 171 V 2.772921 4.447676 172 V 2.794778 4.322989 173 V 2.824584 4.368356 174 V 2.870334 4.581620 175 V 2.892726 4.660028 176 V 2.910048 4.618260 177 V 2.998242 4.598851 178 V 3.154050 5.079241 179 V 4.004999 10.784798 180 V 4.170728 10.161466 181 V 4.182285 10.572374 182 V 4.266250 10.317239 183 V 4.278263 10.253568 184 V 4.411961 10.669701 185 V 4.423544 10.540164 186 V 4.552935 10.542841 187 V 4.565071 10.640923 188 V 4.710898 11.100828 189 V 5.024441 12.091705 Total kinetic energy from orbitals= 4.957972559236D+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 0.004501781 -0.001370479 0.004491462 2 6 0.004509233 0.001361995 0.004483093 3 6 -0.001205781 -0.002230616 -0.005253773 4 6 -0.001212476 0.002235225 -0.005256198 5 1 -0.006791281 -0.000369916 -0.003616581 6 1 -0.006788206 0.000374666 -0.003618696 7 1 0.000619348 0.008596793 -0.001192496 8 1 0.000614987 -0.008596119 -0.001201367 9 6 0.002825641 0.007559685 0.007407581 10 1 -0.005871154 -0.001217484 -0.003186613 11 1 0.003570765 -0.000761651 -0.004193140 12 6 0.002822608 -0.007561801 0.007399975 13 1 0.003568933 0.000765680 -0.004193088 14 1 -0.005872106 0.001222931 -0.003186396 15 6 -0.019517604 0.000009071 -0.021797904 16 6 0.013023279 -0.007992095 0.001697043 17 6 0.013017959 0.007995827 0.001713124 18 1 -0.000727873 -0.000004332 0.009708255 19 1 -0.006958236 0.006422657 0.005996396 20 1 -0.006961261 -0.006423258 0.005992250 21 1 0.007345709 -0.000001051 -0.000226304 22 8 0.002742165 0.013422183 0.004025452 23 8 0.002743569 -0.013437911 0.004007926 ------------------------------------------------------------------- Cartesian Forces: Max 0.021797904 RMS 0.006542662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012660707 RMS 0.002993687 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 --- 0.00362 0.00610 0.01166 0.01224 0.01607 Eigenvalues --- 0.01882 0.01899 0.02737 0.03121 0.03624 Eigenvalues --- 0.03956 0.04322 0.04386 0.04912 0.04959 Eigenvalues --- 0.05134 0.05216 0.05501 0.06841 0.07130 Eigenvalues --- 0.07688 0.07739 0.07845 0.07848 0.08264 Eigenvalues --- 0.08396 0.08752 0.09657 0.10090 0.10427 Eigenvalues --- 0.11568 0.12008 0.12037 0.15998 0.16000 Eigenvalues --- 0.16267 0.19001 0.20828 0.23741 0.24101 Eigenvalues --- 0.25528 0.25807 0.27097 0.27758 0.27770 Eigenvalues --- 0.29890 0.32905 0.32905 0.32916 0.32916 Eigenvalues --- 0.33073 0.33073 0.33345 0.33345 0.33687 Eigenvalues --- 0.33791 0.36209 0.36209 0.36287 0.36316 Eigenvalues --- 0.39177 0.39492 0.51021 RFO step: Lambda=-7.56494412D-03 EMin= 3.61621400D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02164850 RMS(Int)= 0.00056585 Iteration 2 RMS(Cart)= 0.00048988 RMS(Int)= 0.00026057 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53559 -0.00451 0.00000 -0.00971 -0.00968 2.52591 R2 2.86933 0.00028 0.00000 -0.00051 -0.00050 2.86883 R3 2.03755 0.00598 0.00000 0.01618 0.01618 2.05373 R4 2.86935 0.00028 0.00000 -0.00054 -0.00053 2.86883 R5 2.03756 0.00598 0.00000 0.01618 0.01618 2.05373 R6 2.09218 -0.00860 0.00000 -0.02555 -0.02555 2.06664 R7 2.92962 -0.00058 0.00000 0.00018 0.00010 2.92972 R8 2.93767 -0.00157 0.00000 -0.00653 -0.00645 2.93121 R9 2.09218 -0.00860 0.00000 -0.02555 -0.02555 2.06664 R10 2.92965 -0.00058 0.00000 0.00015 0.00007 2.92972 R11 2.93763 -0.00157 0.00000 -0.00649 -0.00642 2.93121 R12 2.08923 -0.00667 0.00000 -0.01973 -0.01973 2.06951 R13 2.08450 -0.00526 0.00000 -0.01541 -0.01541 2.06908 R14 2.91632 0.00372 0.00000 0.01915 0.01892 2.93523 R15 2.08450 -0.00526 0.00000 -0.01541 -0.01541 2.06908 R16 2.08924 -0.00668 0.00000 -0.01973 -0.01973 2.06950 R17 2.07861 -0.00385 0.00000 -0.01116 -0.01116 2.06745 R18 2.07685 -0.00106 0.00000 -0.00306 -0.00306 2.07378 R19 2.71801 -0.01266 0.00000 -0.03282 -0.03267 2.68534 R20 2.71800 -0.01266 0.00000 -0.03281 -0.03265 2.68534 R21 2.94272 -0.00443 0.00000 -0.01571 -0.01568 2.92704 R22 2.09200 -0.00842 0.00000 -0.02502 -0.02502 2.06698 R23 2.72805 -0.00525 0.00000 -0.01264 -0.01269 2.71536 R24 2.09200 -0.00842 0.00000 -0.02502 -0.02502 2.06698 R25 2.72804 -0.00525 0.00000 -0.01263 -0.01268 2.71536 A1 1.99893 0.00003 0.00000 -0.00473 -0.00484 1.99409 A2 2.20418 -0.00495 0.00000 -0.02713 -0.02708 2.17710 A3 2.08006 0.00493 0.00000 0.03188 0.03193 2.11199 A4 1.99895 0.00003 0.00000 -0.00474 -0.00485 1.99410 A5 2.20417 -0.00495 0.00000 -0.02711 -0.02707 2.17710 A6 2.08005 0.00493 0.00000 0.03188 0.03193 2.11198 A7 1.97137 -0.00066 0.00000 -0.01035 -0.01023 1.96115 A8 1.89422 -0.00001 0.00000 -0.00207 -0.00216 1.89205 A9 1.83710 0.00145 0.00000 0.02123 0.02121 1.85830 A10 1.92970 0.00003 0.00000 0.00471 0.00459 1.93429 A11 1.93126 -0.00047 0.00000 -0.01201 -0.01205 1.91921 A12 1.89666 -0.00027 0.00000 -0.00055 -0.00042 1.89625 A13 1.97140 -0.00066 0.00000 -0.01036 -0.01023 1.96117 A14 1.89420 -0.00001 0.00000 -0.00207 -0.00217 1.89203 A15 1.83706 0.00144 0.00000 0.02127 0.02125 1.85831 A16 1.92968 0.00003 0.00000 0.00470 0.00458 1.93425 A17 1.93126 -0.00047 0.00000 -0.01200 -0.01204 1.91922 A18 1.89672 -0.00027 0.00000 -0.00058 -0.00045 1.89627 A19 1.90179 0.00007 0.00000 -0.00070 -0.00063 1.90116 A20 1.91611 -0.00092 0.00000 -0.01460 -0.01457 1.90154 A21 1.91951 -0.00135 0.00000 -0.00985 -0.00988 1.90963 A22 1.85978 -0.00020 0.00000 0.00213 0.00199 1.86177 A23 1.93406 0.00102 0.00000 0.01399 0.01396 1.94802 A24 1.93155 0.00139 0.00000 0.00909 0.00893 1.94048 A25 1.91945 -0.00135 0.00000 -0.00981 -0.00984 1.90961 A26 1.91615 -0.00092 0.00000 -0.01460 -0.01457 1.90158 A27 1.90179 0.00007 0.00000 -0.00071 -0.00065 1.90114 A28 1.93156 0.00139 0.00000 0.00907 0.00892 1.94049 A29 1.93406 0.00102 0.00000 0.01398 0.01394 1.94801 A30 1.85978 -0.00020 0.00000 0.00214 0.00199 1.86177 A31 2.01545 -0.00807 0.00000 -0.07555 -0.07547 1.93998 A32 1.87448 0.00170 0.00000 0.02280 0.02217 1.89664 A33 1.87449 0.00170 0.00000 0.02281 0.02218 1.89666 A34 1.90823 0.00109 0.00000 0.01040 0.01026 1.91849 A35 1.90823 0.00109 0.00000 0.01040 0.01026 1.91849 A36 1.87817 0.00323 0.00000 0.01476 0.01455 1.89271 A37 1.91372 0.00025 0.00000 -0.00269 -0.00280 1.91092 A38 1.94894 -0.00253 0.00000 -0.03359 -0.03489 1.91405 A39 1.95262 0.00274 0.00000 0.02810 0.02805 1.98067 A40 1.99021 -0.00119 0.00000 -0.03105 -0.03202 1.95819 A41 1.83865 -0.00152 0.00000 -0.00127 -0.00137 1.83729 A42 1.81533 0.00258 0.00000 0.04641 0.04698 1.86231 A43 1.91370 0.00025 0.00000 -0.00266 -0.00278 1.91092 A44 1.94898 -0.00253 0.00000 -0.03363 -0.03492 1.91406 A45 1.95253 0.00274 0.00000 0.02819 0.02814 1.98067 A46 1.99020 -0.00119 0.00000 -0.03105 -0.03202 1.95818 A47 1.83872 -0.00153 0.00000 -0.00134 -0.00144 1.83728 A48 1.81535 0.00258 0.00000 0.04641 0.04699 1.86233 A49 1.91633 -0.00011 0.00000 -0.00717 -0.00700 1.90934 A50 1.91630 -0.00011 0.00000 -0.00713 -0.00696 1.90934 D1 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D2 3.13622 0.00112 0.00000 0.00481 0.00463 3.14085 D3 -3.13634 -0.00112 0.00000 -0.00471 -0.00454 -3.14088 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D5 -3.13575 -0.00133 0.00000 -0.01533 -0.01528 3.13215 D6 -0.98949 -0.00175 0.00000 -0.01780 -0.01784 -1.00732 D7 1.03851 -0.00133 0.00000 -0.00865 -0.00847 1.03003 D8 0.00092 -0.00033 0.00000 -0.01108 -0.01103 -0.01011 D9 2.14718 -0.00074 0.00000 -0.01355 -0.01359 2.13359 D10 -2.10801 -0.00033 0.00000 -0.00440 -0.00423 -2.11223 D11 3.13591 0.00133 0.00000 0.01520 0.01515 -3.13213 D12 0.98962 0.00174 0.00000 0.01765 0.01769 1.00731 D13 -1.03834 0.00132 0.00000 0.00848 0.00830 -1.03004 D14 -0.00080 0.00033 0.00000 0.01102 0.01098 0.01018 D15 -2.14709 0.00074 0.00000 0.01348 0.01352 -2.13357 D16 2.10814 0.00032 0.00000 0.00431 0.00413 2.11227 D17 -0.94245 -0.00088 0.00000 -0.01409 -0.01414 -0.95659 D18 1.18687 -0.00062 0.00000 -0.01871 -0.01868 1.16819 D19 -3.06560 -0.00134 0.00000 -0.02475 -0.02475 -3.09035 D20 -3.11369 -0.00007 0.00000 -0.00279 -0.00284 -3.11653 D21 -0.98437 0.00019 0.00000 -0.00740 -0.00738 -0.99175 D22 1.04634 -0.00052 0.00000 -0.01344 -0.01345 1.03289 D23 1.04668 0.00067 0.00000 0.00950 0.00949 1.05617 D24 -3.10718 0.00093 0.00000 0.00489 0.00495 -3.10224 D25 -1.07647 0.00022 0.00000 -0.00115 -0.00113 -1.07760 D26 0.98317 -0.00106 0.00000 -0.00570 -0.00559 0.97758 D27 -1.24005 0.00221 0.00000 0.06243 0.06202 -1.17803 D28 3.01648 -0.00114 0.00000 0.00788 0.00802 3.02449 D29 3.11821 -0.00123 0.00000 -0.01181 -0.01174 3.10647 D30 0.89499 0.00204 0.00000 0.05632 0.05587 0.95086 D31 -1.13167 -0.00131 0.00000 0.00177 0.00187 -1.12980 D32 -1.04312 -0.00166 0.00000 -0.01388 -0.01385 -1.05697 D33 3.01685 0.00161 0.00000 0.05425 0.05376 3.07061 D34 0.99019 -0.00174 0.00000 -0.00029 -0.00024 0.98995 D35 3.06571 0.00134 0.00000 0.02473 0.02474 3.09044 D36 -1.18678 0.00062 0.00000 0.01870 0.01867 -1.16811 D37 0.94253 0.00088 0.00000 0.01407 0.01411 0.95665 D38 -1.04623 0.00052 0.00000 0.01341 0.01343 -1.03281 D39 0.98446 -0.00019 0.00000 0.00737 0.00736 0.99182 D40 3.11378 0.00007 0.00000 0.00275 0.00281 3.11658 D41 1.07660 -0.00021 0.00000 0.00112 0.00109 1.07769 D42 3.10730 -0.00093 0.00000 -0.00492 -0.00498 3.10231 D43 -1.04657 -0.00067 0.00000 -0.00954 -0.00953 -1.05611 D44 -0.98330 0.00106 0.00000 0.00582 0.00571 -0.97759 D45 1.23992 -0.00221 0.00000 -0.06233 -0.06192 1.17800 D46 -3.01662 0.00115 0.00000 -0.00774 -0.00788 -3.02449 D47 -3.11834 0.00123 0.00000 0.01190 0.01182 -3.10652 D48 -0.89512 -0.00204 0.00000 -0.05625 -0.05580 -0.95093 D49 1.13152 0.00132 0.00000 -0.00167 -0.00176 1.12976 D50 1.04298 0.00166 0.00000 0.01399 0.01396 1.05694 D51 -3.01699 -0.00161 0.00000 -0.05416 -0.05366 -3.07065 D52 -0.99035 0.00175 0.00000 0.00043 0.00038 -0.98997 D53 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D54 -2.12021 0.00113 0.00000 0.01891 0.01898 -2.10123 D55 2.10372 -0.00013 0.00000 0.00174 0.00169 2.10542 D56 -2.10389 0.00014 0.00000 -0.00169 -0.00164 -2.10553 D57 2.05916 0.00127 0.00000 0.01720 0.01731 2.07647 D58 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00007 D59 2.12005 -0.00113 0.00000 -0.01887 -0.01894 2.10111 D60 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D61 -2.05934 -0.00127 0.00000 -0.01716 -0.01728 -2.07662 D62 -2.26578 -0.00491 0.00000 -0.05366 -0.05406 -2.31984 D63 1.81845 0.00326 0.00000 0.01821 0.01833 1.83678 D64 -0.25241 -0.00049 0.00000 -0.00844 -0.00859 -0.26100 D65 2.26574 0.00491 0.00000 0.05368 0.05408 2.31982 D66 -1.81848 -0.00326 0.00000 -0.01818 -0.01830 -1.83678 D67 0.25238 0.00049 0.00000 0.00846 0.00861 0.26099 D68 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D69 -2.19987 0.00409 0.00000 0.07083 0.07051 -2.12935 D70 2.10394 0.00250 0.00000 0.03121 0.03110 2.13504 D71 2.19995 -0.00409 0.00000 -0.07090 -0.07058 2.12937 D72 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D73 -1.97935 -0.00159 0.00000 -0.03963 -0.03944 -2.01878 D74 -2.10392 -0.00250 0.00000 -0.03124 -0.03112 -2.13504 D75 1.97934 0.00159 0.00000 0.03964 0.03944 2.01879 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D77 -1.92468 -0.00095 0.00000 -0.00765 -0.00766 -1.93235 D78 0.15355 -0.00011 0.00000 0.00343 0.00348 0.15703 D79 2.25224 -0.00094 0.00000 -0.01072 -0.01145 2.24079 D80 1.92470 0.00095 0.00000 0.00764 0.00765 1.93235 D81 -0.15350 0.00011 0.00000 -0.00348 -0.00352 -0.15702 D82 -2.25222 0.00094 0.00000 0.01071 0.01144 -2.24078 Item Value Threshold Converged? Maximum Force 0.012661 0.000450 NO RMS Force 0.002994 0.000300 NO Maximum Displacement 0.091887 0.001800 NO RMS Displacement 0.021724 0.001200 NO Predicted change in Energy=-4.066715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544147 0.223997 0.006489 2 6 0 -0.544332 -1.112655 0.005908 3 6 0 0.670742 -1.736718 0.668343 4 6 0 0.671113 0.847133 0.669461 5 1 0 -1.328424 0.843582 -0.420280 6 1 0 -1.328795 -1.731653 -0.421371 7 1 0 0.643556 -2.829687 0.642220 8 1 0 0.644250 1.940132 0.644330 9 6 0 0.750782 0.331185 2.129258 10 1 0 1.653849 0.734253 2.599712 11 1 0 -0.100392 0.726662 2.693112 12 6 0 0.750593 -1.222072 2.128589 13 1 0 -0.100633 -1.617830 2.692169 14 1 0 1.653599 -1.625756 2.598630 15 6 0 3.794726 -0.445388 1.026479 16 6 0 1.909598 -1.219092 -0.108387 17 6 0 1.909815 0.329831 -0.107723 18 1 0 4.843112 -0.445414 0.713707 19 1 0 1.907910 -1.631871 -1.121306 20 1 0 1.908236 0.743470 -1.120290 21 1 0 3.707845 -0.445850 2.120433 22 8 0 3.159909 -1.597927 0.489861 23 8 0 3.160233 0.707796 0.490860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336652 0.000000 3 C 2.399669 1.518117 0.000000 4 C 1.518119 2.399662 2.583852 0.000000 5 H 1.086788 2.150186 3.440889 2.277212 0.000000 6 H 2.150187 1.086788 2.277202 3.440884 2.575236 7 H 3.337630 2.182697 1.093618 3.677024 4.302385 8 H 2.182715 3.337636 3.677024 1.093618 2.495447 9 C 2.488870 2.875866 2.533161 1.550341 3.329533 10 H 3.437492 3.869223 3.286699 2.168959 4.245734 11 H 2.769031 3.286523 3.280637 2.169078 3.348871 12 C 2.875895 2.488891 1.550341 2.533176 3.884067 13 H 3.286625 2.769128 2.169107 3.280698 4.153716 14 H 3.869220 3.437496 2.168947 3.286663 4.909573 15 C 4.507136 4.507131 3.399275 3.399269 5.477337 16 C 2.848958 2.458894 1.551132 2.531437 3.851842 17 C 2.458897 2.848949 2.531443 1.551128 3.293604 18 H 5.474562 5.474554 4.367860 4.367861 6.405880 19 H 3.275477 2.748397 2.178169 3.298783 4.134388 20 H 2.748394 3.275456 3.298778 2.178171 3.313006 21 H 4.795507 4.795503 3.605399 3.605394 5.786351 22 O 4.156090 3.767108 2.499414 3.493520 5.189842 23 O 3.767109 4.156082 3.493525 2.499406 4.582211 6 7 8 9 10 6 H 0.000000 7 H 2.495410 0.000000 8 H 4.302398 4.769819 0.000000 9 C 3.884025 3.494838 2.192046 0.000000 10 H 4.909562 4.189766 2.509373 1.095135 0.000000 11 H 4.153588 4.172197 2.494896 1.094911 1.756742 12 C 3.329538 2.192071 3.494835 1.553258 2.205683 13 H 3.348950 2.494936 4.172240 2.200100 2.935822 14 H 4.245739 2.509418 4.189705 2.205676 2.360009 15 C 5.477337 3.970190 3.970170 3.329382 2.906883 16 C 3.293609 2.181808 3.485453 2.958592 3.348845 17 C 3.851842 3.485452 2.181813 2.519412 2.749414 18 H 6.405876 4.829715 4.829709 4.399324 3.888448 19 H 3.313023 2.478584 4.180133 3.969723 4.416907 20 H 4.134379 4.180109 2.478618 3.474081 3.728701 21 H 5.786346 4.154234 4.154203 3.057463 2.416868 22 O 4.582214 2.805794 4.343992 3.494709 3.486940 23 O 5.189841 4.344003 2.805776 2.937964 2.591746 11 12 13 14 15 11 H 0.000000 12 C 2.200096 0.000000 13 H 2.344492 1.094912 0.000000 14 H 2.935861 1.095135 1.756742 0.000000 15 C 4.395829 3.329360 4.395790 2.906778 0.000000 16 C 3.959092 2.519398 3.470322 2.749337 2.332434 17 C 3.470314 2.958596 3.959126 3.348778 2.332438 18 H 5.452526 4.399296 5.452475 3.888333 1.094047 19 H 4.913831 3.474067 4.310108 3.728624 3.095286 20 H 4.310094 3.969725 4.913872 4.416836 3.095294 21 H 4.025595 3.057438 4.025534 2.416770 1.097400 22 O 4.570295 2.937942 3.934678 2.591650 1.421020 23 O 3.934710 3.494698 4.570289 3.486848 1.421022 16 17 18 19 20 16 C 0.000000 17 C 1.548923 0.000000 18 H 3.143235 3.143244 0.000000 19 H 1.093798 2.208083 3.659285 0.000000 20 H 2.208076 1.093798 3.659302 2.375341 0.000000 21 H 2.966351 2.966356 1.807681 3.892979 3.892989 22 O 1.436905 2.374046 2.052210 2.040714 3.105063 23 O 2.374044 1.436908 2.052227 3.105066 2.040729 21 22 23 21 H 0.000000 22 O 2.070334 0.000000 23 O 2.070335 2.305724 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 -2.028933 0.668332 -0.669646 2 6 0 -2.028926 -0.668320 -0.669662 3 6 0 -0.803693 -1.291928 -0.025768 4 6 0 -0.803695 1.291924 -0.025744 5 1 0 -2.819788 1.287624 -1.084539 6 1 0 -2.819787 -1.287612 -1.084540 7 1 0 -0.831114 -2.384911 -0.051009 8 1 0 -0.831107 2.384908 -0.050918 9 6 0 -0.701460 0.776606 1.432869 10 1 0 0.208689 1.180003 1.889180 11 1 0 -1.543904 1.172198 2.009607 12 6 0 -0.701426 -0.776652 1.432857 13 1 0 -1.543806 -1.172294 2.009655 14 1 0 0.208778 -1.180006 1.889096 15 6 0 2.325245 0.000005 0.283637 16 6 0 0.422967 -0.774451 -0.821716 17 6 0 0.422961 0.774472 -0.821707 18 1 0 3.368686 -0.000002 -0.045253 19 1 0 0.405732 -1.187659 -1.834315 20 1 0 0.405715 1.187682 -1.834304 21 1 0 2.255232 -0.000006 1.378801 22 8 0 1.682407 -1.152853 -0.242648 23 8 0 1.682398 1.152871 -0.242625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148973 1.1741925 1.0744339 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 675.7803719762 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 0.001688 -0.000013 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584450648 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002132432 0.003724561 0.000474952 2 6 0.002127717 -0.003725518 0.000475457 3 6 -0.000591272 -0.000302817 -0.001672911 4 6 -0.000592793 0.000303908 -0.001670637 5 1 -0.000799545 -0.000952989 0.000004700 6 1 -0.000798958 0.000953660 0.000003992 7 1 0.000306124 -0.000299222 0.000138217 8 1 0.000305206 0.000299127 0.000135168 9 6 -0.000362568 0.000776091 0.001578220 10 1 0.000158930 -0.000505562 -0.000237678 11 1 -0.000151971 -0.000555111 -0.000035849 12 6 -0.000361509 -0.000776113 0.001575740 13 1 -0.000152512 0.000554794 -0.000037327 14 1 0.000158410 0.000504872 -0.000236582 15 6 -0.008848179 0.000003697 -0.007217252 16 6 0.004362479 -0.002911229 0.001994779 17 6 0.004364716 0.002905544 0.002000175 18 1 0.002159584 0.000000385 0.001906743 19 1 -0.000592541 0.000346267 -0.000513552 20 1 -0.000591417 -0.000343999 -0.000513385 21 1 0.001896294 -0.000000916 0.002338287 22 8 -0.002064222 0.004934895 -0.000242862 23 8 -0.002064405 -0.004934325 -0.000248392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008848179 RMS 0.002168824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005146893 RMS 0.000919993 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= -4.25D-03 DEPred=-4.07D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5110D-01 Trust test= 1.05D+00 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00614 0.01130 0.01225 0.01601 Eigenvalues --- 0.01842 0.01952 0.02878 0.03131 0.03600 Eigenvalues --- 0.04169 0.04400 0.04482 0.04915 0.04940 Eigenvalues --- 0.05177 0.05191 0.05468 0.06574 0.06923 Eigenvalues --- 0.07454 0.07648 0.07764 0.07837 0.08235 Eigenvalues --- 0.08422 0.08671 0.09163 0.09934 0.10298 Eigenvalues --- 0.11784 0.12096 0.12180 0.15499 0.16000 Eigenvalues --- 0.16296 0.19053 0.20821 0.23738 0.24140 Eigenvalues --- 0.25311 0.25799 0.27079 0.27754 0.27852 Eigenvalues --- 0.29864 0.32119 0.32905 0.32911 0.32916 Eigenvalues --- 0.33039 0.33073 0.33295 0.33345 0.33712 Eigenvalues --- 0.34366 0.35098 0.36209 0.36257 0.36266 Eigenvalues --- 0.39427 0.39481 0.51689 RFO step: Lambda=-5.82510389D-04 EMin= 3.65094627D-03 Quartic linear search produced a step of 0.12732. Iteration 1 RMS(Cart)= 0.01048956 RMS(Int)= 0.00013492 Iteration 2 RMS(Cart)= 0.00012579 RMS(Int)= 0.00004671 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52591 0.00242 -0.00123 0.00547 0.00426 2.53016 R2 2.86883 -0.00142 -0.00006 -0.00508 -0.00514 2.86369 R3 2.05373 0.00003 0.00206 -0.00076 0.00130 2.05503 R4 2.86883 -0.00142 -0.00007 -0.00508 -0.00514 2.86369 R5 2.05373 0.00003 0.00206 -0.00076 0.00130 2.05503 R6 2.06664 0.00029 -0.00325 0.00235 -0.00090 2.06574 R7 2.92972 0.00142 0.00001 0.00576 0.00575 2.93547 R8 2.93121 -0.00032 -0.00082 -0.00105 -0.00186 2.92935 R9 2.06664 0.00029 -0.00325 0.00235 -0.00090 2.06574 R10 2.92972 0.00142 0.00001 0.00577 0.00575 2.93547 R11 2.93121 -0.00032 -0.00082 -0.00106 -0.00186 2.92935 R12 2.06951 -0.00016 -0.00251 0.00052 -0.00199 2.06751 R13 2.06908 -0.00010 -0.00196 0.00048 -0.00148 2.06760 R14 2.93523 0.00036 0.00241 0.00029 0.00264 2.93787 R15 2.06908 -0.00010 -0.00196 0.00048 -0.00148 2.06760 R16 2.06950 -0.00016 -0.00251 0.00052 -0.00199 2.06751 R17 2.06745 0.00152 -0.00142 0.00569 0.00427 2.07172 R18 2.07378 0.00218 -0.00039 0.00742 0.00703 2.08082 R19 2.68534 -0.00396 -0.00416 -0.01096 -0.01508 2.67026 R20 2.68534 -0.00396 -0.00416 -0.01097 -0.01508 2.67026 R21 2.92704 0.00081 -0.00200 0.00671 0.00471 2.93175 R22 2.06698 0.00035 -0.00319 0.00252 -0.00067 2.06631 R23 2.71536 -0.00515 -0.00162 -0.01365 -0.01528 2.70007 R24 2.06698 0.00035 -0.00319 0.00252 -0.00067 2.06631 R25 2.71536 -0.00515 -0.00161 -0.01366 -0.01529 2.70007 A1 1.99409 0.00012 -0.00062 0.00282 0.00218 1.99627 A2 2.17710 -0.00127 -0.00345 -0.00824 -0.01173 2.16537 A3 2.11199 0.00115 0.00407 0.00542 0.00944 2.12143 A4 1.99410 0.00012 -0.00062 0.00281 0.00217 1.99628 A5 2.17710 -0.00127 -0.00345 -0.00824 -0.01173 2.16537 A6 2.11198 0.00115 0.00406 0.00542 0.00944 2.12142 A7 1.96115 0.00036 -0.00130 0.00542 0.00414 1.96528 A8 1.89205 -0.00022 -0.00028 -0.00329 -0.00356 1.88849 A9 1.85830 -0.00042 0.00270 -0.00465 -0.00197 1.85633 A10 1.93429 -0.00004 0.00058 -0.00004 0.00051 1.93479 A11 1.91921 0.00014 -0.00153 0.00132 -0.00021 1.91900 A12 1.89625 0.00017 -0.00005 0.00093 0.00090 1.89715 A13 1.96117 0.00036 -0.00130 0.00540 0.00412 1.96529 A14 1.89203 -0.00022 -0.00028 -0.00327 -0.00354 1.88849 A15 1.85831 -0.00042 0.00271 -0.00466 -0.00198 1.85633 A16 1.93425 -0.00004 0.00058 -0.00002 0.00053 1.93479 A17 1.91922 0.00014 -0.00153 0.00131 -0.00021 1.91900 A18 1.89627 0.00017 -0.00006 0.00092 0.00089 1.89716 A19 1.90116 0.00002 -0.00008 -0.00013 -0.00020 1.90095 A20 1.90154 0.00019 -0.00186 0.00390 0.00205 1.90359 A21 1.90963 0.00011 -0.00126 0.00215 0.00089 1.91051 A22 1.86177 0.00026 0.00025 0.00438 0.00461 1.86638 A23 1.94802 -0.00036 0.00178 -0.00562 -0.00385 1.94417 A24 1.94048 -0.00021 0.00114 -0.00440 -0.00328 1.93720 A25 1.90961 0.00011 -0.00125 0.00216 0.00090 1.91051 A26 1.90158 0.00019 -0.00186 0.00387 0.00202 1.90360 A27 1.90114 0.00002 -0.00008 -0.00012 -0.00020 1.90094 A28 1.94049 -0.00021 0.00114 -0.00440 -0.00329 1.93720 A29 1.94801 -0.00036 0.00178 -0.00561 -0.00384 1.94417 A30 1.86177 0.00026 0.00025 0.00438 0.00461 1.86638 A31 1.93998 -0.00222 -0.00961 -0.02061 -0.03020 1.90978 A32 1.89664 0.00023 0.00282 0.00372 0.00640 1.90305 A33 1.89666 0.00023 0.00282 0.00369 0.00638 1.90304 A34 1.91849 0.00034 0.00131 0.00540 0.00666 1.92515 A35 1.91849 0.00034 0.00131 0.00539 0.00665 1.92515 A36 1.89271 0.00116 0.00185 0.00290 0.00464 1.89735 A37 1.91092 0.00023 -0.00036 0.00181 0.00144 1.91236 A38 1.91405 -0.00003 -0.00444 0.00252 -0.00211 1.91195 A39 1.98067 -0.00015 0.00357 -0.00614 -0.00255 1.97812 A40 1.95819 -0.00014 -0.00408 -0.00141 -0.00559 1.95261 A41 1.83729 -0.00052 -0.00017 -0.00244 -0.00267 1.83462 A42 1.86231 0.00058 0.00598 0.00536 0.01143 1.87375 A43 1.91092 0.00023 -0.00035 0.00181 0.00144 1.91236 A44 1.91406 -0.00003 -0.00445 0.00252 -0.00211 1.91195 A45 1.98067 -0.00015 0.00358 -0.00614 -0.00255 1.97812 A46 1.95818 -0.00014 -0.00408 -0.00140 -0.00558 1.95261 A47 1.83728 -0.00052 -0.00018 -0.00243 -0.00266 1.83462 A48 1.86233 0.00058 0.00598 0.00534 0.01141 1.87374 A49 1.90934 -0.00010 -0.00089 -0.00200 -0.00291 1.90642 A50 1.90934 -0.00010 -0.00089 -0.00200 -0.00291 1.90642 D1 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D2 3.14085 -0.00018 0.00059 -0.01586 -0.01515 3.12571 D3 -3.14088 0.00018 -0.00058 0.01586 0.01516 -3.12572 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D5 3.13215 0.00003 -0.00195 0.00102 -0.00089 3.13126 D6 -1.00732 0.00006 -0.00227 0.00227 0.00000 -1.00732 D7 1.03003 -0.00008 -0.00108 -0.00071 -0.00175 1.02829 D8 -0.01011 -0.00014 -0.00140 -0.01421 -0.01566 -0.02577 D9 2.13359 -0.00011 -0.00173 -0.01297 -0.01476 2.11883 D10 -2.11223 -0.00025 -0.00054 -0.01595 -0.01651 -2.12874 D11 -3.13213 -0.00003 0.00193 -0.00101 0.00089 -3.13124 D12 1.00731 -0.00006 0.00225 -0.00222 0.00003 1.00734 D13 -1.03004 0.00008 0.00106 0.00076 0.00177 -1.02827 D14 0.01018 0.00014 0.00140 0.01417 0.01561 0.02579 D15 -2.13357 0.00011 0.00172 0.01296 0.01474 -2.11883 D16 2.11227 0.00025 0.00053 0.01594 0.01648 2.12875 D17 -0.95659 0.00008 -0.00180 0.00272 0.00092 -0.95567 D18 1.16819 0.00001 -0.00238 0.00107 -0.00130 1.16689 D19 -3.09035 0.00044 -0.00315 0.00835 0.00520 -3.08515 D20 -3.11653 -0.00019 -0.00036 -0.00181 -0.00218 -3.11871 D21 -0.99175 -0.00026 -0.00094 -0.00346 -0.00439 -0.99615 D22 1.03289 0.00017 -0.00171 0.00382 0.00211 1.03500 D23 1.05617 -0.00045 0.00121 -0.00402 -0.00282 1.05334 D24 -3.10224 -0.00052 0.00063 -0.00567 -0.00504 -3.10728 D25 -1.07760 -0.00008 -0.00014 0.00161 0.00147 -1.07613 D26 0.97758 -0.00003 -0.00071 -0.00158 -0.00226 0.97532 D27 -1.17803 0.00002 0.00790 -0.00269 0.00516 -1.17287 D28 3.02449 -0.00061 0.00102 -0.00725 -0.00623 3.01826 D29 3.10647 0.00023 -0.00149 0.00288 0.00142 3.10788 D30 0.95086 0.00027 0.00711 0.00178 0.00883 0.95970 D31 -1.12980 -0.00035 0.00024 -0.00279 -0.00256 -1.13236 D32 -1.05697 0.00037 -0.00176 0.00423 0.00248 -1.05449 D33 3.07061 0.00041 0.00684 0.00313 0.00990 3.08051 D34 0.98995 -0.00022 -0.00003 -0.00144 -0.00149 0.98846 D35 3.09044 -0.00044 0.00315 -0.00841 -0.00527 3.08518 D36 -1.16811 -0.00001 0.00238 -0.00112 0.00125 -1.16686 D37 0.95665 -0.00008 0.00180 -0.00275 -0.00095 0.95569 D38 -1.03281 -0.00017 0.00171 -0.00388 -0.00217 -1.03497 D39 0.99182 0.00026 0.00094 0.00342 0.00435 0.99617 D40 3.11658 0.00019 0.00036 0.00178 0.00215 3.11873 D41 1.07769 0.00008 0.00014 -0.00167 -0.00153 1.07616 D42 3.10231 0.00052 -0.00063 0.00563 0.00499 3.10730 D43 -1.05611 0.00045 -0.00121 0.00399 0.00279 -1.05332 D44 -0.97759 0.00003 0.00073 0.00159 0.00227 -0.97532 D45 1.17800 -0.00002 -0.00788 0.00270 -0.00513 1.17287 D46 -3.02449 0.00061 -0.00100 0.00724 0.00623 -3.01826 D47 -3.10652 -0.00023 0.00151 -0.00284 -0.00137 -3.10789 D48 -0.95093 -0.00027 -0.00710 -0.00173 -0.00877 -0.95970 D49 1.12976 0.00035 -0.00022 0.00281 0.00259 1.13235 D50 1.05694 -0.00037 0.00178 -0.00422 -0.00245 1.05448 D51 -3.07065 -0.00041 -0.00683 -0.00310 -0.00986 -3.08051 D52 -0.98997 0.00021 0.00005 0.00143 0.00151 -0.98846 D53 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D54 -2.10123 -0.00018 0.00242 -0.00342 -0.00099 -2.10222 D55 2.10542 -0.00013 0.00022 -0.00231 -0.00210 2.10332 D56 -2.10553 0.00013 -0.00021 0.00236 0.00216 -2.10337 D57 2.07647 -0.00004 0.00220 -0.00108 0.00115 2.07761 D58 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D59 2.10111 0.00018 -0.00241 0.00349 0.00106 2.10217 D60 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D61 -2.07662 0.00005 -0.00220 0.00116 -0.00106 -2.07768 D62 -2.31984 -0.00143 -0.00688 -0.02849 -0.03546 -2.35530 D63 1.83678 0.00095 0.00233 -0.00881 -0.00644 1.83033 D64 -0.26100 -0.00038 -0.00109 -0.02039 -0.02154 -0.28254 D65 2.31982 0.00143 0.00689 0.02851 0.03548 2.35530 D66 -1.83678 -0.00095 -0.00233 0.00881 0.00644 -1.83034 D67 0.26099 0.00038 0.00110 0.02039 0.02155 0.28254 D68 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D69 -2.12935 -0.00003 0.00898 -0.00354 0.00540 -2.12396 D70 2.13504 -0.00035 0.00396 -0.00778 -0.00384 2.13120 D71 2.12937 0.00003 -0.00899 0.00352 -0.00542 2.12395 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 -2.01878 -0.00032 -0.00502 -0.00425 -0.00924 -2.02803 D74 -2.13504 0.00035 -0.00396 0.00777 0.00383 -2.13121 D75 2.01879 0.00032 0.00502 0.00424 0.00924 2.02802 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.93235 0.00021 -0.00098 0.01449 0.01348 -1.91887 D78 0.15703 0.00007 0.00044 0.01166 0.01207 0.16910 D79 2.24079 -0.00007 -0.00146 0.01141 0.00982 2.25061 D80 1.93235 -0.00021 0.00097 -0.01449 -0.01348 1.91887 D81 -0.15702 -0.00007 -0.00045 -0.01166 -0.01208 -0.16910 D82 -2.24078 0.00007 0.00146 -0.01142 -0.00983 -2.25061 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.074461 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-3.531398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536406 0.225114 0.007643 2 6 0 -0.536597 -1.113789 0.007071 3 6 0 0.676870 -1.739736 0.664434 4 6 0 0.677235 0.850149 0.665554 5 1 0 -1.335063 0.834565 -0.408676 6 1 0 -1.335429 -1.722657 -0.409765 7 1 0 0.651930 -2.832288 0.638649 8 1 0 0.652604 1.942730 0.640727 9 6 0 0.757387 0.331885 2.127738 10 1 0 1.662075 0.730638 2.596297 11 1 0 -0.093527 0.723732 2.692996 12 6 0 0.757182 -1.222767 2.127064 13 1 0 -0.093817 -1.614880 2.692008 14 1 0 1.661779 -1.622166 2.595248 15 6 0 3.772955 -0.445387 1.027650 16 6 0 1.912185 -1.220334 -0.114780 17 6 0 1.912404 0.331079 -0.114104 18 1 0 4.834328 -0.445414 0.753110 19 1 0 1.902236 -1.627310 -1.129617 20 1 0 1.902575 0.738941 -1.128587 21 1 0 3.678519 -0.445848 2.124715 22 8 0 3.155699 -1.593363 0.481913 23 8 0 3.156022 0.703238 0.482915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338904 0.000000 3 C 2.400843 1.515400 0.000000 4 C 1.515401 2.400842 2.589885 0.000000 5 H 1.087477 2.146271 3.438963 2.281131 0.000000 6 H 2.146271 1.087477 2.281127 3.438962 2.557223 7 H 3.340362 2.182825 1.093141 3.682622 4.300098 8 H 2.182829 3.340363 3.682622 1.093141 2.506012 9 C 2.485981 2.874299 2.537589 1.553384 3.326324 10 H 3.433658 3.865251 3.287168 2.170705 4.245410 11 H 2.766926 3.284355 3.282872 2.172689 3.342763 12 C 2.874313 2.485983 1.553382 2.537594 3.878155 13 H 3.284399 2.766953 2.172695 3.282896 4.141825 14 H 3.865251 3.433652 2.170694 3.287155 4.903076 15 C 4.478904 4.478904 3.375354 3.375353 5.458311 16 C 2.846034 2.454126 1.550147 2.533954 3.854038 17 C 2.454124 2.846039 2.533958 1.550143 3.299442 18 H 5.463526 5.463528 4.355180 4.355178 6.406987 19 H 3.266775 2.739283 2.175495 3.295614 4.130459 20 H 2.739282 3.266786 3.295621 2.175492 3.318089 21 H 4.764218 4.764217 3.580009 3.580008 5.761383 22 O 4.142878 3.753467 2.489846 3.485292 5.182174 23 O 3.753467 4.142880 3.485294 2.489844 4.580615 6 7 8 9 10 6 H 0.000000 7 H 2.506003 0.000000 8 H 4.300101 4.775018 0.000000 9 C 3.878137 3.498642 2.194767 0.000000 10 H 4.903070 4.188940 2.512460 1.094081 0.000000 11 H 4.141771 4.173886 2.500895 1.094128 1.758277 12 C 3.326321 2.194770 3.498643 1.554652 2.203362 13 H 3.342785 2.500901 4.173906 2.198373 2.931514 14 H 4.245404 2.512462 4.188922 2.203363 2.352805 15 C 5.458312 3.948343 3.948342 3.302726 2.880886 16 C 3.299446 2.180434 3.487450 2.961727 3.349446 17 C 3.854046 3.487452 2.180433 2.521889 2.751107 18 H 6.406991 4.816920 4.816916 4.372099 3.852743 19 H 3.318095 2.478306 4.176228 3.969822 4.415884 20 H 4.130477 4.176232 2.478307 3.475745 3.732649 21 H 5.761380 4.130826 4.130821 3.022894 2.381713 22 O 4.580615 2.797920 4.335281 3.488155 3.478867 23 O 5.182179 4.335283 2.797918 2.932030 2.588245 11 12 13 14 15 11 H 0.000000 12 C 2.198373 0.000000 13 H 2.338613 1.094127 0.000000 14 H 2.931534 1.094080 1.758276 0.000000 15 C 4.369199 3.302714 4.369180 2.880840 0.000000 16 C 3.960540 2.521884 3.472430 2.751076 2.316928 17 C 3.472427 2.961725 3.960549 3.349413 2.316927 18 H 5.423451 4.372088 5.423430 3.852699 1.096305 19 H 4.911501 3.475741 4.311520 3.732622 3.090361 20 H 4.311513 3.969822 4.911517 4.415853 3.090358 21 H 3.989886 3.022883 3.989860 2.381673 1.101122 22 O 4.562378 2.932021 3.929929 2.588207 1.413041 23 O 3.929943 3.488146 4.562371 3.478825 1.413040 16 17 18 19 20 16 C 0.000000 17 C 1.551413 0.000000 18 H 3.145259 3.145257 0.000000 19 H 1.093446 2.206050 3.679498 0.000000 20 H 2.206050 1.093445 3.679492 2.366252 0.000000 21 H 2.955520 2.955518 1.793654 3.891235 3.891230 22 O 1.428817 2.367381 2.051617 2.041898 3.098979 23 O 2.367383 1.428818 2.051614 3.098983 2.041897 21 22 23 21 H 0.000000 22 O 2.070974 0.000000 23 O 2.070968 2.296602 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 -2.021525 0.669454 -0.667151 2 6 0 -2.021527 -0.669449 -0.667148 3 6 0 -0.798340 -1.294943 -0.027612 4 6 0 -0.798339 1.294942 -0.027605 5 1 0 -2.826367 1.278614 -1.071825 6 1 0 -2.826372 -1.278609 -1.071814 7 1 0 -0.823498 -2.387509 -0.052556 8 1 0 -0.823497 2.387509 -0.052530 9 6 0 -0.696404 0.777318 1.433449 10 1 0 0.215084 1.176400 1.888350 11 1 0 -1.538887 1.169288 2.011114 12 6 0 -0.696390 -0.777334 1.433443 13 1 0 -1.538848 -1.169324 2.011131 14 1 0 0.215119 -1.176404 1.888312 15 6 0 2.302608 -0.000001 0.289030 16 6 0 0.425191 -0.775702 -0.825307 17 6 0 0.425192 0.775711 -0.825299 18 1 0 3.359787 0.000003 -0.001243 19 1 0 0.400231 -1.183115 -1.839711 20 1 0 0.400237 1.183137 -1.839698 21 1 0 2.224475 -0.000004 1.387376 22 8 0 1.677484 -1.148299 -0.246989 23 8 0 1.677484 1.148303 -0.246974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140765 1.1818847 1.0816360 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 677.0006759688 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= 7.17D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000079 0.000002 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584820150 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000059433 0.001003515 0.000216754 2 6 -0.000060102 -0.001003970 0.000214894 3 6 -0.000960170 0.000652998 -0.000679471 4 6 -0.000960888 -0.000651935 -0.000678572 5 1 0.000164883 -0.000438233 0.000078669 6 1 0.000165022 0.000438391 0.000078568 7 1 0.000145725 -0.000588625 0.000157401 8 1 0.000145688 0.000588408 0.000157333 9 6 -0.000183523 -0.000261149 -0.000057181 10 1 0.000369265 0.000106189 0.000225863 11 1 -0.000296007 0.000033152 0.000052727 12 6 -0.000182852 0.000261698 -0.000056895 13 1 -0.000296470 -0.000033448 0.000052282 14 1 0.000369250 -0.000106268 0.000226647 15 6 0.000202858 0.000000370 -0.000139249 16 6 0.000441234 -0.001274219 0.001270273 17 6 0.000442487 0.001272911 0.001270657 18 1 0.000755037 -0.000000477 0.000038871 19 1 0.000129552 -0.000325910 -0.000599353 20 1 0.000129532 0.000326292 -0.000599262 21 1 -0.000138073 -0.000000914 0.000809374 22 8 -0.000160887 0.001224388 -0.001019334 23 8 -0.000162127 -0.001223165 -0.001020998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274219 RMS 0.000564960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822059 RMS 0.000270890 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= -3.70D-04 DEPred=-3.53D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0881D-01 Trust test= 1.05D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00614 0.01116 0.01185 0.01604 Eigenvalues --- 0.01827 0.01947 0.02819 0.03134 0.03613 Eigenvalues --- 0.04185 0.04407 0.04476 0.04929 0.04993 Eigenvalues --- 0.05194 0.05200 0.05552 0.06552 0.06877 Eigenvalues --- 0.07456 0.07644 0.07758 0.07806 0.08242 Eigenvalues --- 0.08480 0.08633 0.08924 0.10136 0.10315 Eigenvalues --- 0.11862 0.12079 0.12255 0.14942 0.15986 Eigenvalues --- 0.16289 0.19043 0.20744 0.23704 0.24139 Eigenvalues --- 0.25529 0.25808 0.27223 0.27763 0.27854 Eigenvalues --- 0.29950 0.32806 0.32905 0.32916 0.32961 Eigenvalues --- 0.33051 0.33073 0.33286 0.33345 0.33707 Eigenvalues --- 0.34436 0.35863 0.36209 0.36209 0.36963 Eigenvalues --- 0.38423 0.39451 0.51341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.55277327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06045 -0.06045 Iteration 1 RMS(Cart)= 0.00317975 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53016 0.00048 0.00026 0.00102 0.00128 2.53144 R2 2.86369 -0.00025 -0.00031 -0.00085 -0.00116 2.86253 R3 2.05503 -0.00040 0.00008 -0.00093 -0.00085 2.05418 R4 2.86369 -0.00025 -0.00031 -0.00085 -0.00116 2.86253 R5 2.05503 -0.00040 0.00008 -0.00093 -0.00085 2.05418 R6 2.06574 0.00058 -0.00005 0.00154 0.00148 2.06722 R7 2.93547 0.00023 0.00035 0.00099 0.00134 2.93681 R8 2.92935 0.00063 -0.00011 0.00221 0.00210 2.93146 R9 2.06574 0.00058 -0.00005 0.00154 0.00148 2.06722 R10 2.93547 0.00023 0.00035 0.00099 0.00134 2.93681 R11 2.92935 0.00063 -0.00011 0.00222 0.00211 2.93145 R12 2.06751 0.00044 -0.00012 0.00113 0.00101 2.06852 R13 2.06760 0.00027 -0.00009 0.00063 0.00054 2.06815 R14 2.93787 -0.00003 0.00016 0.00010 0.00026 2.93813 R15 2.06760 0.00027 -0.00009 0.00064 0.00055 2.06815 R16 2.06751 0.00044 -0.00012 0.00113 0.00101 2.06852 R17 2.07172 0.00072 0.00026 0.00221 0.00247 2.07418 R18 2.08082 0.00082 0.00043 0.00265 0.00308 2.08390 R19 2.67026 -0.00010 -0.00091 -0.00103 -0.00194 2.66832 R20 2.67026 -0.00010 -0.00091 -0.00103 -0.00194 2.66832 R21 2.93175 0.00082 0.00028 0.00294 0.00322 2.93497 R22 2.06631 0.00068 -0.00004 0.00185 0.00181 2.06812 R23 2.70007 -0.00025 -0.00092 -0.00112 -0.00205 2.69803 R24 2.06631 0.00068 -0.00004 0.00185 0.00181 2.06812 R25 2.70007 -0.00025 -0.00092 -0.00112 -0.00205 2.69803 A1 1.99627 0.00005 0.00013 0.00029 0.00043 1.99670 A2 2.16537 -0.00029 -0.00071 -0.00248 -0.00319 2.16218 A3 2.12143 0.00024 0.00057 0.00218 0.00275 2.12418 A4 1.99628 0.00005 0.00013 0.00029 0.00042 1.99670 A5 2.16537 -0.00029 -0.00071 -0.00248 -0.00319 2.16218 A6 2.12142 0.00024 0.00057 0.00219 0.00276 2.12418 A7 1.96528 0.00013 0.00025 0.00189 0.00214 1.96742 A8 1.88849 -0.00026 -0.00022 -0.00214 -0.00236 1.88613 A9 1.85633 0.00009 -0.00012 0.00102 0.00090 1.85723 A10 1.93479 -0.00004 0.00003 -0.00136 -0.00133 1.93346 A11 1.91900 -0.00010 -0.00001 -0.00050 -0.00051 1.91849 A12 1.89715 0.00018 0.00005 0.00117 0.00123 1.89838 A13 1.96529 0.00013 0.00025 0.00189 0.00213 1.96742 A14 1.88849 -0.00026 -0.00021 -0.00214 -0.00236 1.88613 A15 1.85633 0.00009 -0.00012 0.00103 0.00090 1.85724 A16 1.93479 -0.00004 0.00003 -0.00136 -0.00132 1.93346 A17 1.91900 -0.00010 -0.00001 -0.00050 -0.00051 1.91849 A18 1.89716 0.00018 0.00005 0.00117 0.00122 1.89838 A19 1.90095 0.00005 -0.00001 0.00108 0.00107 1.90203 A20 1.90359 -0.00007 0.00012 -0.00124 -0.00111 1.90247 A21 1.91051 0.00007 0.00005 0.00019 0.00025 1.91076 A22 1.86638 0.00005 0.00028 0.00081 0.00109 1.86747 A23 1.94417 -0.00008 -0.00023 0.00015 -0.00008 1.94409 A24 1.93720 -0.00001 -0.00020 -0.00099 -0.00119 1.93601 A25 1.91051 0.00007 0.00005 0.00020 0.00025 1.91076 A26 1.90360 -0.00007 0.00012 -0.00124 -0.00112 1.90248 A27 1.90094 0.00005 -0.00001 0.00109 0.00108 1.90202 A28 1.93720 -0.00001 -0.00020 -0.00099 -0.00119 1.93601 A29 1.94417 -0.00008 -0.00023 0.00015 -0.00008 1.94409 A30 1.86638 0.00005 0.00028 0.00081 0.00109 1.86747 A31 1.90978 -0.00009 -0.00183 -0.00154 -0.00337 1.90642 A32 1.90305 0.00028 0.00039 0.00218 0.00257 1.90562 A33 1.90304 0.00028 0.00039 0.00218 0.00257 1.90562 A34 1.92515 0.00018 0.00040 0.00079 0.00119 1.92634 A35 1.92515 0.00018 0.00040 0.00080 0.00120 1.92635 A36 1.89735 -0.00082 0.00028 -0.00437 -0.00410 1.89325 A37 1.91236 -0.00013 0.00009 -0.00047 -0.00038 1.91198 A38 1.91195 -0.00013 -0.00013 -0.00105 -0.00118 1.91077 A39 1.97812 0.00072 -0.00015 0.00640 0.00625 1.98437 A40 1.95261 0.00016 -0.00034 -0.00096 -0.00130 1.95131 A41 1.83462 -0.00041 -0.00016 -0.00207 -0.00224 1.83237 A42 1.87375 -0.00020 0.00069 -0.00184 -0.00115 1.87260 A43 1.91236 -0.00013 0.00009 -0.00047 -0.00038 1.91198 A44 1.91195 -0.00013 -0.00013 -0.00104 -0.00117 1.91077 A45 1.97812 0.00072 -0.00015 0.00640 0.00625 1.98437 A46 1.95261 0.00016 -0.00034 -0.00096 -0.00130 1.95131 A47 1.83462 -0.00041 -0.00016 -0.00208 -0.00225 1.83237 A48 1.87374 -0.00020 0.00069 -0.00184 -0.00115 1.87260 A49 1.90642 0.00081 -0.00018 0.00274 0.00254 1.90897 A50 1.90642 0.00081 -0.00018 0.00274 0.00254 1.90897 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.12571 -0.00001 -0.00092 -0.00006 -0.00096 3.12474 D3 -3.12572 0.00001 0.00092 0.00008 0.00098 -3.12474 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13126 0.00008 -0.00005 0.00083 0.00078 3.13204 D6 -1.00732 -0.00007 0.00000 -0.00116 -0.00116 -1.00848 D7 1.02829 0.00007 -0.00011 -0.00033 -0.00043 1.02786 D8 -0.02577 0.00006 -0.00095 0.00073 -0.00022 -0.02599 D9 2.11883 -0.00009 -0.00089 -0.00126 -0.00216 2.11667 D10 -2.12874 0.00005 -0.00100 -0.00043 -0.00144 -2.13018 D11 -3.13124 -0.00008 0.00005 -0.00086 -0.00081 -3.13205 D12 1.00734 0.00007 0.00000 0.00113 0.00113 1.00847 D13 -1.02827 -0.00007 0.00011 0.00030 0.00041 -1.02786 D14 0.02579 -0.00006 0.00094 -0.00074 0.00020 0.02599 D15 -2.11883 0.00009 0.00089 0.00126 0.00215 -2.11667 D16 2.12875 -0.00005 0.00100 0.00042 0.00142 2.13018 D17 -0.95567 -0.00007 0.00006 -0.00094 -0.00089 -0.95656 D18 1.16689 -0.00009 -0.00008 -0.00282 -0.00290 1.16399 D19 -3.08515 -0.00004 0.00031 -0.00194 -0.00163 -3.08677 D20 -3.11871 -0.00003 -0.00013 -0.00097 -0.00110 -3.11981 D21 -0.99615 -0.00005 -0.00027 -0.00285 -0.00311 -0.99926 D22 1.03500 0.00000 0.00013 -0.00196 -0.00184 1.03316 D23 1.05334 0.00000 -0.00017 -0.00026 -0.00043 1.05291 D24 -3.10728 -0.00002 -0.00030 -0.00214 -0.00244 -3.10972 D25 -1.07613 0.00003 0.00009 -0.00126 -0.00117 -1.07730 D26 0.97532 -0.00004 -0.00014 -0.00072 -0.00086 0.97446 D27 -1.17287 -0.00006 0.00031 0.00146 0.00178 -1.17109 D28 3.01826 -0.00019 -0.00038 0.00033 -0.00005 3.01821 D29 3.10788 0.00012 0.00009 0.00191 0.00199 3.10988 D30 0.95970 0.00010 0.00053 0.00409 0.00462 0.96432 D31 -1.13236 -0.00003 -0.00015 0.00296 0.00280 -1.12956 D32 -1.05449 0.00012 0.00015 0.00066 0.00081 -1.05367 D33 3.08051 0.00010 0.00060 0.00285 0.00345 3.08396 D34 0.98846 -0.00003 -0.00009 0.00172 0.00162 0.99008 D35 3.08518 0.00004 -0.00032 0.00192 0.00160 3.08678 D36 -1.16686 0.00009 0.00008 0.00280 0.00288 -1.16399 D37 0.95569 0.00007 -0.00006 0.00093 0.00087 0.95656 D38 -1.03497 0.00000 -0.00013 0.00194 0.00181 -1.03316 D39 0.99617 0.00005 0.00026 0.00282 0.00309 0.99926 D40 3.11873 0.00003 0.00013 0.00095 0.00108 3.11981 D41 1.07616 -0.00003 -0.00009 0.00123 0.00114 1.07730 D42 3.10730 0.00002 0.00030 0.00212 0.00242 3.10972 D43 -1.05332 0.00000 0.00017 0.00024 0.00041 -1.05291 D44 -0.97532 0.00004 0.00014 0.00072 0.00086 -0.97446 D45 1.17287 0.00006 -0.00031 -0.00147 -0.00178 1.17110 D46 -3.01826 0.00019 0.00038 -0.00033 0.00005 -3.01821 D47 -3.10789 -0.00012 -0.00008 -0.00190 -0.00199 -3.10988 D48 -0.95970 -0.00010 -0.00053 -0.00409 -0.00462 -0.96432 D49 1.13235 0.00003 0.00016 -0.00295 -0.00279 1.12956 D50 1.05448 -0.00012 -0.00015 -0.00066 -0.00081 1.05367 D51 -3.08051 -0.00010 -0.00060 -0.00285 -0.00345 -3.08396 D52 -0.98846 0.00003 0.00009 -0.00171 -0.00162 -0.99008 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -2.10222 0.00005 -0.00006 0.00207 0.00201 -2.10021 D55 2.10332 0.00005 -0.00013 0.00161 0.00148 2.10480 D56 -2.10337 -0.00005 0.00013 -0.00157 -0.00144 -2.10481 D57 2.07761 0.00000 0.00007 0.00048 0.00055 2.07817 D58 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D59 2.10217 -0.00005 0.00006 -0.00203 -0.00196 2.10021 D60 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 D61 -2.07768 0.00000 -0.00006 -0.00043 -0.00050 -2.07817 D62 -2.35530 -0.00005 -0.00214 -0.01063 -0.01277 -2.36807 D63 1.83033 -0.00022 -0.00039 -0.01058 -0.01097 1.81936 D64 -0.28254 -0.00003 -0.00130 -0.00928 -0.01058 -0.29312 D65 2.35530 0.00005 0.00214 0.01063 0.01277 2.36807 D66 -1.83034 0.00022 0.00039 0.01059 0.01098 -1.81936 D67 0.28254 0.00003 0.00130 0.00928 0.01058 0.29312 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D69 -2.12396 0.00015 0.00033 0.00229 0.00261 -2.12134 D70 2.13120 0.00055 -0.00023 0.00615 0.00592 2.13712 D71 2.12395 -0.00015 -0.00033 -0.00228 -0.00261 2.12134 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02803 0.00040 -0.00056 0.00387 0.00331 -2.02472 D74 -2.13121 -0.00055 0.00023 -0.00614 -0.00591 -2.13712 D75 2.02802 -0.00040 0.00056 -0.00386 -0.00330 2.02472 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.91887 0.00012 0.00081 0.00424 0.00506 -1.91381 D78 0.16910 0.00010 0.00073 0.00588 0.00661 0.17571 D79 2.25061 -0.00003 0.00059 0.00283 0.00342 2.25403 D80 1.91887 -0.00012 -0.00081 -0.00425 -0.00507 1.91380 D81 -0.16910 -0.00010 -0.00073 -0.00588 -0.00662 -0.17571 D82 -2.25061 0.00003 -0.00059 -0.00283 -0.00343 -2.25403 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.013312 0.001800 NO RMS Displacement 0.003179 0.001200 NO Predicted change in Energy=-3.459600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535977 0.225449 0.009230 2 6 0 -0.536161 -1.114131 0.008644 3 6 0 0.677114 -1.740406 0.664636 4 6 0 0.677475 0.850817 0.665760 5 1 0 -1.336768 0.831770 -0.406378 6 1 0 -1.337120 -1.719868 -0.407493 7 1 0 0.653395 -2.833806 0.640464 8 1 0 0.654060 1.944244 0.642538 9 6 0 0.755075 0.331955 2.128621 10 1 0 1.658723 0.730812 2.600331 11 1 0 -0.098560 0.722695 2.691094 12 6 0 0.754858 -1.222835 2.127945 13 1 0 -0.098883 -1.613826 2.690083 14 1 0 1.658396 -1.622354 2.599306 15 6 0 3.776581 -0.445382 1.024441 16 6 0 1.913759 -1.221187 -0.114803 17 6 0 1.913975 0.331932 -0.114130 18 1 0 4.841228 -0.445415 0.757465 19 1 0 1.901506 -1.627204 -1.131031 20 1 0 1.901836 0.738834 -1.130005 21 1 0 3.677555 -0.445846 2.122738 22 8 0 3.160381 -1.590834 0.474877 23 8 0 3.160700 0.700717 0.475871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339580 0.000000 3 C 2.401193 1.514787 0.000000 4 C 1.514788 2.401194 2.591223 0.000000 5 H 1.087024 2.144701 3.437859 2.281890 0.000000 6 H 2.144702 1.087024 2.281889 3.437860 2.551638 7 H 3.342469 2.184381 1.093924 3.684788 4.300357 8 H 2.184381 3.342469 3.684788 1.093924 2.510223 9 C 2.483943 2.872760 2.538505 1.554091 3.324431 10 H 3.433060 3.864993 3.288980 2.172513 4.245404 11 H 2.762423 3.280390 3.282540 2.172699 3.337572 12 C 2.872757 2.483945 1.554091 2.538505 3.875448 13 H 3.280390 2.762430 2.172701 3.282542 4.135380 14 H 3.864989 3.433060 2.172510 3.288979 4.901823 15 C 4.480940 4.480939 3.378350 3.378349 5.461200 16 C 2.847691 2.455364 1.551259 2.535918 3.855590 17 C 2.455365 2.847690 2.535919 1.551258 3.301905 18 H 5.470306 5.470304 4.361819 4.361819 6.415089 19 H 3.267084 2.739402 2.176321 3.296558 4.130144 20 H 2.739407 3.267083 3.296560 2.176321 3.319764 21 H 4.761449 4.761449 3.578351 3.578351 5.759528 22 O 4.144727 3.756200 2.494994 3.487537 5.183624 23 O 3.756202 4.144726 3.487537 2.494993 4.585058 6 7 8 9 10 6 H 0.000000 7 H 2.510223 0.000000 8 H 4.300357 4.778050 0.000000 9 C 3.875451 3.499570 2.195022 0.000000 10 H 4.901827 4.190258 2.512911 1.094613 0.000000 11 H 4.135382 4.173634 2.501040 1.094416 1.759644 12 C 3.324433 2.195022 3.499569 1.554790 2.203828 13 H 3.337581 2.501042 4.173635 2.197851 2.931648 14 H 4.245405 2.512907 4.190257 2.203828 2.353167 15 C 5.461198 3.950480 3.950482 3.309527 2.890015 16 C 3.301903 2.181624 3.490038 2.964414 3.353700 17 C 3.855588 3.490038 2.181624 2.524476 2.755460 18 H 6.415086 4.822452 4.822454 4.379615 3.861089 19 H 3.319758 2.480295 4.178146 3.972145 4.420662 20 H 4.130142 4.178147 2.480296 3.478398 3.738258 21 H 5.759527 4.128563 4.128564 3.024219 2.385016 22 O 4.585055 2.803101 4.336649 3.495351 3.487488 23 O 5.183622 4.336648 2.803102 2.941871 2.601956 11 12 13 14 15 11 H 0.000000 12 C 2.197851 0.000000 13 H 2.336522 1.094416 0.000000 14 H 2.931651 1.094613 1.759643 0.000000 15 C 4.377083 3.309527 4.377082 2.890013 0.000000 16 C 3.962470 2.524476 3.474519 2.755456 2.317295 17 C 3.474518 2.964414 3.962471 3.353698 2.317296 18 H 5.431842 4.379614 5.431841 3.861086 1.097611 19 H 4.912324 3.478397 4.313079 3.738254 3.091710 20 H 4.313078 3.972146 4.912327 4.420660 3.091710 21 H 3.993440 3.024219 3.993437 2.385014 1.102752 22 O 4.569981 2.941870 3.940872 2.601952 1.412014 23 O 3.940872 3.495351 4.569981 3.487486 1.412014 16 17 18 19 20 16 C 0.000000 17 C 1.553119 0.000000 18 H 3.151626 3.151627 0.000000 19 H 1.094403 2.207364 3.688496 0.000000 20 H 2.207365 1.094403 3.688497 2.366038 0.000000 21 H 2.952748 2.952749 1.793908 3.890626 3.890627 22 O 1.427734 2.365900 2.053555 2.040840 3.096276 23 O 2.365898 1.427735 2.053555 3.096275 2.040840 21 22 23 21 H 0.000000 22 O 2.072176 0.000000 23 O 2.072177 2.291551 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 -2.019837 0.669789 -0.671231 2 6 0 -2.019834 -0.669791 -0.671234 3 6 0 -0.798997 -1.295612 -0.028984 4 6 0 -0.798997 1.295611 -0.028986 5 1 0 -2.825448 1.275817 -1.077855 6 1 0 -2.825443 -1.275821 -1.077860 7 1 0 -0.822835 -2.389025 -0.052407 8 1 0 -0.822837 2.389025 -0.052411 9 6 0 -0.704486 0.777396 1.433109 10 1 0 0.204476 1.176585 1.894211 11 1 0 -1.551644 1.168262 2.005203 12 6 0 -0.704486 -0.777394 1.433109 13 1 0 -1.551642 -1.168259 2.005209 14 1 0 0.204477 -1.176582 1.894210 15 6 0 2.304220 0.000000 0.294552 16 6 0 0.428518 -0.776560 -0.822834 17 6 0 0.428517 0.776559 -0.822835 18 1 0 3.365723 0.000000 0.015336 19 1 0 0.404624 -1.183020 -1.838677 20 1 0 0.404624 1.183018 -1.838680 21 1 0 2.217845 0.000001 1.393916 22 8 0 1.681899 -1.145776 -0.247385 23 8 0 1.681898 1.145775 -0.247388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0141745 1.1793211 1.0799351 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 676.7164608738 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 0.001294 0.000000 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584855596 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000080192 -0.000001298 0.000006182 2 6 0.000079442 0.000001302 0.000007105 3 6 -0.000120126 0.000166774 -0.000105073 4 6 -0.000121098 -0.000166524 -0.000104397 5 1 0.000090778 -0.000033534 0.000025196 6 1 0.000090733 0.000033595 0.000025328 7 1 0.000003165 -0.000084001 0.000050593 8 1 0.000003289 0.000083948 0.000050653 9 6 0.000010300 -0.000200554 -0.000111040 10 1 0.000112951 0.000031580 0.000074077 11 1 -0.000021867 0.000073044 0.000039823 12 6 0.000010559 0.000200597 -0.000110709 13 1 -0.000022062 -0.000073148 0.000039581 14 1 0.000112987 -0.000031560 0.000074179 15 6 0.000007761 -0.000000355 0.000853069 16 6 -0.000105196 -0.000310075 0.000227590 17 6 -0.000104400 0.000309400 0.000227787 18 1 -0.000214250 0.000000204 -0.000213408 19 1 0.000072090 -0.000164987 -0.000007020 20 1 0.000072018 0.000164847 -0.000006777 21 1 -0.000212350 0.000000173 -0.000039206 22 8 0.000087362 -0.000408340 -0.000502103 23 8 0.000087722 0.000408910 -0.000501429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853069 RMS 0.000187211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427167 RMS 0.000090493 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= -3.54D-05 DEPred=-3.46D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 8.4853D-01 1.1867D-01 Trust test= 1.02D+00 RLast= 3.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.00862 0.01131 0.01605 Eigenvalues --- 0.01824 0.01988 0.02942 0.03135 0.03609 Eigenvalues --- 0.04188 0.04416 0.04514 0.04931 0.04984 Eigenvalues --- 0.05172 0.05186 0.05629 0.06546 0.06851 Eigenvalues --- 0.07476 0.07644 0.07759 0.07842 0.08209 Eigenvalues --- 0.08505 0.08782 0.09492 0.10178 0.10296 Eigenvalues --- 0.11840 0.12090 0.12235 0.15032 0.15985 Eigenvalues --- 0.16311 0.19042 0.21180 0.24152 0.24418 Eigenvalues --- 0.25674 0.25810 0.27765 0.27821 0.28581 Eigenvalues --- 0.30193 0.32879 0.32905 0.32916 0.32953 Eigenvalues --- 0.33047 0.33073 0.33279 0.33345 0.33626 Eigenvalues --- 0.34876 0.35685 0.36177 0.36209 0.36470 Eigenvalues --- 0.38535 0.39435 0.51326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.54102385D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00452 0.02324 -0.02777 Iteration 1 RMS(Cart)= 0.00371036 RMS(Int)= 0.00001264 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53144 0.00000 0.00012 -0.00001 0.00012 2.53156 R2 2.86253 -0.00014 -0.00015 -0.00065 -0.00079 2.86174 R3 2.05418 -0.00010 0.00003 -0.00039 -0.00036 2.05382 R4 2.86253 -0.00013 -0.00015 -0.00065 -0.00079 2.86174 R5 2.05418 -0.00010 0.00003 -0.00039 -0.00036 2.05382 R6 2.06722 0.00008 -0.00002 0.00046 0.00044 2.06766 R7 2.93681 0.00002 0.00017 0.00016 0.00032 2.93713 R8 2.93146 -0.00018 -0.00004 -0.00006 -0.00010 2.93135 R9 2.06722 0.00008 -0.00002 0.00046 0.00044 2.06766 R10 2.93681 0.00002 0.00017 0.00016 0.00032 2.93713 R11 2.93145 -0.00018 -0.00004 -0.00006 -0.00010 2.93135 R12 2.06852 0.00014 -0.00005 0.00057 0.00052 2.06904 R13 2.06815 0.00006 -0.00004 0.00026 0.00022 2.06837 R14 2.93813 -0.00007 0.00007 -0.00028 -0.00021 2.93792 R15 2.06815 0.00006 -0.00004 0.00026 0.00023 2.06837 R16 2.06852 0.00014 -0.00005 0.00057 0.00052 2.06904 R17 2.07418 -0.00016 0.00013 -0.00009 0.00004 2.07422 R18 2.08390 -0.00002 0.00021 0.00040 0.00061 2.08451 R19 2.66832 0.00028 -0.00043 0.00046 0.00003 2.66835 R20 2.66832 0.00028 -0.00043 0.00046 0.00003 2.66835 R21 2.93497 0.00043 0.00015 0.00247 0.00261 2.93758 R22 2.06812 0.00007 -0.00001 0.00048 0.00046 2.06859 R23 2.69803 -0.00016 -0.00043 -0.00051 -0.00094 2.69709 R24 2.06812 0.00007 -0.00001 0.00047 0.00046 2.06859 R25 2.69803 -0.00016 -0.00043 -0.00051 -0.00094 2.69709 A1 1.99670 0.00003 0.00006 0.00020 0.00026 1.99696 A2 2.16218 0.00001 -0.00034 -0.00045 -0.00079 2.16139 A3 2.12418 -0.00004 0.00027 0.00027 0.00054 2.12472 A4 1.99670 0.00003 0.00006 0.00020 0.00026 1.99695 A5 2.16218 0.00001 -0.00034 -0.00045 -0.00079 2.16139 A6 2.12418 -0.00004 0.00027 0.00027 0.00054 2.12472 A7 1.96742 0.00003 0.00012 0.00063 0.00075 1.96817 A8 1.88613 0.00002 -0.00011 0.00025 0.00014 1.88627 A9 1.85723 0.00000 -0.00005 0.00021 0.00016 1.85739 A10 1.93346 -0.00001 0.00001 -0.00064 -0.00064 1.93282 A11 1.91849 -0.00001 -0.00001 0.00001 0.00000 1.91849 A12 1.89838 -0.00003 0.00003 -0.00045 -0.00042 1.89796 A13 1.96742 0.00003 0.00012 0.00063 0.00075 1.96817 A14 1.88613 0.00002 -0.00011 0.00025 0.00014 1.88627 A15 1.85724 0.00000 -0.00005 0.00021 0.00016 1.85739 A16 1.93346 -0.00001 0.00001 -0.00064 -0.00064 1.93283 A17 1.91849 -0.00001 -0.00001 0.00001 0.00000 1.91849 A18 1.89838 -0.00003 0.00003 -0.00045 -0.00042 1.89796 A19 1.90203 0.00001 0.00000 0.00019 0.00019 1.90222 A20 1.90247 -0.00002 0.00005 -0.00037 -0.00032 1.90216 A21 1.91076 0.00002 0.00003 0.00012 0.00014 1.91090 A22 1.86747 -0.00001 0.00013 -0.00013 0.00001 1.86748 A23 1.94409 0.00001 -0.00011 -0.00019 -0.00029 1.94380 A24 1.93601 -0.00001 -0.00010 0.00036 0.00026 1.93627 A25 1.91076 0.00002 0.00003 0.00012 0.00014 1.91091 A26 1.90248 -0.00002 0.00005 -0.00037 -0.00032 1.90215 A27 1.90202 0.00001 0.00000 0.00020 0.00020 1.90222 A28 1.93601 -0.00001 -0.00010 0.00036 0.00026 1.93627 A29 1.94409 0.00001 -0.00011 -0.00019 -0.00029 1.94380 A30 1.86747 -0.00001 0.00013 -0.00012 0.00001 1.86747 A31 1.90642 0.00024 -0.00085 0.00185 0.00099 1.90741 A32 1.90562 -0.00021 0.00019 -0.00137 -0.00118 1.90444 A33 1.90562 -0.00021 0.00019 -0.00137 -0.00118 1.90444 A34 1.92634 -0.00003 0.00019 0.00085 0.00105 1.92739 A35 1.92635 -0.00003 0.00019 0.00085 0.00105 1.92739 A36 1.89325 0.00023 0.00011 -0.00087 -0.00079 1.89246 A37 1.91198 -0.00004 0.00004 -0.00035 -0.00031 1.91166 A38 1.91077 0.00005 -0.00006 0.00015 0.00008 1.91086 A39 1.98437 -0.00008 -0.00004 0.00065 0.00061 1.98498 A40 1.95131 0.00003 -0.00016 0.00099 0.00083 1.95214 A41 1.83237 0.00009 -0.00008 -0.00054 -0.00064 1.83174 A42 1.87260 -0.00005 0.00031 -0.00087 -0.00056 1.87204 A43 1.91198 -0.00004 0.00004 -0.00035 -0.00031 1.91166 A44 1.91077 0.00005 -0.00006 0.00015 0.00008 1.91086 A45 1.98437 -0.00008 -0.00004 0.00065 0.00061 1.98498 A46 1.95131 0.00003 -0.00016 0.00098 0.00083 1.95214 A47 1.83237 0.00009 -0.00008 -0.00054 -0.00063 1.83174 A48 1.87260 -0.00005 0.00031 -0.00087 -0.00055 1.87204 A49 1.90897 -0.00024 -0.00007 -0.00101 -0.00111 1.90786 A50 1.90897 -0.00024 -0.00007 -0.00101 -0.00111 1.90786 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.12474 -0.00003 -0.00042 0.00066 0.00024 3.12499 D3 -3.12474 0.00003 0.00043 -0.00067 -0.00025 -3.12498 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13204 0.00004 -0.00002 0.00070 0.00068 3.13272 D6 -1.00848 0.00007 -0.00001 0.00047 0.00047 -1.00801 D7 1.02786 0.00004 -0.00005 0.00018 0.00013 1.02799 D8 -0.02599 0.00001 -0.00044 0.00134 0.00090 -0.02509 D9 2.11667 0.00004 -0.00042 0.00111 0.00069 2.11736 D10 -2.13018 0.00001 -0.00046 0.00082 0.00035 -2.12983 D11 -3.13205 -0.00004 0.00002 -0.00069 -0.00068 -3.13272 D12 1.00847 -0.00007 0.00001 -0.00046 -0.00046 1.00801 D13 -1.02786 -0.00004 0.00005 -0.00017 -0.00012 -1.02799 D14 0.02599 -0.00001 0.00043 -0.00134 -0.00090 0.02509 D15 -2.11667 -0.00004 0.00042 -0.00111 -0.00069 -2.11736 D16 2.13018 -0.00001 0.00046 -0.00082 -0.00035 2.12983 D17 -0.95656 0.00007 0.00002 0.00048 0.00051 -0.95605 D18 1.16399 0.00006 -0.00005 0.00076 0.00071 1.16471 D19 -3.08677 0.00004 0.00014 0.00052 0.00065 -3.08612 D20 -3.11981 0.00002 -0.00007 -0.00005 -0.00011 -3.11992 D21 -0.99926 0.00001 -0.00014 0.00023 0.00009 -0.99916 D22 1.03316 -0.00001 0.00005 -0.00002 0.00003 1.03319 D23 1.05291 0.00006 -0.00008 0.00063 0.00055 1.05346 D24 -3.10972 0.00005 -0.00015 0.00091 0.00076 -3.10896 D25 -1.07730 0.00003 0.00004 0.00066 0.00070 -1.07661 D26 0.97446 -0.00001 -0.00007 -0.00016 -0.00022 0.97424 D27 -1.17109 -0.00006 0.00015 -0.00125 -0.00110 -1.17220 D28 3.01821 0.00002 -0.00017 -0.00068 -0.00086 3.01736 D29 3.10988 0.00002 0.00005 0.00074 0.00079 3.11066 D30 0.96432 -0.00003 0.00027 -0.00036 -0.00009 0.96423 D31 -1.12956 0.00005 -0.00006 0.00022 0.00015 -1.12940 D32 -1.05367 -0.00002 0.00007 -0.00034 -0.00026 -1.05393 D33 3.08396 -0.00007 0.00029 -0.00143 -0.00114 3.08282 D34 0.99008 0.00001 -0.00003 -0.00085 -0.00089 0.98919 D35 3.08678 -0.00004 -0.00014 -0.00052 -0.00066 3.08612 D36 -1.16399 -0.00006 0.00005 -0.00077 -0.00072 -1.16471 D37 0.95656 -0.00007 -0.00002 -0.00049 -0.00051 0.95605 D38 -1.03316 0.00001 -0.00005 0.00002 -0.00004 -1.03320 D39 0.99926 -0.00001 0.00013 -0.00023 -0.00010 0.99916 D40 3.11981 -0.00002 0.00006 0.00005 0.00011 3.11992 D41 1.07730 -0.00003 -0.00004 -0.00066 -0.00070 1.07660 D42 3.10972 -0.00005 0.00015 -0.00091 -0.00076 3.10896 D43 -1.05291 -0.00006 0.00008 -0.00063 -0.00055 -1.05346 D44 -0.97446 0.00001 0.00007 0.00016 0.00022 -0.97424 D45 1.17110 0.00006 -0.00015 0.00125 0.00110 1.17220 D46 -3.01821 -0.00002 0.00017 0.00068 0.00085 -3.01736 D47 -3.10988 -0.00002 -0.00005 -0.00073 -0.00078 -3.11066 D48 -0.96432 0.00003 -0.00026 0.00036 0.00010 -0.96422 D49 1.12956 -0.00005 0.00006 -0.00022 -0.00015 1.12941 D50 1.05367 0.00002 -0.00007 0.00034 0.00026 1.05393 D51 -3.08396 0.00007 -0.00029 0.00143 0.00114 -3.08282 D52 -0.99008 -0.00001 0.00003 0.00085 0.00089 -0.98919 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10021 0.00002 -0.00002 0.00016 0.00014 -2.10007 D55 2.10480 0.00003 -0.00005 0.00020 0.00015 2.10496 D56 -2.10481 -0.00003 0.00005 -0.00020 -0.00015 -2.10495 D57 2.07817 -0.00001 0.00003 -0.00004 0.00000 2.07816 D58 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D59 2.10021 -0.00002 0.00002 -0.00016 -0.00014 2.10007 D60 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -2.07817 0.00001 -0.00003 0.00005 0.00002 -2.07816 D62 -2.36807 0.00004 -0.00104 -0.00890 -0.00994 -2.37801 D63 1.81936 -0.00010 -0.00023 -0.01083 -0.01107 1.80829 D64 -0.29312 -0.00020 -0.00065 -0.01185 -0.01250 -0.30561 D65 2.36807 -0.00004 0.00104 0.00890 0.00994 2.37801 D66 -1.81936 0.00010 0.00023 0.01083 0.01107 -1.80829 D67 0.29312 0.00020 0.00065 0.01185 0.01250 0.30561 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12134 -0.00005 0.00016 -0.00060 -0.00044 -2.12178 D70 2.13712 -0.00006 -0.00008 0.00026 0.00018 2.13730 D71 2.12134 0.00005 -0.00016 0.00060 0.00043 2.12178 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02472 -0.00001 -0.00024 0.00086 0.00062 -2.02411 D74 -2.13712 0.00006 0.00008 -0.00026 -0.00018 -2.13730 D75 2.02472 0.00001 0.00024 -0.00086 -0.00062 2.02411 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.91381 0.00013 0.00040 0.00748 0.00788 -1.90593 D78 0.17571 0.00009 0.00037 0.00705 0.00741 0.18312 D79 2.25403 0.00015 0.00029 0.00750 0.00778 2.26181 D80 1.91380 -0.00013 -0.00040 -0.00748 -0.00787 1.90593 D81 -0.17571 -0.00009 -0.00037 -0.00705 -0.00741 -0.18312 D82 -2.25403 -0.00015 -0.00029 -0.00749 -0.00778 -2.26181 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.029311 0.001800 NO RMS Displacement 0.003713 0.001200 NO Predicted change in Energy=-8.318228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535714 0.225480 0.010252 2 6 0 -0.535900 -1.114163 0.009670 3 6 0 0.677732 -1.740619 0.663857 4 6 0 0.678092 0.851030 0.664983 5 1 0 -1.337219 0.830978 -0.404682 6 1 0 -1.337573 -1.719078 -0.405793 7 1 0 0.654126 -2.834272 0.640570 8 1 0 0.654788 1.944710 0.642644 9 6 0 0.758243 0.331900 2.127791 10 1 0 1.662972 0.730557 2.598231 11 1 0 -0.094495 0.722949 2.691638 12 6 0 0.758026 -1.222780 2.127115 13 1 0 -0.094822 -1.614081 2.690621 14 1 0 1.662643 -1.622099 2.597212 15 6 0 3.771260 -0.445383 1.027490 16 6 0 1.913593 -1.221877 -0.117036 17 6 0 1.913809 0.332623 -0.116360 18 1 0 4.838096 -0.445419 0.769310 19 1 0 1.900638 -1.628825 -1.133147 20 1 0 1.900969 0.740458 -1.132117 21 1 0 3.662044 -0.445846 2.125142 22 8 0 3.160761 -1.590518 0.470909 23 8 0 3.161080 0.700406 0.471905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339643 0.000000 3 C 2.401082 1.514368 0.000000 4 C 1.514368 2.401082 2.591649 0.000000 5 H 1.086835 2.144149 3.437283 2.281680 0.000000 6 H 2.144149 1.086835 2.281681 3.437284 2.550056 7 H 3.342918 2.184713 1.094156 3.685461 4.300241 8 H 2.184712 3.342918 3.685461 1.094156 2.511052 9 C 2.483872 2.872689 2.538684 1.554261 3.324675 10 H 3.433214 3.865059 3.289257 2.173006 4.246025 11 H 2.762604 3.280667 3.282895 2.172701 3.338148 12 C 2.872687 2.483872 1.554261 2.538682 3.875303 13 H 3.280663 2.762601 2.172700 3.282892 4.135549 14 H 3.865059 3.433215 2.173007 3.289258 4.901850 15 C 4.476031 4.476031 3.373393 3.373394 5.456810 16 C 2.847832 2.455132 1.551205 2.536722 3.855481 17 C 2.455132 2.847832 2.536722 1.551205 3.301616 18 H 5.468465 5.468465 4.358588 4.358589 6.414201 19 H 3.268275 2.740005 2.176516 3.298116 4.130982 20 H 2.740006 3.268276 3.298117 2.176516 3.320123 21 H 4.748117 4.748116 3.566218 3.566220 5.746558 22 O 4.144150 3.755657 2.495034 3.487473 5.182869 23 O 3.755657 4.144150 3.487472 2.495034 4.584774 6 7 8 9 10 6 H 0.000000 7 H 2.511055 0.000000 8 H 4.300240 4.778982 0.000000 9 C 3.875306 3.499615 2.194885 0.000000 10 H 4.901851 4.190253 2.512951 1.094887 0.000000 11 H 4.135555 4.173864 2.500501 1.094535 1.759964 12 C 3.324676 2.194884 3.499615 1.554680 2.203725 13 H 3.338148 2.500499 4.173862 2.198031 2.931844 14 H 4.246026 2.512950 4.190254 2.203725 2.352656 15 C 5.456810 3.946267 3.946270 3.300470 2.880094 16 C 3.301616 2.181752 3.491271 2.964506 3.353727 17 C 3.855481 3.491271 2.181752 2.524192 2.755045 18 H 6.414200 4.819627 4.819629 4.369771 3.848284 19 H 3.320121 2.480518 4.180398 3.972810 4.421126 20 H 4.130983 4.180399 2.480517 3.478468 3.737946 21 H 5.746557 4.117779 4.117784 3.006153 2.367283 22 O 4.584773 2.803378 4.336730 3.494716 3.486583 23 O 5.182869 4.336728 2.803380 2.941322 2.601249 11 12 13 14 15 11 H 0.000000 12 C 2.198031 0.000000 13 H 2.337031 1.094535 0.000000 14 H 2.931842 1.094887 1.759964 0.000000 15 C 4.367889 3.300469 4.367889 2.880096 0.000000 16 C 3.962753 2.524192 3.474261 2.755049 2.315990 17 C 3.474261 2.964505 3.962751 3.353728 2.315990 18 H 5.421336 4.369770 5.421337 3.848286 1.097632 19 H 4.913286 3.478469 4.313152 3.737950 3.093236 20 H 4.313153 3.972809 4.913285 4.421128 3.093236 21 H 3.974744 3.006152 3.974744 2.367282 1.103073 22 O 4.569514 2.941323 3.940368 2.601254 1.412029 23 O 3.940367 3.494714 4.569513 3.486584 1.412029 16 17 18 19 20 16 C 0.000000 17 C 1.554501 0.000000 18 H 3.152969 3.152970 0.000000 19 H 1.094649 2.209368 3.694381 0.000000 20 H 2.209368 1.094649 3.694380 2.369283 0.000000 21 H 2.947315 2.947316 1.794820 3.888244 3.888244 22 O 1.427236 2.366062 2.052742 2.040189 3.096808 23 O 2.366061 1.427237 2.052742 3.096808 2.040189 21 22 23 21 H 0.000000 22 O 2.073173 0.000000 23 O 2.073174 2.290924 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 -2.019792 0.669819 -0.669299 2 6 0 -2.019791 -0.669824 -0.669297 3 6 0 -0.798593 -1.295825 -0.028900 4 6 0 -0.798595 1.295824 -0.028905 5 1 0 -2.826124 1.275025 -1.075210 6 1 0 -2.826123 -1.275031 -1.075208 7 1 0 -0.822309 -2.389491 -0.051437 8 1 0 -0.822313 2.389491 -0.051449 9 6 0 -0.701477 0.777343 1.433105 10 1 0 0.208569 1.176332 1.892890 11 1 0 -1.547701 1.168520 2.006595 12 6 0 -0.701477 -0.777336 1.433108 13 1 0 -1.547703 -1.168511 2.006597 14 1 0 0.208567 -1.176324 1.892897 15 6 0 2.298742 0.000000 0.298411 16 6 0 0.428090 -0.777252 -0.824242 17 6 0 0.428089 0.777249 -0.824244 18 1 0 3.362524 0.000000 0.027925 19 1 0 0.403458 -1.184644 -1.839959 20 1 0 0.403458 1.184638 -1.839963 21 1 0 2.202212 0.000001 1.397252 22 8 0 1.682019 -1.145462 -0.250583 23 8 0 1.682019 1.145462 -0.250586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133577 1.1805576 1.0811001 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 676.8379623749 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000245 0.000000 Ang= 0.03 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 4260488 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584867209 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000011878 -0.000160833 -0.000014145 2 6 0.000012017 0.000160904 -0.000014000 3 6 0.000054262 0.000017183 0.000075847 4 6 0.000054021 -0.000017246 0.000075846 5 1 0.000020506 0.000085935 -0.000010593 6 1 0.000020464 -0.000085964 -0.000010541 7 1 -0.000030105 0.000064419 -0.000003245 8 1 -0.000030003 -0.000064412 -0.000003166 9 6 -0.000005849 -0.000087045 -0.000018170 10 1 -0.000080592 0.000022317 -0.000008845 11 1 0.000041479 0.000020221 0.000026573 12 6 -0.000005983 0.000086957 -0.000017844 13 1 0.000041535 -0.000020225 0.000026609 14 1 -0.000080632 -0.000022267 -0.000008989 15 6 0.000390058 -0.000000418 0.000664059 16 6 -0.000312348 0.000102139 -0.000074948 17 6 -0.000312169 -0.000102028 -0.000075211 18 1 -0.000280122 0.000000074 -0.000024000 19 1 0.000057264 -0.000014166 0.000135278 20 1 0.000057234 0.000014025 0.000135314 21 1 -0.000163270 0.000000257 -0.000272279 22 8 0.000270137 -0.000400034 -0.000292024 23 8 0.000270219 0.000400206 -0.000291525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664059 RMS 0.000162058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266441 RMS 0.000064548 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= -1.16D-05 DEPred=-8.32D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 8.4853D-01 1.0218D-01 Trust test= 1.40D+00 RLast= 3.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00395 0.00616 0.01121 0.01605 Eigenvalues --- 0.01822 0.01988 0.02932 0.03136 0.03611 Eigenvalues --- 0.04186 0.04418 0.04610 0.04932 0.05012 Eigenvalues --- 0.05185 0.05238 0.05778 0.06547 0.06790 Eigenvalues --- 0.07387 0.07645 0.07760 0.07854 0.08198 Eigenvalues --- 0.08662 0.09113 0.09334 0.10266 0.10286 Eigenvalues --- 0.11832 0.12107 0.12233 0.15618 0.15985 Eigenvalues --- 0.16309 0.19038 0.21764 0.24010 0.24151 Eigenvalues --- 0.25614 0.25810 0.27766 0.27829 0.28674 Eigenvalues --- 0.30108 0.32525 0.32905 0.32916 0.32932 Eigenvalues --- 0.33073 0.33099 0.33321 0.33345 0.33771 Eigenvalues --- 0.35031 0.35864 0.36155 0.36209 0.37974 Eigenvalues --- 0.39416 0.44903 0.52995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00479894D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82913 -0.75265 -0.11375 0.03726 Iteration 1 RMS(Cart)= 0.00493225 RMS(Int)= 0.00003205 Iteration 2 RMS(Cart)= 0.00003668 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53156 -0.00012 0.00004 0.00016 0.00021 2.53176 R2 2.86174 -0.00003 -0.00056 -0.00026 -0.00081 2.86093 R3 2.05382 0.00004 -0.00041 0.00020 -0.00021 2.05361 R4 2.86174 -0.00003 -0.00055 -0.00026 -0.00081 2.86093 R5 2.05382 0.00004 -0.00041 0.00020 -0.00021 2.05361 R6 2.06766 -0.00006 0.00051 -0.00027 0.00024 2.06790 R7 2.93713 0.00000 0.00016 0.00027 0.00043 2.93756 R8 2.93135 0.00000 0.00015 0.00020 0.00035 2.93170 R9 2.06766 -0.00006 0.00051 -0.00027 0.00024 2.06790 R10 2.93713 0.00000 0.00015 0.00027 0.00043 2.93756 R11 2.93135 0.00000 0.00015 0.00020 0.00035 2.93170 R12 2.06904 -0.00006 0.00058 -0.00041 0.00017 2.06921 R13 2.06837 -0.00001 0.00028 -0.00010 0.00018 2.06856 R14 2.93792 -0.00004 -0.00025 -0.00035 -0.00061 2.93731 R15 2.06837 -0.00001 0.00028 -0.00010 0.00018 2.06856 R16 2.06904 -0.00006 0.00058 -0.00041 0.00017 2.06921 R17 2.07422 -0.00027 0.00006 -0.00084 -0.00078 2.07345 R18 2.08451 -0.00026 0.00048 -0.00074 -0.00026 2.08424 R19 2.66835 0.00024 0.00044 0.00023 0.00066 2.66901 R20 2.66835 0.00024 0.00044 0.00023 0.00066 2.66901 R21 2.93758 0.00005 0.00224 -0.00003 0.00221 2.93979 R22 2.06859 -0.00012 0.00055 -0.00053 0.00002 2.06861 R23 2.69709 0.00021 -0.00037 0.00015 -0.00022 2.69687 R24 2.06859 -0.00012 0.00055 -0.00053 0.00002 2.06861 R25 2.69709 0.00021 -0.00037 0.00015 -0.00022 2.69687 A1 1.99696 0.00000 0.00016 -0.00006 0.00011 1.99706 A2 2.16139 0.00008 -0.00047 0.00025 -0.00022 2.16117 A3 2.12472 -0.00008 0.00031 -0.00019 0.00012 2.12484 A4 1.99695 0.00000 0.00016 -0.00006 0.00011 1.99706 A5 2.16139 0.00008 -0.00047 0.00025 -0.00022 2.16117 A6 2.12472 -0.00008 0.00031 -0.00019 0.00012 2.12484 A7 1.96817 -0.00002 0.00063 -0.00029 0.00034 1.96852 A8 1.88627 0.00001 0.00007 -0.00024 -0.00017 1.88610 A9 1.85739 -0.00002 0.00027 -0.00086 -0.00059 1.85680 A10 1.93282 -0.00001 -0.00065 -0.00002 -0.00068 1.93215 A11 1.91849 -0.00002 -0.00003 0.00010 0.00007 1.91856 A12 1.89796 0.00006 -0.00029 0.00136 0.00107 1.89903 A13 1.96817 -0.00002 0.00063 -0.00029 0.00034 1.96852 A14 1.88627 0.00001 0.00007 -0.00024 -0.00017 1.88610 A15 1.85739 -0.00002 0.00027 -0.00086 -0.00059 1.85680 A16 1.93283 -0.00001 -0.00065 -0.00002 -0.00067 1.93215 A17 1.91849 -0.00002 -0.00003 0.00010 0.00007 1.91856 A18 1.89796 0.00006 -0.00029 0.00136 0.00107 1.89903 A19 1.90222 -0.00001 0.00025 -0.00007 0.00018 1.90240 A20 1.90216 0.00002 -0.00043 0.00037 -0.00005 1.90210 A21 1.91090 -0.00001 0.00011 -0.00003 0.00007 1.91098 A22 1.86748 -0.00003 -0.00008 -0.00050 -0.00058 1.86689 A23 1.94380 0.00003 -0.00011 0.00040 0.00029 1.94409 A24 1.93627 0.00000 0.00025 -0.00017 0.00008 1.93634 A25 1.91091 -0.00001 0.00011 -0.00003 0.00007 1.91098 A26 1.90215 0.00002 -0.00043 0.00037 -0.00006 1.90210 A27 1.90222 -0.00001 0.00025 -0.00007 0.00018 1.90240 A28 1.93627 0.00000 0.00025 -0.00017 0.00008 1.93634 A29 1.94380 0.00003 -0.00011 0.00040 0.00029 1.94409 A30 1.86747 -0.00003 -0.00008 -0.00050 -0.00058 1.86689 A31 1.90741 0.00014 0.00169 0.00028 0.00197 1.90938 A32 1.90444 -0.00007 -0.00102 0.00014 -0.00087 1.90357 A33 1.90444 -0.00007 -0.00102 0.00014 -0.00087 1.90357 A34 1.92739 -0.00004 0.00071 -0.00005 0.00068 1.92807 A35 1.92739 -0.00004 0.00071 -0.00005 0.00068 1.92807 A36 1.89246 0.00007 -0.00114 -0.00045 -0.00167 1.89080 A37 1.91166 -0.00003 -0.00034 -0.00008 -0.00043 1.91124 A38 1.91086 0.00001 0.00006 -0.00008 -0.00003 1.91083 A39 1.98498 0.00001 0.00108 0.00130 0.00239 1.98737 A40 1.95214 0.00002 0.00080 -0.00021 0.00059 1.95273 A41 1.83174 0.00006 -0.00060 -0.00007 -0.00070 1.83104 A42 1.87204 -0.00007 -0.00097 -0.00085 -0.00182 1.87022 A43 1.91166 -0.00003 -0.00034 -0.00008 -0.00043 1.91124 A44 1.91086 0.00001 0.00006 -0.00008 -0.00003 1.91083 A45 1.98498 0.00001 0.00108 0.00130 0.00239 1.98737 A46 1.95214 0.00002 0.00079 -0.00021 0.00059 1.95273 A47 1.83174 0.00006 -0.00060 -0.00007 -0.00069 1.83104 A48 1.87204 -0.00007 -0.00097 -0.00085 -0.00182 1.87022 A49 1.90786 -0.00011 -0.00062 -0.00147 -0.00218 1.90568 A50 1.90786 -0.00011 -0.00062 -0.00147 -0.00218 1.90568 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12499 -0.00001 0.00069 0.00004 0.00073 3.12571 D3 -3.12498 0.00001 -0.00069 -0.00004 -0.00073 -3.12571 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13272 0.00001 0.00066 0.00013 0.00079 3.13351 D6 -1.00801 -0.00001 0.00030 -0.00026 0.00004 -1.00797 D7 1.02799 0.00005 0.00014 0.00075 0.00089 1.02888 D8 -0.02509 0.00000 0.00131 0.00018 0.00149 -0.02360 D9 2.11736 -0.00001 0.00096 -0.00021 0.00074 2.11810 D10 -2.12983 0.00005 0.00080 0.00080 0.00160 -2.12823 D11 -3.13272 -0.00001 -0.00066 -0.00013 -0.00079 -3.13351 D12 1.00801 0.00001 -0.00029 0.00026 -0.00003 1.00798 D13 -1.02799 -0.00005 -0.00014 -0.00075 -0.00089 -1.02888 D14 0.02509 0.00000 -0.00132 -0.00018 -0.00150 0.02359 D15 -2.11736 0.00001 -0.00096 0.00022 -0.00074 -2.11810 D16 2.12983 -0.00005 -0.00080 -0.00080 -0.00160 2.12823 D17 -0.95605 0.00000 0.00032 -0.00026 0.00006 -0.95599 D18 1.16471 0.00001 0.00042 -0.00026 0.00016 1.16487 D19 -3.08612 -0.00003 0.00022 -0.00068 -0.00046 -3.08658 D20 -3.11992 0.00002 -0.00010 0.00029 0.00019 -3.11974 D21 -0.99916 0.00003 0.00000 0.00029 0.00029 -0.99887 D22 1.03319 0.00000 -0.00019 -0.00014 -0.00034 1.03286 D23 1.05346 0.00001 0.00053 -0.00069 -0.00017 1.05329 D24 -3.10896 0.00001 0.00063 -0.00069 -0.00007 -3.10903 D25 -1.07661 -0.00002 0.00043 -0.00112 -0.00069 -1.07730 D26 0.97424 0.00003 -0.00017 0.00066 0.00050 0.97474 D27 -1.17220 0.00001 -0.00097 0.00103 0.00006 -1.17214 D28 3.01736 0.00009 -0.00048 0.00132 0.00082 3.01818 D29 3.11066 -0.00002 0.00075 -0.00017 0.00059 3.11125 D30 0.96423 -0.00003 -0.00005 0.00020 0.00015 0.96438 D31 -1.12940 0.00004 0.00044 0.00049 0.00092 -1.12849 D32 -1.05393 0.00000 -0.00025 0.00072 0.00048 -1.05345 D33 3.08282 -0.00001 -0.00105 0.00109 0.00004 3.08286 D34 0.98919 0.00007 -0.00056 0.00138 0.00081 0.98999 D35 3.08612 0.00003 -0.00023 0.00068 0.00045 3.08657 D36 -1.16471 -0.00001 -0.00042 0.00025 -0.00017 -1.16488 D37 0.95605 0.00000 -0.00032 0.00025 -0.00007 0.95599 D38 -1.03320 0.00000 0.00019 0.00014 0.00033 -1.03287 D39 0.99916 -0.00003 -0.00001 -0.00029 -0.00029 0.99887 D40 3.11992 -0.00002 0.00010 -0.00029 -0.00019 3.11973 D41 1.07660 0.00002 -0.00044 0.00112 0.00069 1.07729 D42 3.10896 -0.00001 -0.00063 0.00069 0.00006 3.10902 D43 -1.05346 -0.00001 -0.00053 0.00069 0.00017 -1.05330 D44 -0.97424 -0.00003 0.00017 -0.00067 -0.00050 -0.97474 D45 1.17220 -0.00001 0.00097 -0.00103 -0.00006 1.17214 D46 -3.01736 -0.00009 0.00048 -0.00132 -0.00083 -3.01818 D47 -3.11066 0.00002 -0.00075 0.00016 -0.00059 -3.11125 D48 -0.96422 0.00003 0.00005 -0.00020 -0.00015 -0.96437 D49 1.12941 -0.00004 -0.00044 -0.00050 -0.00092 1.12849 D50 1.05393 0.00000 0.00025 -0.00072 -0.00048 1.05345 D51 -3.08282 0.00001 0.00105 -0.00109 -0.00004 -3.08286 D52 -0.98919 -0.00007 0.00056 -0.00138 -0.00081 -0.98999 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10007 -0.00001 0.00031 -0.00033 -0.00002 -2.10009 D55 2.10496 0.00000 0.00032 0.00015 0.00047 2.10543 D56 -2.10495 0.00000 -0.00031 -0.00015 -0.00046 -2.10541 D57 2.07816 -0.00001 0.00000 -0.00048 -0.00048 2.07768 D58 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D59 2.10007 0.00001 -0.00030 0.00033 0.00003 2.10010 D60 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D61 -2.07816 0.00001 0.00002 0.00048 0.00050 -2.07766 D62 -2.37801 -0.00001 -0.00790 -0.01007 -0.01796 -2.39597 D63 1.80829 -0.00012 -0.00977 -0.01047 -0.02026 1.78804 D64 -0.30561 -0.00009 -0.01037 -0.01009 -0.02045 -0.32606 D65 2.37801 0.00001 0.00790 0.01007 0.01796 2.39597 D66 -1.80829 0.00012 0.00977 0.01047 0.02026 -1.78804 D67 0.30561 0.00009 0.01037 0.01009 0.02045 0.32606 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12178 -0.00001 -0.00036 0.00030 -0.00006 -2.12184 D70 2.13730 0.00003 0.00074 0.00146 0.00221 2.13951 D71 2.12178 0.00001 0.00036 -0.00030 0.00006 2.12184 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02411 0.00004 0.00111 0.00115 0.00227 -2.02184 D74 -2.13730 -0.00003 -0.00075 -0.00145 -0.00221 -2.13951 D75 2.02411 -0.00004 -0.00111 -0.00115 -0.00227 2.02184 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.90593 0.00004 0.00642 0.00541 0.01182 -1.89411 D78 0.18312 0.00005 0.00620 0.00598 0.01217 0.19529 D79 2.26181 0.00007 0.00635 0.00529 0.01163 2.27344 D80 1.90593 -0.00004 -0.00641 -0.00541 -0.01182 1.89411 D81 -0.18312 -0.00005 -0.00620 -0.00598 -0.01217 -0.19529 D82 -2.26181 -0.00007 -0.00634 -0.00530 -0.01163 -2.27344 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.041526 0.001800 NO RMS Displacement 0.004941 0.001200 NO Predicted change in Energy=-7.634439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534687 0.225533 0.011840 2 6 0 -0.534873 -1.114219 0.011258 3 6 0 0.679121 -1.740641 0.663807 4 6 0 0.679480 0.851051 0.664934 5 1 0 -1.336412 0.830775 -0.402759 6 1 0 -1.336766 -1.718876 -0.403868 7 1 0 0.655336 -2.834436 0.641370 8 1 0 0.655998 1.944872 0.643443 9 6 0 0.761213 0.331738 2.127830 10 1 0 1.666201 0.730724 2.597701 11 1 0 -0.090953 0.722902 2.692652 12 6 0 0.760993 -1.222621 2.127155 13 1 0 -0.091289 -1.614035 2.691628 14 1 0 1.665864 -1.622271 2.596688 15 6 0 3.765990 -0.445382 1.029486 16 6 0 1.913617 -1.222461 -0.119974 17 6 0 1.913833 0.333209 -0.119298 18 1 0 4.835759 -0.445424 0.785585 19 1 0 1.898526 -1.630014 -1.135825 20 1 0 1.898854 0.741649 -1.134795 21 1 0 3.640069 -0.445840 2.125207 22 8 0 3.163478 -1.590110 0.462571 23 8 0 3.163795 0.700006 0.463566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339752 0.000000 3 C 2.400881 1.513937 0.000000 4 C 1.513937 2.400881 2.591692 0.000000 5 H 1.086726 2.144032 3.436875 2.281271 0.000000 6 H 2.144032 1.086726 2.281273 3.436875 2.549651 7 H 3.343034 2.184671 1.094284 3.685642 4.300120 8 H 2.184670 3.343033 3.685642 1.094284 2.511066 9 C 2.483556 2.872370 2.538672 1.554487 3.324597 10 H 3.433046 3.865001 3.289669 2.173405 4.245993 11 H 2.762432 3.280541 3.283027 2.172931 3.338319 12 C 2.872367 2.483554 1.554488 2.538671 3.875049 13 H 3.280530 2.762420 2.172928 3.283020 4.135536 14 H 3.865002 3.433047 2.173408 3.289673 4.901814 15 C 4.470072 4.470073 3.367518 3.367518 5.451092 16 C 2.847499 2.454392 1.551388 2.537445 3.854664 17 C 2.454392 2.847500 2.537444 1.551389 3.300305 18 H 5.467226 5.467226 4.355464 4.355464 6.413778 19 H 3.268136 2.739211 2.176663 3.299165 4.130095 20 H 2.739209 3.268135 3.299163 2.176664 3.318248 21 H 4.727118 4.727119 3.546747 3.546747 5.725882 22 O 4.144411 3.756056 2.497035 3.488619 5.182517 23 O 3.756055 4.144411 3.488619 2.497036 4.584701 6 7 8 9 10 6 H 0.000000 7 H 2.511069 0.000000 8 H 4.300119 4.779309 0.000000 9 C 3.875053 3.499348 2.194693 0.000000 10 H 4.901814 4.190400 2.512726 1.094976 0.000000 11 H 4.135550 4.173651 2.500081 1.094632 1.759735 12 C 3.324597 2.194691 3.499348 1.554359 2.203718 13 H 3.338308 2.500078 4.173646 2.197876 2.931807 14 H 4.245994 2.512724 4.190406 2.203718 2.352996 15 C 5.451093 3.941369 3.941369 3.292258 2.872566 16 C 3.300305 2.182059 3.492336 2.965837 3.355876 17 C 3.854663 3.492336 2.182059 2.525494 2.757068 18 H 6.413779 4.817066 4.817066 4.359763 3.835777 19 H 3.318248 2.480842 4.182043 3.974090 4.423379 20 H 4.130094 4.182043 2.480840 3.479508 3.739756 21 H 5.725883 4.100707 4.100708 2.982021 2.345999 22 O 4.584702 2.805547 4.337772 3.498209 3.490973 23 O 5.182518 4.337772 2.805547 2.945810 2.607348 11 12 13 14 15 11 H 0.000000 12 C 2.197876 0.000000 13 H 2.336937 1.094633 0.000000 14 H 2.931800 1.094976 1.759736 0.000000 15 C 4.359704 3.292261 4.359710 2.872581 0.000000 16 C 3.964039 2.525496 3.475354 2.757078 2.314389 17 C 3.475355 2.965838 3.964036 3.355886 2.314388 18 H 5.410581 4.359766 5.410588 3.835792 1.097221 19 H 4.914415 3.479509 4.313817 3.739765 3.095052 20 H 4.313819 3.974090 4.914410 4.423388 3.095052 21 H 3.950757 2.982025 3.950765 2.346011 1.102933 22 O 4.573249 2.945813 3.944968 2.607361 1.412380 23 O 3.944963 3.498211 4.573250 3.490985 1.412380 16 17 18 19 20 16 C 0.000000 17 C 1.555670 0.000000 18 H 3.156381 3.156380 0.000000 19 H 1.094660 2.210838 3.704378 0.000000 20 H 2.210838 1.094660 3.704377 2.371663 0.000000 21 H 2.936769 2.936769 1.795623 3.881954 3.881954 22 O 1.427122 2.366293 2.052114 2.038766 3.096442 23 O 2.366293 1.427122 2.052114 3.096442 2.038766 21 22 23 21 H 0.000000 22 O 2.073849 0.000000 23 O 2.073849 2.290117 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 -2.018430 0.669876 -0.669573 2 6 0 -2.018431 -0.669876 -0.669572 3 6 0 -0.797945 -1.295846 -0.028805 4 6 0 -0.797945 1.295846 -0.028807 5 1 0 -2.824308 1.274826 -1.076475 6 1 0 -2.824310 -1.274825 -1.076474 7 1 0 -0.821795 -2.389654 -0.050531 8 1 0 -0.821794 2.389655 -0.050539 9 6 0 -0.701654 0.777182 1.433433 10 1 0 0.207886 1.176498 1.894146 11 1 0 -1.548240 1.168474 2.006497 12 6 0 -0.701658 -0.777177 1.433435 13 1 0 -1.548253 -1.168463 2.006491 14 1 0 0.207875 -1.176498 1.894157 15 6 0 2.292209 0.000000 0.305723 16 6 0 0.428655 -0.777837 -0.824998 17 6 0 0.428655 0.777834 -0.825000 18 1 0 3.359511 0.000000 0.051240 19 1 0 0.403562 -1.185834 -1.840473 20 1 0 0.403562 1.185829 -1.840476 21 1 0 2.177146 0.000001 1.402637 22 8 0 1.684276 -1.145059 -0.254700 23 8 0 1.684276 1.145058 -0.254702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116796 1.1810906 1.0820498 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 676.8695449873 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000346 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876902 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000115091 -0.000343082 -0.000072624 2 6 -0.000114489 0.000343273 -0.000072683 3 6 0.000249111 -0.000154878 0.000226594 4 6 0.000249596 0.000154518 0.000226068 5 1 -0.000039418 0.000130669 -0.000031714 6 1 -0.000039443 -0.000130762 -0.000031727 7 1 -0.000036115 0.000144204 -0.000049326 8 1 -0.000036114 -0.000144145 -0.000049221 9 6 0.000021110 0.000067495 -0.000028719 10 1 -0.000112657 0.000008057 -0.000041776 11 1 0.000065475 -0.000004821 -0.000031929 12 6 0.000020915 -0.000067581 -0.000028747 13 1 0.000065659 0.000004950 -0.000031752 14 1 -0.000112615 -0.000008042 -0.000041998 15 6 0.000179960 -0.000000219 0.000263516 16 6 -0.000350391 0.000414281 -0.000235557 17 6 -0.000350869 -0.000413633 -0.000235839 18 1 -0.000190097 -0.000000054 0.000077915 19 1 -0.000034777 0.000062439 0.000175402 20 1 -0.000034779 -0.000062563 0.000175328 21 1 0.000005162 0.000000085 -0.000239307 22 8 0.000354952 -0.000240168 0.000039013 23 8 0.000354914 0.000239978 0.000039082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414281 RMS 0.000171517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389755 RMS 0.000074622 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.69D-06 DEPred=-7.63D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 8.4853D-01 1.7090D-01 Trust test= 1.27D+00 RLast= 5.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00365 0.00616 0.01119 0.01605 Eigenvalues --- 0.01823 0.01990 0.02951 0.03134 0.03612 Eigenvalues --- 0.04185 0.04419 0.04651 0.04932 0.04973 Eigenvalues --- 0.05188 0.05308 0.05772 0.06548 0.06765 Eigenvalues --- 0.07360 0.07646 0.07763 0.07857 0.08175 Eigenvalues --- 0.08477 0.08909 0.09330 0.10265 0.10439 Eigenvalues --- 0.11816 0.12118 0.12223 0.15533 0.15987 Eigenvalues --- 0.16317 0.19030 0.22629 0.24126 0.24152 Eigenvalues --- 0.25731 0.25809 0.27765 0.27976 0.28825 Eigenvalues --- 0.30350 0.32358 0.32905 0.32916 0.32942 Eigenvalues --- 0.33073 0.33120 0.33321 0.33345 0.33765 Eigenvalues --- 0.34719 0.35940 0.36118 0.36209 0.38292 Eigenvalues --- 0.39383 0.45728 0.53158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.48619580D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55691 -1.00650 0.35490 0.08530 0.00939 Iteration 1 RMS(Cart)= 0.00181207 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53176 -0.00020 -0.00010 -0.00014 -0.00024 2.53153 R2 2.86093 0.00017 0.00006 0.00057 0.00063 2.86156 R3 2.05361 0.00011 0.00012 0.00011 0.00023 2.05384 R4 2.86093 0.00017 0.00006 0.00057 0.00063 2.86156 R5 2.05361 0.00011 0.00012 0.00011 0.00023 2.05384 R6 2.06790 -0.00014 -0.00019 -0.00010 -0.00029 2.06761 R7 2.93756 -0.00011 -0.00009 -0.00033 -0.00042 2.93714 R8 2.93170 -0.00003 0.00006 -0.00023 -0.00017 2.93153 R9 2.06790 -0.00014 -0.00019 -0.00010 -0.00029 2.06761 R10 2.93756 -0.00011 -0.00009 -0.00033 -0.00042 2.93713 R11 2.93170 -0.00003 0.00006 -0.00023 -0.00017 2.93153 R12 2.06921 -0.00011 -0.00021 0.00005 -0.00017 2.06904 R13 2.06856 -0.00007 -0.00004 -0.00009 -0.00012 2.06843 R14 2.93731 0.00003 -0.00029 0.00028 -0.00001 2.93730 R15 2.06856 -0.00007 -0.00004 -0.00009 -0.00012 2.06843 R16 2.06921 -0.00011 -0.00022 0.00005 -0.00017 2.06904 R17 2.07345 -0.00020 -0.00072 -0.00002 -0.00074 2.07271 R18 2.08424 -0.00024 -0.00078 0.00004 -0.00073 2.08351 R19 2.66901 0.00007 0.00068 -0.00020 0.00049 2.66950 R20 2.66901 0.00007 0.00068 -0.00019 0.00049 2.66950 R21 2.93979 -0.00027 -0.00029 -0.00052 -0.00081 2.93898 R22 2.06861 -0.00019 -0.00036 -0.00012 -0.00048 2.06813 R23 2.69687 0.00039 0.00064 0.00049 0.00113 2.69800 R24 2.06861 -0.00019 -0.00036 -0.00012 -0.00048 2.06813 R25 2.69687 0.00039 0.00064 0.00049 0.00113 2.69800 A1 1.99706 -0.00002 -0.00012 -0.00003 -0.00015 1.99691 A2 2.16117 0.00009 0.00065 0.00006 0.00071 2.16188 A3 2.12484 -0.00007 -0.00052 -0.00003 -0.00055 2.12429 A4 1.99706 -0.00002 -0.00012 -0.00003 -0.00015 1.99691 A5 2.16117 0.00009 0.00065 0.00006 0.00071 2.16188 A6 2.12484 -0.00007 -0.00052 -0.00003 -0.00055 2.12429 A7 1.96852 -0.00005 -0.00039 -0.00007 -0.00046 1.96806 A8 1.88610 0.00003 0.00010 -0.00001 0.00008 1.88618 A9 1.85680 -0.00001 -0.00047 0.00005 -0.00042 1.85638 A10 1.93215 0.00001 0.00003 0.00025 0.00028 1.93243 A11 1.91856 0.00001 0.00009 -0.00004 0.00005 1.91861 A12 1.89903 0.00001 0.00066 -0.00019 0.00047 1.89951 A13 1.96852 -0.00005 -0.00039 -0.00007 -0.00046 1.96806 A14 1.88610 0.00003 0.00010 -0.00002 0.00008 1.88618 A15 1.85680 -0.00001 -0.00047 0.00005 -0.00042 1.85638 A16 1.93215 0.00001 0.00003 0.00025 0.00028 1.93243 A17 1.91856 0.00001 0.00009 -0.00003 0.00005 1.91861 A18 1.89903 0.00001 0.00066 -0.00019 0.00047 1.89950 A19 1.90240 -0.00001 -0.00008 0.00008 0.00000 1.90240 A20 1.90210 0.00000 0.00020 -0.00038 -0.00018 1.90192 A21 1.91098 -0.00002 -0.00006 0.00002 -0.00004 1.91094 A22 1.86689 -0.00002 -0.00047 0.00009 -0.00038 1.86651 A23 1.94409 0.00003 0.00034 0.00014 0.00048 1.94457 A24 1.93634 0.00002 0.00007 0.00004 0.00011 1.93645 A25 1.91098 -0.00002 -0.00006 0.00002 -0.00004 1.91094 A26 1.90210 0.00000 0.00020 -0.00038 -0.00018 1.90191 A27 1.90240 -0.00001 -0.00009 0.00008 0.00000 1.90240 A28 1.93634 0.00002 0.00007 0.00004 0.00011 1.93645 A29 1.94409 0.00003 0.00034 0.00014 0.00048 1.94457 A30 1.86689 -0.00002 -0.00047 0.00009 -0.00038 1.86651 A31 1.90938 -0.00001 0.00125 -0.00066 0.00059 1.90997 A32 1.90357 0.00000 -0.00025 -0.00002 -0.00027 1.90330 A33 1.90357 0.00000 -0.00025 -0.00001 -0.00027 1.90330 A34 1.92807 0.00000 -0.00027 0.00058 0.00031 1.92838 A35 1.92807 0.00000 -0.00027 0.00058 0.00031 1.92838 A36 1.89080 0.00001 -0.00023 -0.00047 -0.00069 1.89011 A37 1.91124 0.00002 -0.00007 0.00015 0.00008 1.91131 A38 1.91083 -0.00003 0.00008 -0.00057 -0.00049 1.91033 A39 1.98737 -0.00002 0.00049 0.00030 0.00078 1.98815 A40 1.95273 -0.00001 0.00013 0.00003 0.00016 1.95289 A41 1.83104 0.00004 0.00014 -0.00015 -0.00001 1.83103 A42 1.87022 -0.00001 -0.00076 0.00027 -0.00049 1.86973 A43 1.91124 0.00002 -0.00007 0.00015 0.00008 1.91131 A44 1.91083 -0.00003 0.00008 -0.00057 -0.00049 1.91033 A45 1.98737 -0.00002 0.00049 0.00030 0.00078 1.98815 A46 1.95273 -0.00001 0.00013 0.00003 0.00016 1.95289 A47 1.83104 0.00004 0.00014 -0.00015 -0.00001 1.83103 A48 1.87022 -0.00001 -0.00076 0.00027 -0.00049 1.86973 A49 1.90568 -0.00005 -0.00093 -0.00024 -0.00115 1.90453 A50 1.90568 -0.00005 -0.00093 -0.00024 -0.00115 1.90453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12571 0.00002 0.00053 0.00006 0.00059 3.12630 D3 -3.12571 -0.00002 -0.00053 -0.00006 -0.00059 -3.12630 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13351 -0.00003 0.00007 -0.00026 -0.00020 3.13332 D6 -1.00797 -0.00002 -0.00008 -0.00001 -0.00009 -1.00806 D7 1.02888 0.00000 0.00050 -0.00021 0.00029 1.02917 D8 -0.02360 -0.00001 0.00059 -0.00020 0.00039 -0.02320 D9 2.11810 0.00000 0.00045 0.00005 0.00050 2.11860 D10 -2.12823 0.00001 0.00102 -0.00015 0.00088 -2.12735 D11 -3.13351 0.00003 -0.00007 0.00026 0.00020 -3.13332 D12 1.00798 0.00002 0.00008 0.00001 0.00009 1.00806 D13 -1.02888 0.00000 -0.00050 0.00021 -0.00029 -1.02917 D14 0.02359 0.00001 -0.00059 0.00020 -0.00039 0.02320 D15 -2.11810 0.00000 -0.00045 -0.00005 -0.00050 -2.11861 D16 2.12823 -0.00001 -0.00102 0.00015 -0.00088 2.12735 D17 -0.95599 -0.00002 -0.00012 -0.00003 -0.00015 -0.95614 D18 1.16487 -0.00001 0.00006 -0.00022 -0.00016 1.16471 D19 -3.08658 -0.00003 -0.00044 -0.00027 -0.00072 -3.08730 D20 -3.11974 0.00001 0.00028 -0.00009 0.00019 -3.11955 D21 -0.99887 0.00002 0.00045 -0.00027 0.00018 -0.99869 D22 1.03286 -0.00001 -0.00005 -0.00033 -0.00038 1.03248 D23 1.05329 -0.00002 -0.00027 -0.00008 -0.00035 1.05293 D24 -3.10903 0.00000 -0.00010 -0.00026 -0.00036 -3.10939 D25 -1.07730 -0.00003 -0.00060 -0.00032 -0.00092 -1.07822 D26 0.97474 0.00002 0.00048 -0.00008 0.00040 0.97513 D27 -1.17214 0.00004 0.00031 0.00015 0.00046 -1.17167 D28 3.01818 0.00007 0.00091 0.00002 0.00093 3.01911 D29 3.11125 -0.00004 -0.00023 -0.00016 -0.00039 3.11086 D30 0.96438 -0.00002 -0.00040 0.00007 -0.00032 0.96405 D31 -1.12849 0.00001 0.00020 -0.00006 0.00014 -1.12835 D32 -1.05345 -0.00001 0.00028 0.00000 0.00029 -1.05317 D33 3.08286 0.00000 0.00012 0.00024 0.00035 3.08321 D34 0.98999 0.00004 0.00071 0.00010 0.00082 0.99081 D35 3.08657 0.00003 0.00045 0.00028 0.00072 3.08729 D36 -1.16488 0.00001 -0.00006 0.00022 0.00017 -1.16472 D37 0.95599 0.00002 0.00012 0.00004 0.00016 0.95614 D38 -1.03287 0.00001 0.00005 0.00033 0.00038 -1.03248 D39 0.99887 -0.00002 -0.00045 0.00028 -0.00017 0.99869 D40 3.11973 -0.00001 -0.00028 0.00010 -0.00018 3.11955 D41 1.07729 0.00003 0.00060 0.00032 0.00093 1.07822 D42 3.10902 0.00000 0.00010 0.00027 0.00037 3.10939 D43 -1.05330 0.00002 0.00027 0.00009 0.00036 -1.05294 D44 -0.97474 -0.00002 -0.00048 0.00008 -0.00040 -0.97513 D45 1.17214 -0.00004 -0.00031 -0.00015 -0.00046 1.17167 D46 -3.01818 -0.00007 -0.00091 -0.00002 -0.00093 -3.01911 D47 -3.11125 0.00004 0.00022 0.00016 0.00039 -3.11086 D48 -0.96437 0.00002 0.00039 -0.00007 0.00032 -0.96405 D49 1.12849 -0.00001 -0.00020 0.00006 -0.00014 1.12835 D50 1.05345 0.00001 -0.00029 0.00000 -0.00029 1.05317 D51 -3.08286 0.00000 -0.00012 -0.00024 -0.00035 -3.08321 D52 -0.98999 -0.00004 -0.00071 -0.00010 -0.00082 -0.99081 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10009 0.00000 -0.00026 0.00044 0.00018 -2.09991 D55 2.10543 -0.00001 0.00007 0.00020 0.00027 2.10570 D56 -2.10541 0.00001 -0.00007 -0.00021 -0.00028 -2.10569 D57 2.07768 0.00001 -0.00033 0.00023 -0.00010 2.07758 D58 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D59 2.10010 0.00000 0.00025 -0.00044 -0.00019 2.09991 D60 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D61 -2.07766 -0.00001 0.00033 -0.00024 0.00009 -2.07757 D62 -2.39597 -0.00003 -0.00399 -0.00301 -0.00700 -2.40297 D63 1.78804 -0.00003 -0.00521 -0.00254 -0.00775 1.78029 D64 -0.32606 -0.00003 -0.00457 -0.00331 -0.00788 -0.33394 D65 2.39597 0.00003 0.00399 0.00301 0.00700 2.40297 D66 -1.78804 0.00003 0.00521 0.00254 0.00775 -1.78029 D67 0.32606 0.00003 0.00457 0.00331 0.00787 0.33394 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12184 0.00003 -0.00014 0.00060 0.00046 -2.12137 D70 2.13951 0.00002 0.00062 0.00035 0.00097 2.14048 D71 2.12184 -0.00003 0.00014 -0.00060 -0.00046 2.12137 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02184 -0.00001 0.00076 -0.00025 0.00051 -2.02133 D74 -2.13951 -0.00002 -0.00062 -0.00035 -0.00097 -2.14048 D75 2.02184 0.00001 -0.00076 0.00025 -0.00051 2.02133 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89411 -0.00002 0.00243 0.00174 0.00417 -1.88994 D78 0.19529 0.00002 0.00271 0.00199 0.00470 0.19999 D79 2.27344 0.00002 0.00256 0.00208 0.00465 2.27809 D80 1.89411 0.00002 -0.00244 -0.00173 -0.00417 1.88994 D81 -0.19529 -0.00002 -0.00271 -0.00199 -0.00470 -0.19999 D82 -2.27344 -0.00002 -0.00257 -0.00208 -0.00465 -2.27809 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.014346 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-1.773075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534612 0.225470 0.012346 2 6 0 -0.534799 -1.114155 0.011765 3 6 0 0.679795 -1.740510 0.664038 4 6 0 0.680154 0.850921 0.665164 5 1 0 -1.335960 0.831416 -0.402267 6 1 0 -1.336314 -1.719518 -0.403375 7 1 0 0.655799 -2.834140 0.641275 8 1 0 0.656462 1.944577 0.643350 9 6 0 0.762399 0.331736 2.127840 10 1 0 1.667180 0.731181 2.597517 11 1 0 -0.089587 0.722983 2.692751 12 6 0 0.762183 -1.222618 2.127165 13 1 0 -0.089914 -1.614119 2.691733 14 1 0 1.666851 -1.622723 2.596498 15 6 0 3.764509 -0.445383 1.030333 16 6 0 1.913432 -1.222245 -0.120862 17 6 0 1.913649 0.332995 -0.120186 18 1 0 4.835108 -0.445428 0.791901 19 1 0 1.896900 -1.629870 -1.136389 20 1 0 1.897230 0.741507 -1.135358 21 1 0 3.632478 -0.445841 2.124944 22 8 0 3.164943 -1.590036 0.459512 23 8 0 3.165261 0.699932 0.460508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339626 0.000000 3 C 2.400951 1.514271 0.000000 4 C 1.514271 2.400951 2.591432 0.000000 5 H 1.086845 2.144418 3.437307 2.281338 0.000000 6 H 2.144418 1.086845 2.281339 3.437307 2.550934 7 H 3.342730 2.184526 1.094130 3.685219 4.300277 8 H 2.184526 3.342730 3.685219 1.094130 2.510416 9 C 2.483716 2.872473 2.538453 1.554265 3.324791 10 H 3.433182 3.865241 3.289761 2.173142 4.245892 11 H 2.762270 3.280393 3.282746 2.172551 3.338314 12 C 2.872472 2.483716 1.554265 2.538452 3.875473 13 H 3.280389 2.762266 2.172549 3.282743 4.135953 14 H 3.865242 3.433183 2.173144 3.289762 4.902271 15 C 4.468645 4.468645 3.365559 3.365561 5.449527 16 C 2.847200 2.454202 1.551299 2.537091 3.854253 17 C 2.454202 2.847200 2.537090 1.551300 3.299689 18 H 5.467331 5.467331 4.354333 4.354335 6.413926 19 H 3.267129 2.738134 2.176034 3.298543 4.128952 20 H 2.738134 3.267129 3.298543 2.176034 3.316477 21 H 4.719996 4.719996 3.539597 3.539600 5.718702 22 O 4.145206 3.756997 2.498087 3.489232 5.183071 23 O 3.756997 4.145206 3.489231 2.498088 4.585048 6 7 8 9 10 6 H 0.000000 7 H 2.510417 0.000000 8 H 4.300277 4.778718 0.000000 9 C 3.875473 3.499144 2.194582 0.000000 10 H 4.902271 4.190619 2.512499 1.094889 0.000000 11 H 4.135957 4.173401 2.499785 1.094567 1.759365 12 C 3.324791 2.194582 3.499144 1.554354 2.203992 13 H 3.338310 2.499783 4.173400 2.197899 2.932011 14 H 4.245893 2.512500 4.190621 2.203992 2.353904 15 C 5.449526 3.939747 3.939749 3.289545 2.870394 16 C 3.299689 2.181903 3.491813 2.965872 3.356501 17 C 3.854253 3.491812 2.181903 2.525668 2.757754 18 H 6.413926 4.816146 4.816148 4.356108 3.831505 19 H 3.316477 2.480058 4.181247 3.973686 4.423730 20 H 4.128952 4.181247 2.480057 3.479111 3.739971 21 H 5.718701 4.094614 4.094617 2.973548 2.339039 22 O 4.585047 2.806536 4.338175 3.499821 3.493194 23 O 5.183070 4.338174 2.806536 2.947764 2.609987 11 12 13 14 15 11 H 0.000000 12 C 2.197900 0.000000 13 H 2.337102 1.094567 0.000000 14 H 2.932008 1.094889 1.759365 0.000000 15 C 4.356922 3.289544 4.356922 2.870396 0.000000 16 C 3.963889 2.525668 3.475291 2.757758 2.314141 17 C 3.475292 2.965871 3.963887 3.356503 2.314141 18 H 5.406573 4.356108 5.406574 3.831508 1.096828 19 H 4.913691 3.479112 4.313026 3.739975 3.096071 20 H 4.313027 3.973686 4.913688 4.423732 3.096071 21 H 3.942375 2.973547 3.942375 2.339039 1.102545 22 O 4.574864 2.947766 3.946832 2.609992 1.412638 23 O 3.946831 3.499819 4.574862 3.493195 1.412638 16 17 18 19 20 16 C 0.000000 17 C 1.555240 0.000000 18 H 3.157969 3.157969 0.000000 19 H 1.094407 2.210382 3.708675 0.000000 20 H 2.210382 1.094407 3.708675 2.371377 0.000000 21 H 2.932842 2.932842 1.795362 3.879490 3.879491 22 O 1.427720 2.366397 2.051843 2.038730 3.096256 23 O 2.366397 1.427720 2.051843 3.096256 2.038730 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073990 2.289968 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 -2.018391 0.669811 -0.669570 2 6 0 -2.018390 -0.669815 -0.669568 3 6 0 -0.797622 -1.295716 -0.028482 4 6 0 -0.797624 1.295716 -0.028485 5 1 0 -2.823691 1.275465 -1.076888 6 1 0 -2.823690 -1.275470 -1.076885 7 1 0 -0.821675 -2.389359 -0.050543 8 1 0 -0.821677 2.389359 -0.050551 9 6 0 -0.701544 0.777179 1.433577 10 1 0 0.207560 1.176955 1.894545 11 1 0 -1.548231 1.168554 2.006311 12 6 0 -0.701543 -0.777175 1.433580 13 1 0 -1.548233 -1.168548 2.006311 14 1 0 0.207559 -1.176949 1.894552 15 6 0 2.290217 0.000001 0.308204 16 6 0 0.428500 -0.777621 -0.825182 17 6 0 0.428499 0.777619 -0.825183 18 1 0 3.358525 0.000001 0.059707 19 1 0 0.402470 -1.185691 -1.840331 20 1 0 0.402469 1.185687 -1.840334 21 1 0 2.168492 0.000001 1.404009 22 8 0 1.685470 -1.144984 -0.256452 23 8 0 1.685469 1.144984 -0.256453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112921 1.1810588 1.0822343 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 676.8640559638 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879916 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000046881 -0.000119156 -0.000033973 2 6 -0.000046682 0.000119180 -0.000033966 3 6 0.000127805 -0.000054216 0.000111248 4 6 0.000128180 0.000054052 0.000110967 5 1 -0.000010330 0.000040374 -0.000004796 6 1 -0.000010336 -0.000040416 -0.000004813 7 1 -0.000016791 0.000046985 -0.000024832 8 1 -0.000016814 -0.000046952 -0.000024814 9 6 -0.000017464 0.000071635 -0.000008679 10 1 -0.000041885 -0.000010639 -0.000015987 11 1 0.000016246 -0.000018356 0.000002693 12 6 -0.000017638 -0.000071652 -0.000008832 13 1 0.000016328 0.000018380 0.000002841 14 1 -0.000041925 0.000010609 -0.000016103 15 6 -0.000086550 0.000000030 -0.000116481 16 6 -0.000118150 0.000200691 -0.000082559 17 6 -0.000118455 -0.000200493 -0.000082619 18 1 -0.000014076 0.000000021 0.000050563 19 1 0.000018215 0.000014361 0.000048955 20 1 0.000018238 -0.000014396 0.000048924 21 1 0.000015319 0.000000080 -0.000031734 22 8 0.000131768 -0.000064250 0.000056929 23 8 0.000131875 0.000064125 0.000057068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200691 RMS 0.000068859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113527 RMS 0.000025456 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.01D-06 DEPred=-1.77D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6806D-02 Trust test= 1.70D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00328 0.00365 0.00617 0.01128 0.01605 Eigenvalues --- 0.01824 0.01990 0.02947 0.03133 0.03612 Eigenvalues --- 0.04184 0.04417 0.04589 0.04931 0.04962 Eigenvalues --- 0.05192 0.05206 0.05745 0.06549 0.06739 Eigenvalues --- 0.07427 0.07646 0.07764 0.07906 0.08169 Eigenvalues --- 0.08393 0.08877 0.09421 0.10257 0.10870 Eigenvalues --- 0.11810 0.12177 0.12219 0.14600 0.15988 Eigenvalues --- 0.16320 0.19027 0.20740 0.24152 0.24297 Eigenvalues --- 0.25807 0.25809 0.27764 0.27852 0.28649 Eigenvalues --- 0.30211 0.32893 0.32905 0.32916 0.33073 Eigenvalues --- 0.33084 0.33137 0.33327 0.33345 0.33777 Eigenvalues --- 0.34518 0.36103 0.36189 0.36209 0.36446 Eigenvalues --- 0.38552 0.39370 0.50932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.35616856D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15595 -0.03864 -0.31759 0.17652 0.02377 Iteration 1 RMS(Cart)= 0.00035320 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53153 -0.00008 -0.00007 -0.00007 -0.00014 2.53139 R2 2.86156 0.00006 0.00019 0.00016 0.00035 2.86191 R3 2.05384 0.00003 0.00010 -0.00001 0.00009 2.05393 R4 2.86156 0.00006 0.00019 0.00016 0.00035 2.86191 R5 2.05384 0.00003 0.00010 -0.00001 0.00009 2.05393 R6 2.06761 -0.00005 -0.00014 -0.00001 -0.00015 2.06746 R7 2.93714 -0.00003 -0.00011 -0.00007 -0.00018 2.93695 R8 2.93153 0.00001 -0.00002 -0.00002 -0.00003 2.93150 R9 2.06761 -0.00005 -0.00014 -0.00001 -0.00015 2.06746 R10 2.93713 -0.00003 -0.00011 -0.00007 -0.00018 2.93695 R11 2.93153 0.00001 -0.00002 -0.00002 -0.00004 2.93150 R12 2.06904 -0.00004 -0.00013 0.00002 -0.00011 2.06893 R13 2.06843 -0.00002 -0.00006 0.00000 -0.00005 2.06838 R14 2.93730 0.00002 -0.00004 0.00013 0.00010 2.93740 R15 2.06843 -0.00002 -0.00006 0.00000 -0.00005 2.06838 R16 2.06904 -0.00004 -0.00013 0.00002 -0.00011 2.06893 R17 2.07271 -0.00002 -0.00027 0.00013 -0.00014 2.07256 R18 2.08351 -0.00003 -0.00034 0.00018 -0.00016 2.08335 R19 2.66950 -0.00004 0.00019 -0.00022 -0.00003 2.66947 R20 2.66950 -0.00005 0.00019 -0.00022 -0.00003 2.66947 R21 2.93898 -0.00011 -0.00047 -0.00016 -0.00062 2.93836 R22 2.06813 -0.00005 -0.00021 0.00003 -0.00018 2.06795 R23 2.69800 0.00010 0.00039 0.00002 0.00041 2.69841 R24 2.06813 -0.00005 -0.00021 0.00003 -0.00018 2.06795 R25 2.69800 0.00010 0.00039 0.00002 0.00041 2.69841 A1 1.99691 -0.00001 -0.00007 -0.00001 -0.00008 1.99683 A2 2.16188 0.00003 0.00032 0.00000 0.00032 2.16220 A3 2.12429 -0.00002 -0.00024 0.00001 -0.00024 2.12405 A4 1.99691 -0.00001 -0.00007 -0.00001 -0.00008 1.99683 A5 2.16188 0.00003 0.00032 0.00000 0.00032 2.16220 A6 2.12429 -0.00002 -0.00025 0.00001 -0.00024 2.12405 A7 1.96806 -0.00002 -0.00023 -0.00007 -0.00031 1.96775 A8 1.88618 0.00000 0.00002 -0.00010 -0.00008 1.88611 A9 1.85638 -0.00002 -0.00019 -0.00003 -0.00022 1.85616 A10 1.93243 0.00000 0.00012 0.00010 0.00023 1.93265 A11 1.91861 0.00000 0.00003 -0.00002 0.00001 1.91862 A12 1.89951 0.00003 0.00025 0.00012 0.00038 1.89988 A13 1.96806 -0.00002 -0.00023 -0.00008 -0.00031 1.96775 A14 1.88618 0.00000 0.00002 -0.00010 -0.00008 1.88611 A15 1.85638 -0.00002 -0.00019 -0.00003 -0.00022 1.85616 A16 1.93243 0.00000 0.00012 0.00010 0.00022 1.93265 A17 1.91861 0.00000 0.00003 -0.00002 0.00001 1.91862 A18 1.89950 0.00003 0.00025 0.00012 0.00038 1.89988 A19 1.90240 0.00000 -0.00004 0.00007 0.00003 1.90243 A20 1.90192 0.00002 0.00005 0.00005 0.00011 1.90203 A21 1.91094 -0.00001 -0.00003 -0.00001 -0.00004 1.91090 A22 1.86651 0.00000 -0.00015 0.00007 -0.00008 1.86643 A23 1.94457 0.00000 0.00017 -0.00009 0.00008 1.94465 A24 1.93645 0.00000 0.00000 -0.00009 -0.00009 1.93636 A25 1.91094 -0.00001 -0.00003 -0.00001 -0.00004 1.91090 A26 1.90191 0.00002 0.00006 0.00006 0.00011 1.90203 A27 1.90240 0.00000 -0.00004 0.00007 0.00003 1.90243 A28 1.93645 0.00000 0.00000 -0.00009 -0.00009 1.93636 A29 1.94457 0.00000 0.00017 -0.00009 0.00008 1.94465 A30 1.86651 0.00000 -0.00015 0.00007 -0.00009 1.86643 A31 1.90997 -0.00003 0.00020 -0.00038 -0.00018 1.90979 A32 1.90330 0.00000 0.00003 0.00003 0.00006 1.90335 A33 1.90330 0.00000 0.00003 0.00003 0.00006 1.90335 A34 1.92838 -0.00002 -0.00011 0.00005 -0.00006 1.92832 A35 1.92838 -0.00002 -0.00011 0.00005 -0.00006 1.92832 A36 1.89011 0.00006 -0.00005 0.00022 0.00019 1.89030 A37 1.91131 0.00001 0.00003 0.00003 0.00007 1.91138 A38 1.91033 0.00000 -0.00007 0.00002 -0.00004 1.91029 A39 1.98815 -0.00001 0.00013 0.00002 0.00015 1.98830 A40 1.95289 0.00000 -0.00004 0.00012 0.00008 1.95298 A41 1.83103 0.00002 0.00010 0.00003 0.00013 1.83116 A42 1.86973 -0.00001 -0.00015 -0.00022 -0.00038 1.86935 A43 1.91131 0.00001 0.00003 0.00003 0.00007 1.91138 A44 1.91033 0.00000 -0.00007 0.00002 -0.00004 1.91029 A45 1.98815 -0.00001 0.00013 0.00002 0.00015 1.98830 A46 1.95289 0.00000 -0.00004 0.00012 0.00008 1.95298 A47 1.83103 0.00002 0.00010 0.00003 0.00013 1.83116 A48 1.86973 -0.00001 -0.00015 -0.00022 -0.00038 1.86935 A49 1.90453 -0.00004 -0.00027 -0.00024 -0.00050 1.90403 A50 1.90453 -0.00004 -0.00027 -0.00024 -0.00050 1.90403 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12630 0.00001 0.00015 -0.00008 0.00007 3.12637 D3 -3.12630 -0.00001 -0.00015 0.00008 -0.00007 -3.12637 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13332 -0.00001 -0.00009 -0.00010 -0.00020 3.13312 D6 -1.00806 -0.00002 -0.00008 -0.00009 -0.00017 -1.00823 D7 1.02917 0.00001 0.00013 -0.00001 0.00012 1.02929 D8 -0.02320 -0.00001 0.00006 -0.00018 -0.00012 -0.02332 D9 2.11860 -0.00001 0.00008 -0.00017 -0.00009 2.11851 D10 -2.12735 0.00001 0.00029 -0.00009 0.00020 -2.12716 D11 -3.13332 0.00001 0.00009 0.00010 0.00020 -3.13312 D12 1.00806 0.00002 0.00007 0.00009 0.00017 1.00823 D13 -1.02917 -0.00001 -0.00013 0.00001 -0.00012 -1.02929 D14 0.02320 0.00001 -0.00006 0.00018 0.00012 0.02332 D15 -2.11861 0.00001 -0.00008 0.00017 0.00009 -2.11851 D16 2.12735 -0.00001 -0.00029 0.00009 -0.00020 2.12716 D17 -0.95614 -0.00002 -0.00010 -0.00008 -0.00018 -0.95632 D18 1.16471 -0.00001 -0.00008 -0.00017 -0.00025 1.16446 D19 -3.08730 -0.00001 -0.00026 -0.00001 -0.00027 -3.08757 D20 -3.11955 0.00000 0.00010 0.00001 0.00011 -3.11944 D21 -0.99869 0.00000 0.00012 -0.00008 0.00004 -0.99865 D22 1.03248 0.00001 -0.00006 0.00008 0.00002 1.03250 D23 1.05293 -0.00002 -0.00017 -0.00011 -0.00028 1.05265 D24 -3.10939 -0.00002 -0.00016 -0.00020 -0.00035 -3.10975 D25 -1.07822 -0.00001 -0.00034 -0.00004 -0.00038 -1.07859 D26 0.97513 0.00001 0.00019 0.00001 0.00020 0.97533 D27 -1.17167 0.00001 0.00026 -0.00018 0.00008 -1.17159 D28 3.01911 0.00003 0.00041 0.00008 0.00050 3.01961 D29 3.11086 -0.00001 -0.00020 -0.00011 -0.00031 3.11055 D30 0.96405 -0.00002 -0.00012 -0.00030 -0.00043 0.96363 D31 -1.12835 0.00000 0.00003 -0.00004 -0.00001 -1.12835 D32 -1.05317 0.00001 0.00013 0.00008 0.00021 -1.05295 D33 3.08321 0.00000 0.00021 -0.00011 0.00010 3.08331 D34 0.99081 0.00003 0.00036 0.00015 0.00051 0.99132 D35 3.08729 0.00001 0.00026 0.00001 0.00027 3.08757 D36 -1.16472 0.00001 0.00008 0.00017 0.00025 -1.16447 D37 0.95614 0.00002 0.00010 0.00008 0.00018 0.95632 D38 -1.03248 -0.00001 0.00006 -0.00008 -0.00002 -1.03250 D39 0.99869 0.00000 -0.00012 0.00007 -0.00004 0.99865 D40 3.11955 0.00000 -0.00010 -0.00001 -0.00011 3.11944 D41 1.07822 0.00001 0.00034 0.00004 0.00038 1.07859 D42 3.10939 0.00002 0.00016 0.00020 0.00036 3.10975 D43 -1.05294 0.00002 0.00018 0.00011 0.00028 -1.05265 D44 -0.97513 -0.00001 -0.00019 -0.00001 -0.00020 -0.97533 D45 1.17167 -0.00001 -0.00026 0.00018 -0.00008 1.17159 D46 -3.01911 -0.00003 -0.00041 -0.00008 -0.00050 -3.01961 D47 -3.11086 0.00001 0.00020 0.00011 0.00031 -3.11055 D48 -0.96405 0.00002 0.00012 0.00030 0.00042 -0.96363 D49 1.12835 0.00000 -0.00003 0.00004 0.00001 1.12835 D50 1.05317 -0.00001 -0.00013 -0.00008 -0.00022 1.05295 D51 -3.08321 0.00000 -0.00021 0.00011 -0.00010 -3.08331 D52 -0.99081 -0.00003 -0.00036 -0.00015 -0.00051 -0.99132 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09991 -0.00001 -0.00005 0.00000 -0.00005 -2.09996 D55 2.10570 -0.00001 0.00003 0.00003 0.00006 2.10576 D56 -2.10569 0.00001 -0.00003 -0.00003 -0.00006 -2.10576 D57 2.07758 -0.00001 -0.00008 -0.00003 -0.00012 2.07746 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09991 0.00001 0.00005 0.00000 0.00005 2.09996 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00008 0.00003 0.00011 -2.07746 D62 -2.40297 -0.00004 -0.00090 -0.00076 -0.00167 -2.40464 D63 1.78029 0.00001 -0.00111 -0.00034 -0.00145 1.77884 D64 -0.33394 0.00000 -0.00087 -0.00058 -0.00146 -0.33540 D65 2.40297 0.00004 0.00090 0.00076 0.00167 2.40464 D66 -1.78029 -0.00001 0.00111 0.00034 0.00145 -1.77884 D67 0.33394 0.00000 0.00087 0.00058 0.00146 0.33540 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12137 -0.00001 0.00009 -0.00013 -0.00004 -2.12142 D70 2.14048 0.00000 0.00023 0.00006 0.00029 2.14077 D71 2.12137 0.00001 -0.00009 0.00014 0.00005 2.12142 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02133 0.00001 0.00014 0.00019 0.00033 -2.02100 D74 -2.14048 0.00000 -0.00023 -0.00006 -0.00029 -2.14077 D75 2.02133 -0.00001 -0.00014 -0.00019 -0.00033 2.02100 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88994 -0.00002 0.00034 0.00024 0.00058 -1.88936 D78 0.19999 -0.00001 0.00052 0.00031 0.00083 0.20082 D79 2.27809 0.00000 0.00045 0.00036 0.00081 2.27890 D80 1.88994 0.00002 -0.00034 -0.00024 -0.00058 1.88936 D81 -0.19999 0.00001 -0.00052 -0.00031 -0.00083 -0.20082 D82 -2.27809 0.00000 -0.00045 -0.00036 -0.00081 -2.27890 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002168 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.439578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534542 0.225435 0.012444 2 6 0 -0.534728 -1.114119 0.011862 3 6 0 0.680058 -1.740440 0.664242 4 6 0 0.680419 0.850850 0.665368 5 1 0 -1.335722 0.831698 -0.402158 6 1 0 -1.336077 -1.719800 -0.403266 7 1 0 0.655940 -2.833982 0.641188 8 1 0 0.656605 1.944419 0.643263 9 6 0 0.762384 0.331761 2.127990 10 1 0 1.666968 0.731267 2.597854 11 1 0 -0.089687 0.722905 2.692788 12 6 0 0.762168 -1.222644 2.127315 13 1 0 -0.090014 -1.614041 2.691773 14 1 0 1.666639 -1.622810 2.596832 15 6 0 3.764379 -0.445383 1.030028 16 6 0 1.913427 -1.222081 -0.120984 17 6 0 1.913643 0.332830 -0.120308 18 1 0 4.835169 -0.445428 0.792807 19 1 0 1.896650 -1.629754 -1.136385 20 1 0 1.896980 0.741390 -1.135355 21 1 0 3.631330 -0.445839 2.124433 22 8 0 3.165420 -1.590102 0.458739 23 8 0 3.165739 0.700000 0.459734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339554 0.000000 3 C 2.400991 1.514458 0.000000 4 C 1.514458 2.400991 2.591290 0.000000 5 H 1.086895 2.144577 3.437510 2.281404 0.000000 6 H 2.144577 1.086895 2.281404 3.437510 2.551498 7 H 3.342543 2.184415 1.094051 3.684993 4.300291 8 H 2.184415 3.342543 3.684993 1.094051 2.510064 9 C 2.483719 2.872467 2.538376 1.554167 3.324701 10 H 3.433199 3.865264 3.289708 2.173035 4.245739 11 H 2.762176 3.280257 3.282617 2.172526 3.338133 12 C 2.872467 2.483718 1.554168 2.538375 3.875525 13 H 3.280255 2.762175 2.172526 3.282616 4.135920 14 H 3.865264 3.433199 2.173035 3.289708 4.902319 15 C 4.468354 4.468354 3.365116 3.365116 5.449140 16 C 2.847043 2.454132 1.551281 2.536868 3.854093 17 C 2.454132 2.847043 2.536868 1.551281 3.299497 18 H 5.467433 5.467433 4.354139 4.354139 6.413961 19 H 3.266838 2.737874 2.175915 3.298322 4.128689 20 H 2.737874 3.266837 3.298322 2.175915 3.316037 21 H 4.718643 4.718643 3.538100 3.538100 5.717287 22 O 4.145488 3.757307 2.498371 3.489438 5.183295 23 O 3.757307 4.145488 3.489438 2.498371 4.585123 6 7 8 9 10 6 H 0.000000 7 H 2.510063 0.000000 8 H 4.300291 4.778402 0.000000 9 C 3.875526 3.499120 2.194600 0.000000 10 H 4.902319 4.190671 2.512567 1.094828 0.000000 11 H 4.135921 4.173305 2.499920 1.094540 1.759239 12 C 3.324701 2.194600 3.499120 1.554405 2.204050 13 H 3.338131 2.499920 4.173304 2.197857 2.931941 14 H 4.245739 2.512567 4.190671 2.204050 2.354078 15 C 5.449140 3.939416 3.939416 3.289596 2.870838 16 C 3.299497 2.181835 3.491474 2.966008 3.356842 17 C 3.854093 3.491475 2.181835 2.525915 2.758261 18 H 6.413961 4.816029 4.816029 4.355952 3.831489 19 H 3.316037 2.479777 4.180858 3.973694 4.423993 20 H 4.128688 4.180858 2.479777 3.479156 3.740302 21 H 5.717287 4.093433 4.093432 2.972461 2.338466 22 O 4.585123 2.806781 4.338323 3.500648 3.494270 23 O 5.183295 4.338323 2.806780 2.948693 2.611292 11 12 13 14 15 11 H 0.000000 12 C 2.197857 0.000000 13 H 2.336946 1.094540 0.000000 14 H 2.931940 1.094828 1.759239 0.000000 15 C 4.357005 3.289597 4.357006 2.870840 0.000000 16 C 3.963931 2.525915 3.475486 2.758262 2.313895 17 C 3.475486 2.966009 3.963931 3.356843 2.313895 18 H 5.406399 4.355952 5.406400 3.831490 1.096753 19 H 4.913564 3.479156 4.312989 3.740303 3.095883 20 H 4.312989 3.973694 4.913564 4.423994 3.095883 21 H 3.941442 2.972462 3.941443 2.338468 1.102463 22 O 4.575664 2.948694 3.947767 2.611294 1.412624 23 O 3.947766 3.500649 4.575665 3.494272 1.412624 16 17 18 19 20 16 C 0.000000 17 C 1.554911 0.000000 18 H 3.158288 3.158288 0.000000 19 H 1.094312 2.210076 3.709353 0.000000 20 H 2.210076 1.094312 3.709353 2.371144 0.000000 21 H 2.931832 2.931832 1.795120 3.878621 3.878621 22 O 1.427938 2.366413 2.051814 2.038571 3.096116 23 O 2.366413 1.427938 2.051814 3.096116 2.038571 21 22 23 21 H 0.000000 22 O 2.073872 0.000000 23 O 2.073872 2.290102 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 -2.018222 0.669777 -0.669985 2 6 0 -2.018222 -0.669777 -0.669985 3 6 0 -0.797459 -1.295645 -0.028417 4 6 0 -0.797459 1.295645 -0.028418 5 1 0 -2.823230 1.275749 -1.077541 6 1 0 -2.823230 -1.275749 -1.077540 7 1 0 -0.821630 -2.389201 -0.050777 8 1 0 -0.821630 2.389201 -0.050778 9 6 0 -0.702111 0.777203 1.433623 10 1 0 0.206655 1.177039 1.895061 11 1 0 -1.549063 1.168474 2.005983 12 6 0 -0.702112 -0.777202 1.433623 13 1 0 -1.549065 -1.168472 2.005983 14 1 0 0.206653 -1.177039 1.895062 15 6 0 2.289877 0.000000 0.308720 16 6 0 0.428637 -0.777456 -0.825061 17 6 0 0.428637 0.777455 -0.825061 18 1 0 3.358465 0.000000 0.061763 19 1 0 0.402678 -1.185572 -1.840091 20 1 0 0.402678 1.185572 -1.840091 21 1 0 2.166795 0.000000 1.404291 22 8 0 1.685908 -1.145051 -0.256598 23 8 0 1.685908 1.145051 -0.256598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111753 1.1809471 1.0822041 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 676.8531742610 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000105 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880305 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 -0.000011651 -0.000006956 -0.000011479 2 6 -0.000011624 0.000006967 -0.000011476 3 6 0.000027951 -0.000004283 0.000025732 4 6 0.000028081 0.000004242 0.000025652 5 1 0.000002874 0.000002354 0.000002981 6 1 0.000002874 -0.000002350 0.000002974 7 1 -0.000001477 -0.000002781 -0.000005223 8 1 -0.000001502 0.000002786 -0.000005217 9 6 -0.000005924 0.000033704 -0.000014359 10 1 0.000001997 -0.000006974 0.000002455 11 1 -0.000001817 -0.000005407 0.000001551 12 6 -0.000005900 -0.000033699 -0.000014449 13 1 -0.000001807 0.000005411 0.000001566 14 1 0.000002015 0.000006962 0.000002465 15 6 -0.000040928 0.000000044 -0.000048770 16 6 -0.000034628 0.000033563 -0.000018755 17 6 -0.000034782 -0.000033493 -0.000018756 18 1 0.000021068 -0.000000019 0.000014583 19 1 -0.000001263 -0.000001622 -0.000002744 20 1 -0.000001243 0.000001625 -0.000002747 21 1 0.000009242 -0.000000035 0.000026697 22 8 0.000029224 0.000027026 0.000023689 23 8 0.000029220 -0.000027065 0.000023628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048770 RMS 0.000017776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028874 RMS 0.000006814 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.90D-07 DEPred=-3.44D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.93D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00313 0.00365 0.00616 0.01126 0.01605 Eigenvalues --- 0.01824 0.01990 0.02910 0.03132 0.03612 Eigenvalues --- 0.04184 0.04416 0.04550 0.04931 0.05017 Eigenvalues --- 0.05111 0.05194 0.05898 0.06550 0.06748 Eigenvalues --- 0.07406 0.07645 0.07763 0.07903 0.08169 Eigenvalues --- 0.08694 0.09008 0.09210 0.10255 0.10293 Eigenvalues --- 0.11812 0.11979 0.12221 0.14219 0.15988 Eigenvalues --- 0.16323 0.19026 0.20040 0.24151 0.24541 Eigenvalues --- 0.25809 0.26064 0.27722 0.27763 0.28693 Eigenvalues --- 0.29994 0.32386 0.32905 0.32916 0.32918 Eigenvalues --- 0.33073 0.33120 0.33345 0.33345 0.33779 Eigenvalues --- 0.34733 0.35620 0.36101 0.36209 0.37095 Eigenvalues --- 0.38856 0.39367 0.51464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.64185531D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11256 -0.06851 -0.08056 0.07002 -0.03351 Iteration 1 RMS(Cart)= 0.00014503 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53139 0.00000 -0.00003 0.00002 -0.00001 2.53138 R2 2.86191 0.00001 0.00007 0.00001 0.00008 2.86199 R3 2.05393 0.00000 0.00002 -0.00001 0.00000 2.05394 R4 2.86191 0.00001 0.00007 0.00001 0.00008 2.86199 R5 2.05393 0.00000 0.00002 -0.00001 0.00000 2.05394 R6 2.06746 0.00000 -0.00002 0.00002 -0.00001 2.06745 R7 2.93695 -0.00001 -0.00004 -0.00002 -0.00006 2.93689 R8 2.93150 -0.00001 -0.00003 -0.00001 -0.00004 2.93146 R9 2.06746 0.00000 -0.00002 0.00002 -0.00001 2.06745 R10 2.93695 -0.00001 -0.00004 -0.00002 -0.00006 2.93689 R11 2.93150 -0.00001 -0.00003 -0.00001 -0.00004 2.93146 R12 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 R13 2.06838 0.00000 -0.00001 0.00000 -0.00001 2.06837 R14 2.93740 0.00001 0.00003 0.00005 0.00008 2.93748 R15 2.06838 0.00000 -0.00001 0.00000 -0.00001 2.06837 R16 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 R17 2.07256 0.00002 -0.00002 0.00005 0.00003 2.07260 R18 2.08335 0.00002 -0.00002 0.00008 0.00006 2.08342 R19 2.66947 -0.00002 0.00000 -0.00008 -0.00008 2.66939 R20 2.66947 -0.00002 0.00000 -0.00008 -0.00008 2.66939 R21 2.93836 -0.00003 -0.00010 -0.00004 -0.00014 2.93821 R22 2.06795 0.00000 -0.00003 0.00002 -0.00001 2.06794 R23 2.69841 0.00003 0.00007 0.00005 0.00012 2.69853 R24 2.06795 0.00000 -0.00003 0.00002 -0.00001 2.06794 R25 2.69841 0.00003 0.00007 0.00005 0.00012 2.69853 A1 1.99683 0.00000 -0.00001 0.00000 -0.00001 1.99682 A2 2.16220 0.00001 0.00005 0.00000 0.00005 2.16225 A3 2.12405 0.00000 -0.00004 -0.00001 -0.00004 2.12401 A4 1.99683 0.00000 -0.00001 0.00000 -0.00001 1.99682 A5 2.16220 0.00001 0.00005 0.00000 0.00005 2.16225 A6 2.12405 0.00000 -0.00004 -0.00001 -0.00004 2.12401 A7 1.96775 0.00000 -0.00004 -0.00001 -0.00005 1.96770 A8 1.88611 0.00000 0.00001 -0.00003 -0.00003 1.88608 A9 1.85616 -0.00001 -0.00002 -0.00003 -0.00005 1.85611 A10 1.93265 0.00000 0.00004 0.00003 0.00007 1.93272 A11 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A12 1.89988 0.00000 0.00001 0.00005 0.00006 1.89994 A13 1.96775 0.00000 -0.00004 -0.00001 -0.00005 1.96770 A14 1.88611 0.00000 0.00001 -0.00003 -0.00003 1.88608 A15 1.85616 -0.00001 -0.00002 -0.00003 -0.00005 1.85611 A16 1.93265 0.00000 0.00004 0.00003 0.00007 1.93272 A17 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A18 1.89988 0.00000 0.00001 0.00005 0.00006 1.89994 A19 1.90243 0.00000 0.00000 0.00005 0.00005 1.90248 A20 1.90203 0.00000 0.00000 0.00005 0.00004 1.90207 A21 1.91090 0.00000 0.00000 0.00000 -0.00001 1.91089 A22 1.86643 0.00000 0.00000 0.00002 0.00002 1.86644 A23 1.94465 -0.00001 0.00001 -0.00007 -0.00006 1.94459 A24 1.93636 0.00000 0.00000 -0.00004 -0.00004 1.93632 A25 1.91090 0.00000 0.00000 0.00000 -0.00001 1.91089 A26 1.90203 0.00000 0.00000 0.00005 0.00004 1.90207 A27 1.90243 0.00000 0.00000 0.00005 0.00005 1.90248 A28 1.93636 0.00000 0.00000 -0.00004 -0.00004 1.93632 A29 1.94465 -0.00001 0.00001 -0.00007 -0.00006 1.94459 A30 1.86643 0.00000 0.00000 0.00002 0.00002 1.86644 A31 1.90979 -0.00002 -0.00003 -0.00012 -0.00016 1.90963 A32 1.90335 0.00001 -0.00001 0.00008 0.00006 1.90341 A33 1.90335 0.00001 -0.00001 0.00008 0.00006 1.90341 A34 1.92832 0.00001 0.00002 0.00003 0.00005 1.92837 A35 1.92832 0.00001 0.00002 0.00003 0.00005 1.92837 A36 1.89030 -0.00001 0.00003 -0.00009 -0.00006 1.89024 A37 1.91138 0.00001 0.00002 0.00002 0.00003 1.91141 A38 1.91029 0.00000 -0.00002 0.00002 0.00000 1.91029 A39 1.98830 0.00000 -0.00002 -0.00002 -0.00004 1.98826 A40 1.95298 0.00000 0.00002 0.00001 0.00003 1.95301 A41 1.83116 -0.00001 0.00002 -0.00005 -0.00003 1.83113 A42 1.86935 0.00001 -0.00002 0.00002 0.00000 1.86935 A43 1.91138 0.00001 0.00002 0.00002 0.00003 1.91141 A44 1.91029 0.00000 -0.00002 0.00002 0.00000 1.91029 A45 1.98830 0.00000 -0.00002 -0.00002 -0.00004 1.98826 A46 1.95298 0.00000 0.00002 0.00001 0.00003 1.95301 A47 1.83116 -0.00001 0.00002 -0.00005 -0.00003 1.83113 A48 1.86935 0.00001 -0.00002 0.00002 0.00000 1.86935 A49 1.90403 0.00001 -0.00006 0.00004 -0.00003 1.90400 A50 1.90403 0.00001 -0.00006 0.00004 -0.00003 1.90400 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12637 0.00000 0.00002 -0.00007 -0.00006 3.12631 D3 -3.12637 0.00000 -0.00002 0.00007 0.00006 -3.12631 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13312 0.00000 -0.00004 -0.00003 -0.00006 3.13306 D6 -1.00823 0.00000 -0.00001 -0.00003 -0.00003 -1.00826 D7 1.02929 0.00000 0.00000 0.00000 0.00000 1.02929 D8 -0.02332 0.00000 -0.00002 -0.00010 -0.00012 -0.02345 D9 2.11851 0.00000 0.00001 -0.00010 -0.00009 2.11842 D10 -2.12716 0.00000 0.00001 -0.00007 -0.00006 -2.12721 D11 -3.13312 0.00000 0.00004 0.00003 0.00007 -3.13306 D12 1.00823 0.00000 0.00001 0.00002 0.00003 1.00826 D13 -1.02929 0.00000 0.00000 0.00000 0.00000 -1.02929 D14 0.02332 0.00000 0.00002 0.00010 0.00012 0.02345 D15 -2.11851 0.00000 -0.00001 0.00010 0.00009 -2.11842 D16 2.12716 0.00000 -0.00001 0.00007 0.00006 2.12721 D17 -0.95632 0.00000 -0.00001 -0.00002 -0.00003 -0.95636 D18 1.16446 0.00000 -0.00002 -0.00004 -0.00006 1.16441 D19 -3.08757 0.00000 -0.00002 0.00004 0.00001 -3.08756 D20 -3.11944 0.00000 0.00001 0.00000 0.00001 -3.11943 D21 -0.99865 0.00000 0.00001 -0.00003 -0.00002 -0.99867 D22 1.03250 0.00000 0.00000 0.00005 0.00005 1.03255 D23 1.05265 -0.00001 -0.00002 -0.00005 -0.00007 1.05258 D24 -3.10975 -0.00001 -0.00003 -0.00007 -0.00010 -3.10984 D25 -1.07859 0.00000 -0.00003 0.00001 -0.00003 -1.07862 D26 0.97533 0.00000 0.00001 0.00001 0.00002 0.97535 D27 -1.17159 0.00000 -0.00001 -0.00003 -0.00004 -1.17163 D28 3.01961 0.00000 0.00004 -0.00006 -0.00002 3.01959 D29 3.11055 0.00000 -0.00005 -0.00002 -0.00007 3.11048 D30 0.96363 0.00000 -0.00007 -0.00006 -0.00013 0.96350 D31 -1.12835 -0.00001 -0.00002 -0.00008 -0.00011 -1.12846 D32 -1.05295 0.00000 0.00001 0.00004 0.00005 -1.05290 D33 3.08331 0.00000 -0.00001 0.00000 -0.00001 3.08330 D34 0.99132 0.00000 0.00003 -0.00003 0.00001 0.99133 D35 3.08757 0.00000 0.00002 -0.00003 -0.00001 3.08756 D36 -1.16447 0.00000 0.00002 0.00004 0.00006 -1.16441 D37 0.95632 0.00000 0.00001 0.00002 0.00003 0.95636 D38 -1.03250 0.00000 0.00000 -0.00005 -0.00005 -1.03255 D39 0.99865 0.00000 0.00000 0.00003 0.00002 0.99867 D40 3.11944 0.00000 -0.00001 0.00001 0.00000 3.11944 D41 1.07859 0.00000 0.00003 -0.00001 0.00003 1.07862 D42 3.10975 0.00001 0.00003 0.00007 0.00010 3.10984 D43 -1.05265 0.00001 0.00002 0.00005 0.00007 -1.05258 D44 -0.97533 0.00000 -0.00001 -0.00001 -0.00002 -0.97535 D45 1.17159 0.00000 0.00001 0.00003 0.00004 1.17163 D46 -3.01961 0.00000 -0.00004 0.00006 0.00002 -3.01959 D47 -3.11055 0.00000 0.00005 0.00002 0.00007 -3.11048 D48 -0.96363 0.00000 0.00007 0.00006 0.00013 -0.96350 D49 1.12835 0.00001 0.00002 0.00009 0.00011 1.12846 D50 1.05295 0.00000 -0.00001 -0.00004 -0.00005 1.05290 D51 -3.08331 0.00000 0.00001 0.00000 0.00001 -3.08330 D52 -0.99132 0.00000 -0.00003 0.00003 -0.00001 -0.99133 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09996 0.00000 0.00001 -0.00003 -0.00003 -2.09999 D55 2.10576 0.00000 0.00001 0.00001 0.00002 2.10578 D56 -2.10576 0.00000 -0.00001 -0.00001 -0.00002 -2.10578 D57 2.07746 0.00000 0.00000 -0.00005 -0.00005 2.07742 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09996 0.00000 -0.00001 0.00003 0.00002 2.09999 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07746 0.00000 0.00000 0.00005 0.00004 -2.07742 D62 -2.40464 -0.00001 -0.00017 -0.00035 -0.00052 -2.40516 D63 1.77884 0.00000 -0.00014 -0.00026 -0.00040 1.77844 D64 -0.33540 0.00000 -0.00018 -0.00027 -0.00045 -0.33585 D65 2.40464 0.00001 0.00017 0.00035 0.00052 2.40516 D66 -1.77884 0.00000 0.00014 0.00026 0.00040 -1.77844 D67 0.33540 0.00000 0.00018 0.00027 0.00045 0.33585 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12142 0.00000 0.00000 -0.00005 -0.00004 -2.12146 D70 2.14077 0.00000 0.00000 -0.00005 -0.00005 2.14072 D71 2.12142 0.00000 0.00000 0.00004 0.00004 2.12146 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02100 0.00000 0.00000 0.00000 -0.00001 -2.02100 D74 -2.14077 0.00000 0.00000 0.00005 0.00005 -2.14072 D75 2.02100 0.00000 0.00000 0.00000 0.00001 2.02100 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88936 0.00000 0.00008 0.00019 0.00027 -1.88909 D78 0.20082 0.00000 0.00010 0.00017 0.00027 0.20109 D79 2.27890 0.00000 0.00013 0.00016 0.00030 2.27920 D80 1.88936 0.00000 -0.00008 -0.00019 -0.00027 1.88909 D81 -0.20082 0.00000 -0.00010 -0.00017 -0.00027 -0.20109 D82 -2.27890 0.00000 -0.00013 -0.00016 -0.00030 -2.27920 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.298130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5542 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5513 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5542 -DE/DX = 0.0 ! ! R11 R(4,17) 1.5513 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5544 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1025 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4126 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4126 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5549 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4279 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0943 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4099 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8849 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4099 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8849 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6993 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7436 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.066 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3501 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.733 -DE/DX = 0.0 ! ! A11 A(7,3,16) 109.9289 -DE/DX = 0.0 ! ! A12 A(12,3,16) 108.8553 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7436 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.066 -DE/DX = 0.0 ! ! A15 A(1,4,17) 106.3501 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.733 -DE/DX = 0.0 ! ! A17 A(8,4,17) 109.9289 -DE/DX = 0.0 ! ! A18 A(9,4,17) 108.8552 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.001 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9781 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4863 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9385 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4202 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9452 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4863 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.978 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.001 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9452 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4202 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9385 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.423 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.0541 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.0541 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4846 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4846 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3062 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5142 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4514 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.9211 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.8973 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9177 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.1058 -DE/DX = 0.0 ! ! A43 A(4,17,16) 109.5142 -DE/DX = 0.0 ! ! A44 A(4,17,20) 109.4514 -DE/DX = 0.0 ! ! A45 A(4,17,23) 113.9211 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.8973 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9177 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.1058 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.0927 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.0927 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.1279 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.1279 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5145 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7672 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 58.9738 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3363 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3819 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -121.877 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5146 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7672 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9739 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3363 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3819 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 121.877 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7933 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.7189 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.9047 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7308 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2186 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.1579 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 60.3124 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -178.1754 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -61.7989 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8823 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.1274 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0108 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.2216 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 55.2119 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -64.6499 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -60.3297 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 176.6605 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 56.7987 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.9046 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.7189 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7933 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.1579 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.2185 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7307 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 61.7989 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 178.1753 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -60.3125 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -55.8823 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 67.1274 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.0108 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.2216 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -55.2119 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 64.6499 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 60.3298 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -176.6605 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -56.7987 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.319 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.6512 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.6511 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0299 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0001 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.3191 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0001 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0298 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -137.7757 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 101.9201 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -19.2168 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 137.7757 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -101.9201 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 19.2168 -DE/DX = 0.0 ! ! D68 D(3,16,17,4) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.5484 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 122.657 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) 121.5484 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -115.7946 -DE/DX = 0.0 ! ! D74 D(22,16,17,4) -122.657 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 115.7947 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -108.2523 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 11.5064 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 130.5715 -DE/DX = 0.0 ! ! D80 D(4,17,23,15) 108.2523 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -11.5064 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -130.5715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534542 0.225435 0.012444 2 6 0 -0.534728 -1.114119 0.011862 3 6 0 0.680058 -1.740440 0.664242 4 6 0 0.680419 0.850850 0.665368 5 1 0 -1.335722 0.831698 -0.402158 6 1 0 -1.336077 -1.719800 -0.403266 7 1 0 0.655940 -2.833982 0.641188 8 1 0 0.656605 1.944419 0.643263 9 6 0 0.762384 0.331761 2.127990 10 1 0 1.666968 0.731267 2.597854 11 1 0 -0.089687 0.722905 2.692788 12 6 0 0.762168 -1.222644 2.127315 13 1 0 -0.090014 -1.614041 2.691773 14 1 0 1.666639 -1.622810 2.596832 15 6 0 3.764379 -0.445383 1.030028 16 6 0 1.913427 -1.222081 -0.120984 17 6 0 1.913643 0.332830 -0.120308 18 1 0 4.835169 -0.445428 0.792807 19 1 0 1.896650 -1.629754 -1.136385 20 1 0 1.896980 0.741390 -1.135355 21 1 0 3.631330 -0.445839 2.124433 22 8 0 3.165420 -1.590102 0.458739 23 8 0 3.165739 0.700000 0.459734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339554 0.000000 3 C 2.400991 1.514458 0.000000 4 C 1.514458 2.400991 2.591290 0.000000 5 H 1.086895 2.144577 3.437510 2.281404 0.000000 6 H 2.144577 1.086895 2.281404 3.437510 2.551498 7 H 3.342543 2.184415 1.094051 3.684993 4.300291 8 H 2.184415 3.342543 3.684993 1.094051 2.510064 9 C 2.483719 2.872467 2.538376 1.554167 3.324701 10 H 3.433199 3.865264 3.289708 2.173035 4.245739 11 H 2.762176 3.280257 3.282617 2.172526 3.338133 12 C 2.872467 2.483718 1.554168 2.538375 3.875525 13 H 3.280255 2.762175 2.172526 3.282616 4.135920 14 H 3.865264 3.433199 2.173035 3.289708 4.902319 15 C 4.468354 4.468354 3.365116 3.365116 5.449140 16 C 2.847043 2.454132 1.551281 2.536868 3.854093 17 C 2.454132 2.847043 2.536868 1.551281 3.299497 18 H 5.467433 5.467433 4.354139 4.354139 6.413961 19 H 3.266838 2.737874 2.175915 3.298322 4.128689 20 H 2.737874 3.266837 3.298322 2.175915 3.316037 21 H 4.718643 4.718643 3.538100 3.538100 5.717287 22 O 4.145488 3.757307 2.498371 3.489438 5.183295 23 O 3.757307 4.145488 3.489438 2.498371 4.585123 6 7 8 9 10 6 H 0.000000 7 H 2.510063 0.000000 8 H 4.300291 4.778402 0.000000 9 C 3.875526 3.499120 2.194600 0.000000 10 H 4.902319 4.190671 2.512567 1.094828 0.000000 11 H 4.135921 4.173305 2.499920 1.094540 1.759239 12 C 3.324701 2.194600 3.499120 1.554405 2.204050 13 H 3.338131 2.499920 4.173304 2.197857 2.931941 14 H 4.245739 2.512567 4.190671 2.204050 2.354078 15 C 5.449140 3.939416 3.939416 3.289596 2.870838 16 C 3.299497 2.181835 3.491474 2.966008 3.356842 17 C 3.854093 3.491475 2.181835 2.525915 2.758261 18 H 6.413961 4.816029 4.816029 4.355952 3.831489 19 H 3.316037 2.479777 4.180858 3.973694 4.423993 20 H 4.128688 4.180858 2.479777 3.479156 3.740302 21 H 5.717287 4.093433 4.093432 2.972461 2.338466 22 O 4.585123 2.806781 4.338323 3.500648 3.494270 23 O 5.183295 4.338323 2.806780 2.948693 2.611292 11 12 13 14 15 11 H 0.000000 12 C 2.197857 0.000000 13 H 2.336946 1.094540 0.000000 14 H 2.931940 1.094828 1.759239 0.000000 15 C 4.357005 3.289597 4.357006 2.870840 0.000000 16 C 3.963931 2.525915 3.475486 2.758262 2.313895 17 C 3.475486 2.966009 3.963931 3.356843 2.313895 18 H 5.406399 4.355952 5.406400 3.831490 1.096753 19 H 4.913564 3.479156 4.312989 3.740303 3.095883 20 H 4.312989 3.973694 4.913564 4.423994 3.095883 21 H 3.941442 2.972462 3.941443 2.338468 1.102463 22 O 4.575664 2.948694 3.947767 2.611294 1.412624 23 O 3.947766 3.500649 4.575665 3.494272 1.412624 16 17 18 19 20 16 C 0.000000 17 C 1.554911 0.000000 18 H 3.158288 3.158288 0.000000 19 H 1.094312 2.210076 3.709353 0.000000 20 H 2.210076 1.094312 3.709353 2.371144 0.000000 21 H 2.931832 2.931832 1.795120 3.878621 3.878621 22 O 1.427938 2.366413 2.051814 2.038571 3.096116 23 O 2.366413 1.427938 2.051814 3.096116 2.038571 21 22 23 21 H 0.000000 22 O 2.073872 0.000000 23 O 2.073872 2.290102 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 -2.018222 0.669777 -0.669985 2 6 0 -2.018222 -0.669777 -0.669985 3 6 0 -0.797459 -1.295645 -0.028417 4 6 0 -0.797459 1.295645 -0.028418 5 1 0 -2.823230 1.275749 -1.077541 6 1 0 -2.823230 -1.275749 -1.077540 7 1 0 -0.821630 -2.389201 -0.050777 8 1 0 -0.821630 2.389201 -0.050778 9 6 0 -0.702111 0.777203 1.433623 10 1 0 0.206655 1.177039 1.895061 11 1 0 -1.549063 1.168474 2.005983 12 6 0 -0.702112 -0.777202 1.433623 13 1 0 -1.549065 -1.168472 2.005983 14 1 0 0.206653 -1.177039 1.895062 15 6 0 2.289877 0.000000 0.308720 16 6 0 0.428637 -0.777456 -0.825061 17 6 0 0.428637 0.777455 -0.825061 18 1 0 3.358465 0.000000 0.061763 19 1 0 0.402678 -1.185572 -1.840091 20 1 0 0.402678 1.185572 -1.840091 21 1 0 2.166795 0.000000 1.404291 22 8 0 1.685908 -1.145051 -0.256598 23 8 0 1.685908 1.145051 -0.256598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111753 1.1809471 1.0822041 ********************************************************************** 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 -10.27627 -10.23795 -10.23777 Alpha occ. eigenvalues -- -10.19214 -10.19211 -10.18530 -10.18445 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08212 -0.99185 -0.86266 -0.75234 Alpha occ. eigenvalues -- -0.74954 -0.74119 -0.64161 -0.61845 -0.59221 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49769 -0.48524 Alpha occ. eigenvalues -- -0.44841 -0.43792 -0.43327 -0.40530 -0.40503 Alpha occ. eigenvalues -- -0.39499 -0.38605 -0.37600 -0.35191 -0.33602 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29993 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01201 0.08131 0.10155 0.10907 0.13085 Alpha virt. eigenvalues -- 0.13592 0.14070 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17613 0.20198 0.20531 0.21062 Alpha virt. eigenvalues -- 0.22034 0.22373 0.22761 0.23993 0.24676 Alpha virt. eigenvalues -- 0.25521 0.28057 0.31705 0.34530 0.39851 Alpha virt. eigenvalues -- 0.42234 0.48771 0.50026 0.51629 0.53851 Alpha virt. eigenvalues -- 0.55199 0.55505 0.56425 0.59580 0.59594 Alpha virt. eigenvalues -- 0.61126 0.62247 0.63527 0.64069 0.66713 Alpha virt. eigenvalues -- 0.67519 0.67872 0.71088 0.71148 0.76824 Alpha virt. eigenvalues -- 0.78474 0.80789 0.81101 0.82514 0.83160 Alpha virt. eigenvalues -- 0.84534 0.84832 0.85260 0.86463 0.86756 Alpha virt. eigenvalues -- 0.88025 0.89908 0.91606 0.92079 0.93392 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96371 1.02695 1.03193 Alpha virt. eigenvalues -- 1.08792 1.10644 1.11228 1.16022 1.17469 Alpha virt. eigenvalues -- 1.19815 1.21358 1.25610 1.30462 1.33026 Alpha virt. eigenvalues -- 1.37324 1.39216 1.48501 1.48905 1.53237 Alpha virt. eigenvalues -- 1.58344 1.60903 1.62633 1.63878 1.67129 Alpha virt. eigenvalues -- 1.69918 1.71230 1.74335 1.76607 1.77150 Alpha virt. eigenvalues -- 1.78110 1.83563 1.83724 1.87127 1.90587 Alpha virt. eigenvalues -- 1.92557 1.93270 1.99705 2.01107 2.01490 Alpha virt. eigenvalues -- 2.02189 2.05142 2.05685 2.07273 2.09669 Alpha virt. eigenvalues -- 2.12508 2.12975 2.18747 2.21059 2.21598 Alpha virt. eigenvalues -- 2.24419 2.26294 2.31053 2.36650 2.37331 Alpha virt. eigenvalues -- 2.39135 2.41215 2.44113 2.46299 2.46843 Alpha virt. eigenvalues -- 2.48838 2.54471 2.57273 2.62364 2.66994 Alpha virt. eigenvalues -- 2.67639 2.69538 2.70681 2.72704 2.77721 Alpha virt. eigenvalues -- 2.82120 2.82561 2.86899 2.89876 2.92692 Alpha virt. eigenvalues -- 2.99069 3.15560 4.01842 4.17454 4.21418 Alpha virt. eigenvalues -- 4.26815 4.27420 4.41463 4.42804 4.56022 Alpha virt. eigenvalues -- 4.56463 4.71279 5.03152 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23795 -10.23777 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 -0.00046 0.00015 0.00059 -0.00006 7 3PX -0.00059 -0.00025 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 -0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S 0.00101 -0.00046 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 -0.00001 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 -0.00681 37 3PX 0.00015 -0.00026 -0.00031 0.00184 -0.00257 38 3PY -0.00019 0.00002 -0.00079 0.00067 -0.00225 39 3PZ -0.00003 -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 0.00000 0.00001 0.00005 0.00134 0.00129 47 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 48 2PX 0.00003 0.00005 0.00000 -0.00008 0.00023 49 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 50 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 51 3S 0.00048 0.00012 -0.00126 0.00329 0.00681 52 3PX -0.00015 -0.00026 -0.00031 0.00184 0.00257 53 3PY -0.00019 -0.00002 0.00079 -0.00067 -0.00225 54 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 55 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 56 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 57 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 58 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 59 4XZ 0.00002 0.00000 -0.00004 0.00006 0.00006 60 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 62 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 64 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 65 7 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 66 2S -0.00004 0.00001 -0.00026 0.00016 -0.00019 67 8 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 68 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 70 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 71 2PX 0.00005 0.00001 -0.00010 -0.00012 -0.00015 72 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 73 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 74 3S -0.00012 0.00038 0.00102 0.00002 0.00081 75 3PX -0.00018 0.00008 0.00031 0.00055 0.00164 76 3PY 0.00008 0.00003 0.00011 -0.00016 -0.00106 77 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 78 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 79 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 80 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 81 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 82 4XZ -0.00003 -0.00002 0.00002 -0.00005 -0.00005 83 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 84 10 H 1S 0.00007 0.00002 -0.00009 -0.00002 -0.00019 85 2S -0.00009 -0.00017 -0.00016 -0.00039 -0.00046 86 11 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 87 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 88 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 90 2PX -0.00005 0.00001 -0.00010 -0.00012 0.00015 91 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 92 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 93 3S 0.00012 0.00038 0.00102 0.00002 -0.00081 94 3PX 0.00018 0.00008 0.00031 0.00055 -0.00164 95 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 96 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 97 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 98 4YY -0.00001 -0.00002 -0.00006 -0.00010 0.00014 99 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 100 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 101 4XZ 0.00003 -0.00002 0.00002 -0.00005 0.00005 102 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 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 -0.00007 0.00002 -0.00009 -0.00002 0.00019 106 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00298 -0.01390 0.00267 0.00000 113 3PX 0.00000 0.00054 0.00081 -0.00169 0.00000 114 3PY -0.00121 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00068 -0.00019 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 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 0.00005 126 2PZ -0.00011 0.00008 -0.00001 0.00042 -0.00051 127 3S 0.00169 -0.00125 0.00126 -0.01053 0.02624 128 3PX 0.00128 -0.00067 0.00074 0.00038 -0.00034 129 3PY -0.00024 0.00038 0.00050 0.00064 0.00513 130 3PZ 0.00052 -0.00015 0.00091 -0.00151 0.00479 131 4XX -0.00018 0.00012 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 -0.00006 0.00005 0.00014 0.00009 -0.00006 136 4YZ 0.00002 -0.00004 0.00001 0.00011 0.00003 137 17 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70259 138 2S 0.00011 0.00018 -0.00039 0.03511 0.03656 139 2PX 0.00025 0.00020 0.00001 0.00041 0.00030 140 2PY 0.00009 0.00009 0.00015 -0.00009 0.00004 141 2PZ 0.00011 0.00008 -0.00001 0.00042 0.00051 142 3S -0.00169 -0.00125 0.00126 -0.01053 -0.02624 143 3PX -0.00128 -0.00067 0.00074 0.00038 0.00034 144 3PY -0.00024 -0.00038 -0.00050 -0.00064 0.00513 145 3PZ -0.00052 -0.00015 0.00091 -0.00151 -0.00479 146 4XX 0.00018 0.00012 0.00011 -0.00614 -0.00587 147 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 148 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 149 4XY 0.00006 0.00007 -0.00003 0.00006 -0.00001 150 4XZ 0.00006 0.00005 0.00014 0.00009 0.00006 151 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 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 -0.00007 0.00008 0.00005 -0.00019 -0.00015 155 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 156 20 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 157 2S -0.00002 0.00009 0.00025 0.00147 0.00095 158 21 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S -0.70170 0.70218 -0.00008 -0.00007 0.00019 161 2S -0.01813 0.01823 -0.00003 -0.00010 0.00066 162 2PX 0.00023 -0.00023 -0.00010 0.00009 -0.00006 163 2PY -0.00060 0.00057 -0.00002 0.00001 0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00949 0.00935 0.00133 0.00108 -0.00555 166 3PX 0.00033 -0.00020 0.00062 -0.00055 0.00151 167 3PY -0.00023 0.00038 -0.00027 -0.00042 -0.00060 168 3PZ 0.00006 -0.00009 0.00033 -0.00027 0.00005 169 4XX 0.00586 -0.00583 -0.00018 -0.00036 0.00054 170 4YY 0.00584 -0.00592 -0.00050 -0.00005 0.00049 171 4ZZ 0.00583 -0.00582 -0.00001 -0.00017 0.00042 172 4XY 0.00001 0.00000 -0.00016 0.00008 -0.00010 173 4XZ 0.00001 -0.00004 -0.00017 -0.00022 0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 -0.00009 175 23 O 1S 0.70217 0.70171 -0.00008 -0.00007 -0.00019 176 2S 0.01815 0.01821 -0.00003 -0.00010 -0.00066 177 2PX -0.00023 -0.00023 -0.00010 0.00009 0.00006 178 2PY -0.00060 -0.00057 0.00002 -0.00001 0.00002 179 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00950 0.00934 0.00133 0.00108 0.00555 181 3PX -0.00033 -0.00020 0.00062 -0.00055 -0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 -0.00060 183 3PZ -0.00006 -0.00009 0.00033 -0.00027 -0.00005 184 4XX -0.00586 -0.00582 -0.00018 -0.00036 -0.00054 185 4YY -0.00584 -0.00591 -0.00050 -0.00005 -0.00049 186 4ZZ -0.00584 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0.00000 -0.00003 16 2 C 1S 0.01139 0.01267 0.70178 -0.70219 0.00164 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 0.01866 0.00059 22 3PX 0.00641 0.00131 -0.00103 0.00329 0.00055 23 3PY 0.00240 -0.00035 0.00031 0.00516 0.00031 24 3PZ 0.00324 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 0.00006 -0.00008 0.00007 30 4YZ 0.00006 0.00009 0.00006 0.00000 0.00003 31 3 C 1S 0.70271 0.70200 -0.01275 0.01150 -0.00703 32 2S 0.03817 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 0.00002 0.00010 -0.00005 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4XZ 0.00007 0.00007 -0.00010 0.00006 0.00001 136 4YZ 0.00010 0.00006 0.00004 -0.00001 -0.00004 137 17 C 1S 0.00168 -0.00156 0.00002 0.00001 0.00002 138 2S 0.00120 -0.00045 -0.00021 -0.00020 -0.00023 139 2PX 0.00025 -0.00005 0.00008 0.00009 0.00005 140 2PY 0.00008 0.00008 0.00001 -0.00005 0.00012 141 2PZ -0.00009 -0.00004 0.00005 0.00005 -0.00016 142 3S -0.01490 0.00408 0.00026 0.00024 0.00070 143 3PX 0.00260 -0.00092 -0.00130 -0.00200 0.00014 144 3PY 0.00197 0.00044 -0.00017 -0.00048 -0.00017 145 3PZ -0.00516 0.00127 -0.00038 -0.00136 0.00095 146 4XX 0.00000 -0.00018 -0.00004 -0.00006 -0.00004 147 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00011 148 4ZZ 0.00013 -0.00019 -0.00009 -0.00008 -0.00002 149 4XY -0.00011 0.00013 -0.00004 0.00005 -0.00001 150 4XZ -0.00007 0.00007 -0.00010 -0.00006 0.00001 151 4YZ 0.00010 -0.00006 -0.00004 -0.00001 0.00004 152 18 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 153 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 154 19 H 1S -0.00021 -0.00008 -0.00013 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0.591197 -0.035724 0.000016 0.004507 0.000200 -0.000002 14 H -0.035724 0.587368 -0.000483 -0.009881 0.002525 0.000120 15 C 0.000016 -0.000483 4.642260 -0.057817 -0.057817 0.373262 16 C 0.004507 -0.009881 -0.057817 4.895991 0.330856 0.002843 17 C 0.000200 0.002525 -0.057817 0.330856 4.895991 0.002843 18 H -0.000002 0.000120 0.373262 0.002843 0.002843 0.617419 19 H -0.000159 0.000254 0.005704 0.375363 -0.036464 0.000245 20 H 0.000008 -0.000040 0.005704 -0.036464 0.375363 0.000245 21 H 0.000022 0.000188 0.352773 0.001999 0.001999 -0.073327 22 O 0.000156 0.009446 0.264158 0.227091 -0.032054 -0.033559 23 O -0.000019 -0.000387 0.264158 -0.032054 0.227091 -0.033559 19 20 21 22 23 1 C 0.001583 0.002426 -0.000111 0.000846 0.002473 2 C 0.002426 0.001583 -0.000111 0.002473 0.000846 3 C -0.063389 0.003266 0.002686 -0.045147 -0.001098 4 C 0.003266 -0.063389 0.002686 -0.001098 -0.045147 5 H 0.000010 0.000334 0.000000 0.000003 -0.000051 6 H 0.000334 0.000010 0.000000 -0.000051 0.000003 7 H -0.004989 -0.000168 0.000073 0.000841 -0.000074 8 H -0.000168 -0.004989 0.000073 -0.000074 0.000841 9 C 0.000109 0.006116 -0.001135 0.000880 -0.001617 10 H -0.000040 0.000254 0.000188 -0.000387 0.009446 11 H 0.000008 -0.000159 0.000022 -0.000019 0.000156 12 C 0.006116 0.000109 -0.001135 -0.001617 0.000880 13 H -0.000159 0.000008 0.000022 0.000156 -0.000019 14 H 0.000254 -0.000040 0.000188 0.009446 -0.000387 15 C 0.005704 0.005704 0.352773 0.264158 0.264158 16 C 0.375363 -0.036464 0.001999 0.227091 -0.032054 17 C -0.036464 0.375363 0.001999 -0.032054 0.227091 18 H 0.000245 0.000245 -0.073327 -0.033559 -0.033559 19 H 0.614979 -0.006018 -0.000609 -0.042481 0.002699 20 H -0.006018 0.614979 -0.000609 0.002699 -0.042481 21 H -0.000609 -0.000609 0.701573 -0.053439 -0.053439 22 O -0.042481 0.002699 -0.053439 8.257501 -0.048504 23 O 0.002699 -0.042481 -0.053439 -0.048504 8.257501 Mulliken charges: 1 1 C -0.118171 2 C -0.118171 3 C -0.148846 4 C -0.148846 5 H 0.130722 6 H 0.130722 7 H 0.129781 8 H 0.129781 9 C -0.280873 10 H 0.150673 11 H 0.141614 12 C -0.280873 13 H 0.141614 14 H 0.150673 15 C 0.206205 16 C 0.126684 17 C 0.126684 18 H 0.143882 19 H 0.141221 20 H 0.141221 21 H 0.119630 22 O -0.507664 23 O -0.507664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012552 2 C 0.012551 3 C -0.019065 4 C -0.019065 9 C 0.011414 12 C 0.011414 15 C 0.469717 16 C 0.267905 17 C 0.267905 22 O -0.507664 23 O -0.507664 Electronic spatial extent (au): = 1323.8542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3946 Y= 0.0000 Z= 0.1103 Tot= 1.3989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6813 ZZ= -63.5001 XY= 0.0000 XZ= 2.2556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.8007 ZZ= 1.3804 XY= 0.0000 XZ= 2.2556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0527 YYY= 0.0000 ZZZ= -2.8495 XYY= -8.7957 XXY= 0.0000 XXZ= 1.6055 XZZ= 5.9675 YZZ= 0.0000 YYZ= -2.2150 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5406 YYYY= -446.1637 ZZZZ= -383.3014 XXXY= 0.0000 XXXZ= 18.3739 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7405 ZZZY= 0.0000 XXYY= -234.1593 XXZZ= -209.5841 YYZZ= -135.8086 XXYZ= 0.0000 YYXZ= 4.0979 ZZXY= 0.0000 N-N= 6.768531742610D+02 E-N=-2.518899400174D+03 KE= 4.960161829599D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151834 29.025957 2 O -19.151829 29.025938 3 O -10.276266 15.888564 4 O -10.237955 15.886705 5 O -10.237771 15.895168 6 O -10.192142 15.895090 7 O -10.192114 15.885741 8 O -10.185296 15.874785 9 O -10.184453 15.888907 10 O -10.182583 15.882782 11 O -10.182400 15.889135 12 O -1.082123 2.272852 13 O -0.991851 2.735926 14 O -0.862659 1.369778 15 O -0.752336 1.585645 16 O -0.749544 1.504814 17 O -0.741190 1.508550 18 O -0.641607 1.710453 19 O -0.618453 1.580768 20 O -0.592212 1.505147 21 O -0.587804 1.481316 22 O -0.527926 1.019441 23 O -0.509603 1.090669 24 O -0.497695 1.537131 25 O -0.485241 1.473058 26 O -0.448409 1.147953 27 O -0.437915 1.530712 28 O -0.433270 1.390781 29 O -0.405299 1.380378 30 O -0.405032 1.341424 31 O -0.394992 1.177422 32 O -0.386048 1.201142 33 O -0.376005 1.489575 34 O -0.351909 1.595660 35 O -0.336017 2.230576 36 O -0.323670 1.653909 37 O -0.307108 1.458391 38 O -0.299926 1.564544 39 O -0.262170 2.082041 40 O -0.261297 1.599374 41 O -0.237744 1.749888 42 V 0.012008 1.420262 43 V 0.081312 0.928752 44 V 0.101550 1.056352 45 V 0.109075 0.991019 46 V 0.130850 1.876462 47 V 0.135921 1.152910 48 V 0.140703 1.548579 49 V 0.144977 1.064624 50 V 0.154712 1.194997 51 V 0.171902 1.351166 52 V 0.173292 1.565617 53 V 0.176126 1.276289 54 V 0.201984 1.728057 55 V 0.205307 1.205677 56 V 0.210622 1.599255 57 V 0.220336 1.669302 58 V 0.223726 1.688432 59 V 0.227611 1.186358 60 V 0.239926 1.565540 61 V 0.246761 1.893813 62 V 0.255205 1.660123 63 V 0.280567 1.671653 64 V 0.317052 2.497154 65 V 0.345297 1.893989 66 V 0.398510 2.188156 67 V 0.422338 2.113884 68 V 0.487705 1.683256 69 V 0.500255 1.875518 70 V 0.516295 1.797437 71 V 0.538505 1.936363 72 V 0.551987 2.648861 73 V 0.555048 2.022607 74 V 0.564246 2.299514 75 V 0.595804 2.315350 76 V 0.595938 2.436715 77 V 0.611262 2.341552 78 V 0.622472 2.206892 79 V 0.635271 2.521296 80 V 0.640691 2.282996 81 V 0.667133 2.359783 82 V 0.675193 2.460400 83 V 0.678718 2.701894 84 V 0.710879 2.371249 85 V 0.711479 2.258034 86 V 0.768238 2.208740 87 V 0.784737 2.153199 88 V 0.807886 2.692996 89 V 0.811011 2.247689 90 V 0.825142 2.396488 91 V 0.831596 2.609722 92 V 0.845339 2.782243 93 V 0.848318 2.794902 94 V 0.852600 2.491953 95 V 0.864629 2.688630 96 V 0.867560 2.607194 97 V 0.880247 2.586429 98 V 0.899081 2.533546 99 V 0.916056 2.689677 100 V 0.920787 2.403126 101 V 0.933921 2.519231 102 V 0.940913 2.863941 103 V 0.948594 2.797696 104 V 0.963709 2.539182 105 V 1.026950 2.599345 106 V 1.031927 2.801900 107 V 1.087919 2.313048 108 V 1.106443 2.873545 109 V 1.112276 3.112853 110 V 1.160224 2.385606 111 V 1.174689 2.557823 112 V 1.198147 2.562937 113 V 1.213581 2.288220 114 V 1.256099 2.482486 115 V 1.304616 2.609462 116 V 1.330257 2.550860 117 V 1.373240 2.938346 118 V 1.392155 2.867426 119 V 1.485009 2.626373 120 V 1.489048 2.678737 121 V 1.532371 2.725532 122 V 1.583438 2.743429 123 V 1.609030 2.758995 124 V 1.626330 2.899146 125 V 1.638783 2.834805 126 V 1.671291 2.897801 127 V 1.699182 2.985481 128 V 1.712300 3.009034 129 V 1.743346 2.988912 130 V 1.766073 3.037553 131 V 1.771500 3.107529 132 V 1.781099 3.047529 133 V 1.835627 3.348849 134 V 1.837244 3.057262 135 V 1.871267 3.325309 136 V 1.905871 3.274195 137 V 1.925572 3.387122 138 V 1.932705 3.290206 139 V 1.997046 3.532497 140 V 2.011065 3.869225 141 V 2.014905 3.693092 142 V 2.021890 3.390694 143 V 2.051419 3.636817 144 V 2.056853 3.503343 145 V 2.072727 3.515936 146 V 2.096688 3.527847 147 V 2.125082 3.542890 148 V 2.129752 3.630540 149 V 2.187475 3.452430 150 V 2.210594 3.741817 151 V 2.215984 3.872562 152 V 2.244194 3.804143 153 V 2.262937 3.676424 154 V 2.310531 3.759825 155 V 2.366503 3.767586 156 V 2.373306 3.814743 157 V 2.391348 3.785710 158 V 2.412155 3.733242 159 V 2.441126 4.009590 160 V 2.462988 3.893634 161 V 2.468434 3.931389 162 V 2.488384 3.944596 163 V 2.544711 3.988220 164 V 2.572725 4.036389 165 V 2.623642 4.312800 166 V 2.669944 4.162808 167 V 2.676391 4.200018 168 V 2.695380 4.183421 169 V 2.706810 4.236186 170 V 2.727039 4.238520 171 V 2.777211 4.474686 172 V 2.821201 4.339840 173 V 2.825612 4.374039 174 V 2.868989 4.648329 175 V 2.898759 4.626088 176 V 2.926920 4.663923 177 V 2.990689 4.591232 178 V 3.155597 5.126359 179 V 4.018423 10.853165 180 V 4.174538 10.154114 181 V 4.214177 10.610206 182 V 4.268148 10.215580 183 V 4.274197 10.388257 184 V 4.414635 10.638409 185 V 4.428044 10.558769 186 V 4.560217 10.555367 187 V 4.564628 10.636589 188 V 4.712788 11.132630 189 V 5.031516 12.107978 Total kinetic energy from orbitals= 4.960161829599D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|MPG15|20-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||prod_opt_b3lyp||0,1|C,-0.5345417517,0.22543 45173,0.0124442187|C,-0.5347280775,-1.1141193075,0.0118623662|C,0.6800 583631,-1.7404397127,0.6642423141|C,0.6804187575,0.850849984,0.6653678 159|H,-1.3357222901,0.8316982719,-0.4021575666|H,-1.3360771759,-1.7197 998331,-0.4032657615|H,0.6559396898,-2.8339823178,0.641188057|H,0.6566 046941,1.9444188733,0.6432633287|C,0.7623844059,0.3317607422,2.1279902 738|H,1.6669681257,0.7312670297,2.5978535468|H,-0.0896874736,0.7229048 653,2.6927884847|C,0.7621675677,-1.2226438897,2.1273152454|H,-0.090014 0652,-1.6140407372,2.6917726821|H,1.6666392917,-1.6228104364,2.5968320 893|C,3.7643788532,-0.4453825399,1.0300277849|C,1.9134265524,-1.222080 6637,-0.1209837553|C,1.9136429621,0.3328299295,-0.1203084839|H,4.83516 93284,-0.4454283698,0.7928065037|H,1.8966502983,-1.6297540889,-1.13638 51243|H,1.8969800481,0.7413898179,-1.1353553588|H,3.6313302282,-0.4458 39178,2.1244328266|O,3.1654201051,-1.5901024382,0.4587389197|O,3.16573 86126,0.699999782,0.459733593||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.5848803|RMSD=9.318e-009|RMSF=1.778e-005|Dipole=-0.549035,0.0000596 ,0.0383957|Quadrupole=0.282018,-1.3387971,1.0567791,-0.0009499,1.67023 55,-0.0012725|PG=C01 [X(C9H12O2)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 7 minutes 12.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:58:46 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_b3lyp.chk" -------------- prod_opt_b3lyp -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5345417517,0.2254345173,0.0124442187 C,0,-0.5347280775,-1.1141193075,0.0118623662 C,0,0.6800583631,-1.7404397127,0.6642423141 C,0,0.6804187575,0.850849984,0.6653678159 H,0,-1.3357222901,0.8316982719,-0.4021575666 H,0,-1.3360771759,-1.7197998331,-0.4032657615 H,0,0.6559396898,-2.8339823178,0.641188057 H,0,0.6566046941,1.9444188733,0.6432633287 C,0,0.7623844059,0.3317607422,2.1279902738 H,0,1.6669681257,0.7312670297,2.5978535468 H,0,-0.0896874736,0.7229048653,2.6927884847 C,0,0.7621675677,-1.2226438897,2.1273152454 H,0,-0.0900140652,-1.6140407372,2.6917726821 H,0,1.6666392917,-1.6228104364,2.5968320893 C,0,3.7643788532,-0.4453825399,1.0300277849 C,0,1.9134265524,-1.2220806637,-0.1209837553 C,0,1.9136429621,0.3328299295,-0.1203084839 H,0,4.8351693284,-0.4454283698,0.7928065037 H,0,1.8966502983,-1.6297540889,-1.1363851243 H,0,1.8969800481,0.7413898179,-1.1353553588 H,0,3.6313302282,-0.445839178,2.1244328266 O,0,3.1654201051,-1.5901024382,0.4587389197 O,0,3.1657386126,0.699999782,0.459733593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5542 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5513 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5542 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.5513 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5544 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1025 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4126 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4126 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5549 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4279 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0943 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4099 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8849 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6993 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4099 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8849 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6993 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7436 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.066 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3501 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.733 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 109.9289 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 108.8553 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7436 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.066 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 106.3501 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.733 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 109.9289 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 108.8552 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.001 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.9781 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.4863 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9385 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4202 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9452 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4863 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.978 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.001 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9452 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.4202 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9385 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.423 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.0541 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.0541 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.4846 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.4846 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3062 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5142 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4514 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.9211 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.8973 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9177 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.1058 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 109.5142 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 109.4514 calculate D2E/DX2 analytically ! ! A45 A(4,17,23) 113.9211 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.8973 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9177 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.1058 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 109.0927 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 109.0927 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.1279 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.1279 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.5145 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.7672 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 58.9738 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -1.3363 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 121.3819 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -121.877 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.5146 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7672 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -58.9739 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 1.3363 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -121.3819 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 121.877 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7933 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.7189 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.9047 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7308 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.2186 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.1579 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 60.3124 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -178.1754 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -61.7989 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 55.8823 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -67.1274 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.0108 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) 178.2216 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 55.2119 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -64.6499 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -60.3297 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 176.6605 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 56.7987 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.9046 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.7189 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7933 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.1579 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.2185 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7307 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 61.7989 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 178.1753 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -60.3125 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -55.8823 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 67.1274 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.0108 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -178.2216 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -55.2119 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 64.6499 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 60.3298 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -176.6605 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -56.7987 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.319 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.6512 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.6511 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0299 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0001 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.3191 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0298 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -137.7757 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 101.9201 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -19.2168 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 137.7757 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -101.9201 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 19.2168 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,4) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -121.5484 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) 122.657 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) 121.5484 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -115.7946 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,4) -122.657 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 115.7947 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) -108.2523 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 11.5064 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 130.5715 calculate D2E/DX2 analytically ! ! D80 D(4,17,23,15) 108.2523 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -11.5064 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -130.5715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534542 0.225435 0.012444 2 6 0 -0.534728 -1.114119 0.011862 3 6 0 0.680058 -1.740440 0.664242 4 6 0 0.680419 0.850850 0.665368 5 1 0 -1.335722 0.831698 -0.402158 6 1 0 -1.336077 -1.719800 -0.403266 7 1 0 0.655940 -2.833982 0.641188 8 1 0 0.656605 1.944419 0.643263 9 6 0 0.762384 0.331761 2.127990 10 1 0 1.666968 0.731267 2.597854 11 1 0 -0.089687 0.722905 2.692788 12 6 0 0.762168 -1.222644 2.127315 13 1 0 -0.090014 -1.614041 2.691773 14 1 0 1.666639 -1.622810 2.596832 15 6 0 3.764379 -0.445383 1.030028 16 6 0 1.913427 -1.222081 -0.120984 17 6 0 1.913643 0.332830 -0.120308 18 1 0 4.835169 -0.445428 0.792807 19 1 0 1.896650 -1.629754 -1.136385 20 1 0 1.896980 0.741390 -1.135355 21 1 0 3.631330 -0.445839 2.124433 22 8 0 3.165420 -1.590102 0.458739 23 8 0 3.165739 0.700000 0.459734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339554 0.000000 3 C 2.400991 1.514458 0.000000 4 C 1.514458 2.400991 2.591290 0.000000 5 H 1.086895 2.144577 3.437510 2.281404 0.000000 6 H 2.144577 1.086895 2.281404 3.437510 2.551498 7 H 3.342543 2.184415 1.094051 3.684993 4.300291 8 H 2.184415 3.342543 3.684993 1.094051 2.510064 9 C 2.483719 2.872467 2.538376 1.554167 3.324701 10 H 3.433199 3.865264 3.289708 2.173035 4.245739 11 H 2.762176 3.280257 3.282617 2.172526 3.338133 12 C 2.872467 2.483718 1.554168 2.538375 3.875525 13 H 3.280255 2.762175 2.172526 3.282616 4.135920 14 H 3.865264 3.433199 2.173035 3.289708 4.902319 15 C 4.468354 4.468354 3.365116 3.365116 5.449140 16 C 2.847043 2.454132 1.551281 2.536868 3.854093 17 C 2.454132 2.847043 2.536868 1.551281 3.299497 18 H 5.467433 5.467433 4.354139 4.354139 6.413961 19 H 3.266838 2.737874 2.175915 3.298322 4.128689 20 H 2.737874 3.266837 3.298322 2.175915 3.316037 21 H 4.718643 4.718643 3.538100 3.538100 5.717287 22 O 4.145488 3.757307 2.498371 3.489438 5.183295 23 O 3.757307 4.145488 3.489438 2.498371 4.585123 6 7 8 9 10 6 H 0.000000 7 H 2.510063 0.000000 8 H 4.300291 4.778402 0.000000 9 C 3.875526 3.499120 2.194600 0.000000 10 H 4.902319 4.190671 2.512567 1.094828 0.000000 11 H 4.135921 4.173305 2.499920 1.094540 1.759239 12 C 3.324701 2.194600 3.499120 1.554405 2.204050 13 H 3.338131 2.499920 4.173304 2.197857 2.931941 14 H 4.245739 2.512567 4.190671 2.204050 2.354078 15 C 5.449140 3.939416 3.939416 3.289596 2.870838 16 C 3.299497 2.181835 3.491474 2.966008 3.356842 17 C 3.854093 3.491475 2.181835 2.525915 2.758261 18 H 6.413961 4.816029 4.816029 4.355952 3.831489 19 H 3.316037 2.479777 4.180858 3.973694 4.423993 20 H 4.128688 4.180858 2.479777 3.479156 3.740302 21 H 5.717287 4.093433 4.093432 2.972461 2.338466 22 O 4.585123 2.806781 4.338323 3.500648 3.494270 23 O 5.183295 4.338323 2.806780 2.948693 2.611292 11 12 13 14 15 11 H 0.000000 12 C 2.197857 0.000000 13 H 2.336946 1.094540 0.000000 14 H 2.931940 1.094828 1.759239 0.000000 15 C 4.357005 3.289597 4.357006 2.870840 0.000000 16 C 3.963931 2.525915 3.475486 2.758262 2.313895 17 C 3.475486 2.966009 3.963931 3.356843 2.313895 18 H 5.406399 4.355952 5.406400 3.831490 1.096753 19 H 4.913564 3.479156 4.312989 3.740303 3.095883 20 H 4.312989 3.973694 4.913564 4.423994 3.095883 21 H 3.941442 2.972462 3.941443 2.338468 1.102463 22 O 4.575664 2.948694 3.947767 2.611294 1.412624 23 O 3.947766 3.500649 4.575665 3.494272 1.412624 16 17 18 19 20 16 C 0.000000 17 C 1.554911 0.000000 18 H 3.158288 3.158288 0.000000 19 H 1.094312 2.210076 3.709353 0.000000 20 H 2.210076 1.094312 3.709353 2.371144 0.000000 21 H 2.931832 2.931832 1.795120 3.878621 3.878621 22 O 1.427938 2.366413 2.051814 2.038571 3.096116 23 O 2.366413 1.427938 2.051814 3.096116 2.038571 21 22 23 21 H 0.000000 22 O 2.073872 0.000000 23 O 2.073872 2.290102 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 -2.018222 0.669777 -0.669985 2 6 0 -2.018222 -0.669777 -0.669985 3 6 0 -0.797459 -1.295645 -0.028417 4 6 0 -0.797459 1.295645 -0.028418 5 1 0 -2.823230 1.275749 -1.077541 6 1 0 -2.823230 -1.275749 -1.077540 7 1 0 -0.821630 -2.389201 -0.050777 8 1 0 -0.821630 2.389201 -0.050778 9 6 0 -0.702111 0.777203 1.433623 10 1 0 0.206655 1.177039 1.895061 11 1 0 -1.549063 1.168474 2.005983 12 6 0 -0.702112 -0.777202 1.433623 13 1 0 -1.549065 -1.168472 2.005983 14 1 0 0.206653 -1.177039 1.895062 15 6 0 2.289877 0.000000 0.308720 16 6 0 0.428637 -0.777456 -0.825061 17 6 0 0.428637 0.777455 -0.825061 18 1 0 3.358465 0.000000 0.061763 19 1 0 0.402678 -1.185572 -1.840091 20 1 0 0.402678 1.185572 -1.840091 21 1 0 2.166795 0.000000 1.404291 22 8 0 1.685908 -1.145051 -0.256598 23 8 0 1.685908 1.145051 -0.256598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111753 1.1809471 1.0822041 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.813887550240 1.265695056326 -1.266088783298 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 -3.813887550240 1.265695056326 -1.266088783298 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 -3.813887550240 1.265695056326 -1.266088783298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.813887550240 1.265695056326 -1.266088783298 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.813887611956 -1.265695075992 -1.266088531949 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 -3.813887611956 -1.265695075992 -1.266088531949 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 -3.813887611956 -1.265695075992 -1.266088531949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.813887611956 -1.265695075992 -1.266088531949 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506979448014 -2.448414125985 -0.053700881347 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 -1.506979448014 -2.448414125985 -0.053700881347 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 -1.506979448014 -2.448414125985 -0.053700881347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506979448014 -2.448414125985 -0.053700881347 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.506979408996 2.448414241025 -0.053701476884 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 -1.506979408996 2.448414241025 -0.053701476884 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 -1.506979408996 2.448414241025 -0.053701476884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.506979408996 2.448414241025 -0.053701476884 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.335131234774 2.410816450010 -2.036256735266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.335131234774 2.410816450010 -2.036256735266 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.335131321121 -2.410816698455 -2.036256103476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.335131321121 -2.410816698455 -2.036256103476 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.552656210944 -4.514935215622 -0.095955322994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.552656210944 -4.514935215622 -0.095955322994 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.552655332847 4.514935327680 -0.095956770544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.552655332847 4.514935327680 -0.095956770544 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.326797197329 1.468700212064 2.709154845840 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.326797197329 1.468700212064 2.709154845840 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.326797197329 1.468700212064 2.709154845840 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.326797197329 1.468700212064 2.709154845840 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.390520705548 2.224281098085 3.581145780853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.390520705548 2.224281098085 3.581145780853 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.927304711338 2.208095185350 3.790759212583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.927304711338 2.208095185350 3.790759212583 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.326798452487 -1.468699147453 2.709155426439 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.326798452487 -1.468699147453 2.709155426439 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.326798452487 -1.468699147453 2.709155426439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.326798452487 -1.468699147453 2.709155426439 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.927307728724 -2.208092451141 3.790758316511 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 -2.927307728724 -2.208092451141 3.790758316511 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.390517983805 -2.224281070624 3.581148261630 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 0.390517983805 -2.224281070624 3.581148261630 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.327241269503 -0.000000109707 0.583396946728 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.327241269503 -0.000000109707 0.583396946728 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.327241269503 -0.000000109707 0.583396946728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.327241269503 -0.000000109707 0.583396946728 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.810006860008 -1.469178133884 -1.559138725619 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 0.810006860008 -1.469178133884 -1.559138725619 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 0.810006860008 -1.469178133884 -1.559138725619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.810006860008 -1.469178133884 -1.559138725619 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.810007172926 1.469177353933 -1.559139254012 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 0.810007172926 1.469177353933 -1.559139254012 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 0.810007172926 1.469177353933 -1.559139254012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.810007172926 1.469177353933 -1.559139254012 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.346578216157 -0.000000069180 0.116715642513 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 6.346578216157 -0.000000069180 0.116715642513 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.760951894382 -2.240407246623 -3.477267318400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.760951894382 -2.240407246623 -3.477267318400 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.760951877181 2.240405824887 -3.477268086194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.760951877181 2.240405824887 -3.477268086194 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.094649066461 0.000000525688 2.653725599375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.094649066461 0.000000525688 2.653725599375 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.185903918205 -2.163833436377 -0.484899093749 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.185903918205 -2.163833436377 -0.484899093749 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.185903918205 -2.163833436377 -0.484899093749 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.185903918205 -2.163833436377 -0.484899093749 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.185903956261 2.163833026125 -0.484899640249 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.185903956261 2.163833026125 -0.484899640249 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.185903956261 2.163833026125 -0.484899640249 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.185903956261 2.163833026125 -0.484899640249 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8531742610 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Exo\prod_opt_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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880305 A.U. after 1 cycles NFock= 1 Conv=0.50D-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 3.96D+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= 1.32D+01 8.22D-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 8.51D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -10.27627 -10.23795 -10.23777 Alpha occ. eigenvalues -- -10.19214 -10.19211 -10.18530 -10.18445 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08212 -0.99185 -0.86266 -0.75234 Alpha occ. eigenvalues -- -0.74954 -0.74119 -0.64161 -0.61845 -0.59221 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50960 -0.49769 -0.48524 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43327 -0.40530 -0.40503 Alpha occ. eigenvalues -- -0.39499 -0.38605 -0.37600 -0.35191 -0.33602 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29993 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01201 0.08131 0.10155 0.10907 0.13085 Alpha virt. eigenvalues -- 0.13592 0.14070 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17613 0.20198 0.20531 0.21062 Alpha virt. eigenvalues -- 0.22034 0.22373 0.22761 0.23993 0.24676 Alpha virt. eigenvalues -- 0.25521 0.28057 0.31705 0.34530 0.39851 Alpha virt. eigenvalues -- 0.42234 0.48771 0.50026 0.51629 0.53851 Alpha virt. eigenvalues -- 0.55199 0.55505 0.56425 0.59580 0.59594 Alpha virt. eigenvalues -- 0.61126 0.62247 0.63527 0.64069 0.66713 Alpha virt. eigenvalues -- 0.67519 0.67872 0.71088 0.71148 0.76824 Alpha virt. eigenvalues -- 0.78474 0.80789 0.81101 0.82514 0.83160 Alpha virt. eigenvalues -- 0.84534 0.84832 0.85260 0.86463 0.86756 Alpha virt. eigenvalues -- 0.88025 0.89908 0.91606 0.92079 0.93392 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96371 1.02695 1.03193 Alpha virt. eigenvalues -- 1.08792 1.10644 1.11228 1.16022 1.17469 Alpha virt. eigenvalues -- 1.19815 1.21358 1.25610 1.30462 1.33026 Alpha virt. eigenvalues -- 1.37324 1.39216 1.48501 1.48905 1.53237 Alpha virt. eigenvalues -- 1.58344 1.60903 1.62633 1.63878 1.67129 Alpha virt. eigenvalues -- 1.69918 1.71230 1.74335 1.76607 1.77150 Alpha virt. eigenvalues -- 1.78110 1.83563 1.83724 1.87127 1.90587 Alpha virt. eigenvalues -- 1.92557 1.93271 1.99705 2.01107 2.01490 Alpha virt. eigenvalues -- 2.02189 2.05142 2.05685 2.07273 2.09669 Alpha virt. eigenvalues -- 2.12508 2.12975 2.18747 2.21059 2.21598 Alpha virt. eigenvalues -- 2.24419 2.26294 2.31053 2.36650 2.37331 Alpha virt. eigenvalues -- 2.39135 2.41215 2.44113 2.46299 2.46843 Alpha virt. eigenvalues -- 2.48838 2.54471 2.57273 2.62364 2.66994 Alpha virt. eigenvalues -- 2.67639 2.69538 2.70681 2.72704 2.77721 Alpha virt. eigenvalues -- 2.82120 2.82561 2.86899 2.89876 2.92692 Alpha virt. eigenvalues -- 2.99069 3.15560 4.01842 4.17454 4.21418 Alpha virt. eigenvalues -- 4.26815 4.27420 4.41463 4.42804 4.56022 Alpha virt. eigenvalues -- 4.56463 4.71279 5.03152 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23795 -10.23777 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 -0.00046 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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 0.00001 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 -0.00681 37 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 38 3PY 0.00019 0.00002 -0.00079 0.00067 -0.00225 39 3PZ 0.00003 -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 0.00000 0.00001 0.00005 0.00134 0.00129 47 2S 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0.00514 170 4YY -0.00268 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89298 177 2PX 0.89254 178 2PY 0.95953 179 2PZ 1.06555 180 3S 1.02005 181 3PX 0.48938 182 3PY 0.56358 183 3PZ 0.62271 184 4XX 0.00514 185 4YY -0.00268 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978375 0.654520 -0.051476 0.345812 0.366288 -0.047070 2 C 0.654520 4.978375 0.345812 -0.051476 -0.047070 0.366288 3 C -0.051476 0.345812 5.070694 0.009564 0.005508 -0.041996 4 C 0.345812 -0.051476 0.009564 5.070694 -0.041996 0.005508 5 H 0.366288 -0.047070 0.005508 -0.041996 0.592985 -0.006583 6 H -0.047070 0.366288 -0.041996 0.005508 -0.006583 0.592985 7 H 0.006781 -0.035314 0.370083 -0.000012 -0.000131 -0.005886 8 H -0.035314 0.006781 -0.000012 0.370083 -0.005886 -0.000131 9 C -0.025714 -0.033379 -0.039852 0.345638 0.003486 -0.000176 10 H 0.005136 0.000880 0.001505 -0.033527 -0.000181 0.000019 11 H -0.004803 0.002124 0.001614 -0.030481 0.000493 -0.000003 12 C -0.033379 -0.025714 0.345638 -0.039852 -0.000176 0.003486 13 H 0.002124 -0.004803 -0.030481 0.001614 -0.000003 0.000493 14 H 0.000880 0.005136 -0.033527 0.001505 0.000019 -0.000181 15 C -0.000127 -0.000127 0.001063 0.001063 0.000001 0.000001 16 C -0.017405 -0.033689 0.347045 -0.048229 0.000008 0.002220 17 C -0.033689 -0.017405 -0.048229 0.347045 0.002220 0.000008 18 H 0.000015 0.000015 -0.000425 -0.000425 0.000000 0.000000 19 H 0.001583 0.002426 -0.063389 0.003266 0.000010 0.000334 20 H 0.002426 0.001583 0.003266 -0.063389 0.000334 0.000010 21 H -0.000111 -0.000111 0.002686 0.002686 0.000000 0.000000 22 O 0.000846 0.002473 -0.045147 -0.001098 0.000003 -0.000051 23 O 0.002473 0.000846 -0.001098 -0.045147 -0.000051 0.000003 7 8 9 10 11 12 1 C 0.006781 -0.035314 -0.025714 0.005136 -0.004803 -0.033379 2 C -0.035314 0.006781 -0.033379 0.000880 0.002124 -0.025714 3 C 0.370083 -0.000012 -0.039852 0.001505 0.001614 0.345638 4 C -0.000012 0.370083 0.345638 -0.033527 -0.030481 -0.039852 5 H -0.000131 -0.005886 0.003486 -0.000181 0.000493 -0.000176 6 H -0.005886 -0.000131 -0.000176 0.000019 -0.000003 0.003486 7 H 0.610133 0.000000 0.005163 -0.000134 -0.000145 -0.040584 8 H 0.000000 0.610133 -0.040584 -0.001201 -0.002394 0.005163 9 C 0.005163 -0.040584 5.086277 0.362099 0.368597 0.357702 10 H -0.000134 -0.001201 0.362099 0.587368 -0.035724 -0.032814 11 H -0.000145 -0.002394 0.368597 -0.035724 0.591197 -0.030333 12 C -0.040584 0.005163 0.357702 -0.032814 -0.030333 5.086277 13 H -0.002394 -0.000145 -0.030333 0.004163 -0.010650 0.368597 14 H -0.001201 -0.000134 -0.032814 -0.010002 0.004163 0.362099 15 C -0.000361 -0.000361 0.000596 -0.000483 0.000016 0.000596 16 C -0.036973 0.005515 -0.024561 0.002525 0.000200 -0.025774 17 C 0.005515 -0.036973 -0.025774 -0.009882 0.004507 -0.024561 18 H -0.000002 -0.000002 0.000148 0.000120 -0.000002 0.000148 19 H -0.004989 -0.000168 0.000109 -0.000040 0.000008 0.006116 20 H -0.000168 -0.004989 0.006116 0.000254 -0.000159 0.000109 21 H 0.000073 0.000073 -0.001135 0.000188 0.000022 -0.001135 22 O 0.000841 -0.000074 0.000880 -0.000387 -0.000019 -0.001617 23 O -0.000074 0.000841 -0.001617 0.009446 0.000156 0.000880 13 14 15 16 17 18 1 C 0.002124 0.000880 -0.000127 -0.017405 -0.033689 0.000015 2 C -0.004803 0.005136 -0.000127 -0.033689 -0.017405 0.000015 3 C -0.030481 -0.033527 0.001063 0.347045 -0.048229 -0.000425 4 C 0.001614 0.001505 0.001063 -0.048229 0.347045 -0.000425 5 H -0.000003 0.000019 0.000001 0.000008 0.002220 0.000000 6 H 0.000493 -0.000181 0.000001 0.002220 0.000008 0.000000 7 H -0.002394 -0.001201 -0.000361 -0.036973 0.005515 -0.000002 8 H -0.000145 -0.000134 -0.000361 0.005515 -0.036973 -0.000002 9 C -0.030333 -0.032814 0.000596 -0.024561 -0.025774 0.000148 10 H 0.004163 -0.010002 -0.000483 0.002525 -0.009882 0.000120 11 H -0.010650 0.004163 0.000016 0.000200 0.004507 -0.000002 12 C 0.368597 0.362099 0.000596 -0.025774 -0.024561 0.000148 13 H 0.591197 -0.035724 0.000016 0.004507 0.000200 -0.000002 14 H -0.035724 0.587368 -0.000483 -0.009881 0.002525 0.000120 15 C 0.000016 -0.000483 4.642261 -0.057817 -0.057817 0.373262 16 C 0.004507 -0.009881 -0.057817 4.895990 0.330856 0.002843 17 C 0.000200 0.002525 -0.057817 0.330856 4.895991 0.002843 18 H -0.000002 0.000120 0.373262 0.002843 0.002843 0.617419 19 H -0.000159 0.000254 0.005704 0.375363 -0.036464 0.000245 20 H 0.000008 -0.000040 0.005704 -0.036464 0.375363 0.000245 21 H 0.000022 0.000188 0.352773 0.001999 0.001999 -0.073327 22 O 0.000156 0.009446 0.264158 0.227091 -0.032054 -0.033559 23 O -0.000019 -0.000387 0.264158 -0.032054 0.227091 -0.033559 19 20 21 22 23 1 C 0.001583 0.002426 -0.000111 0.000846 0.002473 2 C 0.002426 0.001583 -0.000111 0.002473 0.000846 3 C -0.063389 0.003266 0.002686 -0.045147 -0.001098 4 C 0.003266 -0.063389 0.002686 -0.001098 -0.045147 5 H 0.000010 0.000334 0.000000 0.000003 -0.000051 6 H 0.000334 0.000010 0.000000 -0.000051 0.000003 7 H -0.004989 -0.000168 0.000073 0.000841 -0.000074 8 H -0.000168 -0.004989 0.000073 -0.000074 0.000841 9 C 0.000109 0.006116 -0.001135 0.000880 -0.001617 10 H -0.000040 0.000254 0.000188 -0.000387 0.009446 11 H 0.000008 -0.000159 0.000022 -0.000019 0.000156 12 C 0.006116 0.000109 -0.001135 -0.001617 0.000880 13 H -0.000159 0.000008 0.000022 0.000156 -0.000019 14 H 0.000254 -0.000040 0.000188 0.009446 -0.000387 15 C 0.005704 0.005704 0.352773 0.264158 0.264158 16 C 0.375363 -0.036464 0.001999 0.227091 -0.032054 17 C -0.036464 0.375363 0.001999 -0.032054 0.227091 18 H 0.000245 0.000245 -0.073327 -0.033559 -0.033559 19 H 0.614979 -0.006018 -0.000609 -0.042481 0.002699 20 H -0.006018 0.614979 -0.000609 0.002699 -0.042481 21 H -0.000609 -0.000609 0.701573 -0.053439 -0.053439 22 O -0.042481 0.002699 -0.053439 8.257501 -0.048504 23 O 0.002699 -0.042481 -0.053439 -0.048504 8.257501 Mulliken charges: 1 1 C -0.118171 2 C -0.118171 3 C -0.148846 4 C -0.148846 5 H 0.130722 6 H 0.130722 7 H 0.129781 8 H 0.129781 9 C -0.280872 10 H 0.150673 11 H 0.141614 12 C -0.280872 13 H 0.141614 14 H 0.150673 15 C 0.206204 16 C 0.126684 17 C 0.126684 18 H 0.143882 19 H 0.141220 20 H 0.141220 21 H 0.119630 22 O -0.507664 23 O -0.507664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012551 2 C 0.012551 3 C -0.019065 4 C -0.019065 9 C 0.011414 12 C 0.011415 15 C 0.469716 16 C 0.267905 17 C 0.267905 22 O -0.507664 23 O -0.507664 APT charges: 1 1 C -0.029074 2 C -0.029074 3 C 0.045528 4 C 0.045528 5 H 0.006838 6 H 0.006838 7 H -0.046259 8 H -0.046259 9 C 0.072416 10 H -0.023074 11 H -0.039041 12 C 0.072416 13 H -0.039041 14 H -0.023074 15 C 0.840458 16 C 0.439888 17 C 0.439888 18 H -0.075498 19 H -0.066516 20 H -0.066516 21 H -0.105410 22 O -0.690481 23 O -0.690481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022236 2 C -0.022236 3 C -0.000731 4 C -0.000731 9 C 0.010300 12 C 0.010300 15 C 0.659551 16 C 0.373371 17 C 0.373371 22 O -0.690481 23 O -0.690481 Electronic spatial extent (au): = 1323.8542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3946 Y= 0.0000 Z= 0.1103 Tot= 1.3989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4603 YY= -66.6813 ZZ= -63.5001 XY= 0.0000 XZ= 2.2556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.8007 ZZ= 1.3804 XY= 0.0000 XZ= 2.2556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0527 YYY= 0.0000 ZZZ= -2.8495 XYY= -8.7957 XXY= 0.0000 XXZ= 1.6055 XZZ= 5.9675 YZZ= 0.0000 YYZ= -2.2150 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5407 YYYY= -446.1638 ZZZZ= -383.3015 XXXY= 0.0000 XXXZ= 18.3738 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7405 ZZZY= 0.0000 XXYY= -234.1593 XXZZ= -209.5842 YYZZ= -135.8087 XXYZ= 0.0000 YYXZ= 4.0979 ZZXY= 0.0000 N-N= 6.768531742610D+02 E-N=-2.518899384573D+03 KE= 4.960161789063D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151833 29.025957 2 O -19.151829 29.025938 3 O -10.276266 15.888564 4 O -10.237955 15.886705 5 O -10.237771 15.895168 6 O -10.192142 15.895090 7 O -10.192114 15.885741 8 O -10.185295 15.874785 9 O -10.184453 15.888907 10 O -10.182583 15.882782 11 O -10.182400 15.889135 12 O -1.082123 2.272852 13 O -0.991850 2.735926 14 O -0.862659 1.369778 15 O -0.752336 1.585646 16 O -0.749544 1.504814 17 O -0.741190 1.508549 18 O -0.641607 1.710453 19 O -0.618453 1.580768 20 O -0.592211 1.505147 21 O -0.587804 1.481315 22 O -0.527926 1.019442 23 O -0.509603 1.090669 24 O -0.497694 1.537131 25 O -0.485241 1.473058 26 O -0.448409 1.147952 27 O -0.437915 1.530712 28 O -0.433270 1.390781 29 O -0.405299 1.380379 30 O -0.405032 1.341424 31 O -0.394992 1.177422 32 O -0.386048 1.201142 33 O -0.376005 1.489575 34 O -0.351909 1.595660 35 O -0.336017 2.230577 36 O -0.323670 1.653908 37 O -0.307108 1.458390 38 O -0.299926 1.564543 39 O -0.262170 2.082040 40 O -0.261297 1.599375 41 O -0.237744 1.749887 42 V 0.012008 1.420262 43 V 0.081312 0.928752 44 V 0.101550 1.056351 45 V 0.109075 0.991020 46 V 0.130850 1.876463 47 V 0.135922 1.152909 48 V 0.140703 1.548579 49 V 0.144977 1.064622 50 V 0.154712 1.194995 51 V 0.171902 1.351165 52 V 0.173292 1.565619 53 V 0.176126 1.276289 54 V 0.201984 1.728059 55 V 0.205307 1.205677 56 V 0.210622 1.599254 57 V 0.220336 1.669301 58 V 0.223726 1.688431 59 V 0.227611 1.186358 60 V 0.239926 1.565540 61 V 0.246761 1.893813 62 V 0.255206 1.660122 63 V 0.280567 1.671653 64 V 0.317052 2.497154 65 V 0.345297 1.893988 66 V 0.398510 2.188156 67 V 0.422338 2.113884 68 V 0.487705 1.683256 69 V 0.500255 1.875518 70 V 0.516295 1.797438 71 V 0.538505 1.936362 72 V 0.551987 2.648861 73 V 0.555048 2.022607 74 V 0.564246 2.299513 75 V 0.595804 2.315350 76 V 0.595938 2.436715 77 V 0.611262 2.341552 78 V 0.622472 2.206892 79 V 0.635271 2.521297 80 V 0.640691 2.282996 81 V 0.667133 2.359783 82 V 0.675193 2.460401 83 V 0.678718 2.701894 84 V 0.710879 2.371249 85 V 0.711479 2.258034 86 V 0.768238 2.208741 87 V 0.784737 2.153199 88 V 0.807886 2.692996 89 V 0.811011 2.247690 90 V 0.825142 2.396486 91 V 0.831596 2.609723 92 V 0.845339 2.782244 93 V 0.848318 2.794901 94 V 0.852600 2.491953 95 V 0.864629 2.688630 96 V 0.867560 2.607194 97 V 0.880247 2.586429 98 V 0.899081 2.533546 99 V 0.916056 2.689677 100 V 0.920787 2.403126 101 V 0.933921 2.519231 102 V 0.940913 2.863940 103 V 0.948594 2.797696 104 V 0.963710 2.539182 105 V 1.026950 2.599346 106 V 1.031927 2.801900 107 V 1.087919 2.313048 108 V 1.106443 2.873545 109 V 1.112276 3.112853 110 V 1.160224 2.385607 111 V 1.174689 2.557823 112 V 1.198147 2.562937 113 V 1.213581 2.288220 114 V 1.256099 2.482486 115 V 1.304616 2.609462 116 V 1.330257 2.550860 117 V 1.373240 2.938346 118 V 1.392155 2.867426 119 V 1.485009 2.626373 120 V 1.489048 2.678737 121 V 1.532371 2.725532 122 V 1.583438 2.743429 123 V 1.609030 2.758995 124 V 1.626330 2.899146 125 V 1.638784 2.834805 126 V 1.671291 2.897801 127 V 1.699182 2.985481 128 V 1.712300 3.009034 129 V 1.743346 2.988912 130 V 1.766073 3.037553 131 V 1.771500 3.107530 132 V 1.781099 3.047529 133 V 1.835627 3.348849 134 V 1.837245 3.057262 135 V 1.871267 3.325309 136 V 1.905871 3.274194 137 V 1.925572 3.387122 138 V 1.932705 3.290206 139 V 1.997046 3.532500 140 V 2.011065 3.869222 141 V 2.014905 3.693092 142 V 2.021891 3.390694 143 V 2.051419 3.636817 144 V 2.056853 3.503343 145 V 2.072727 3.515936 146 V 2.096688 3.527847 147 V 2.125082 3.542890 148 V 2.129752 3.630540 149 V 2.187475 3.452430 150 V 2.210594 3.741817 151 V 2.215984 3.872562 152 V 2.244194 3.804143 153 V 2.262937 3.676423 154 V 2.310531 3.759825 155 V 2.366503 3.767586 156 V 2.373306 3.814743 157 V 2.391348 3.785710 158 V 2.412155 3.733242 159 V 2.441126 4.009590 160 V 2.462988 3.893633 161 V 2.468434 3.931390 162 V 2.488384 3.944596 163 V 2.544711 3.988220 164 V 2.572725 4.036389 165 V 2.623642 4.312801 166 V 2.669945 4.162808 167 V 2.676392 4.200018 168 V 2.695380 4.183421 169 V 2.706810 4.236186 170 V 2.727039 4.238520 171 V 2.777211 4.474686 172 V 2.821201 4.339840 173 V 2.825612 4.374039 174 V 2.868989 4.648329 175 V 2.898759 4.626088 176 V 2.926920 4.663923 177 V 2.990689 4.591232 178 V 3.155597 5.126359 179 V 4.018423 10.853165 180 V 4.174538 10.154114 181 V 4.214177 10.610206 182 V 4.268148 10.215580 183 V 4.274197 10.388258 184 V 4.414635 10.638409 185 V 4.428044 10.558769 186 V 4.560217 10.555367 187 V 4.564629 10.636589 188 V 4.712788 11.132630 189 V 5.031516 12.107978 Total kinetic energy from orbitals= 4.960161789063D+02 Exact polarizability: 96.207 0.000 87.404 6.487 0.000 78.987 Approx polarizability: 131.465 0.000 142.585 10.739 0.000 114.205 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 --- -9.3915 -0.0011 0.0005 0.0008 2.1937 5.2666 Low frequencies --- 109.5200 160.2186 236.4234 Diagonal vibrational polarizability: 12.0752908 3.4777679 9.7568904 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 -- 109.5176 160.2155 236.4227 Red. masses -- 5.2693 2.3075 4.1903 Frc consts -- 0.0372 0.0349 0.1380 IR Inten -- 0.0533 7.8394 4.4557 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 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 5 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 8 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 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 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 12 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 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 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 15 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 16 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 19 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 20 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 21 1 0.00 -0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 250.0873 349.9144 366.9176 Red. masses -- 1.8129 2.4553 4.5025 Frc consts -- 0.0668 0.1771 0.3571 IR Inten -- 0.0733 1.3574 0.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.09 0.00 0.13 0.03 0.17 -0.01 2 6 0.01 -0.03 -0.03 -0.09 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 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 5 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 6 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 8 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 9 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 10 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 11 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 12 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 13 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 15 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 17 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 19 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 20 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 21 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 22 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2882 489.1383 584.4049 Red. masses -- 4.5436 4.1544 4.1211 Frc consts -- 0.4225 0.5856 0.8293 IR Inten -- 0.4117 1.9269 0.3592 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 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 5 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 8 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 9 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 10 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 11 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 12 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 13 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 14 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 15 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 16 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 18 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 19 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 20 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 21 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 22 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 23 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 10 11 12 A A A Frequencies -- 621.0781 638.7979 717.0431 Red. masses -- 3.7244 5.9237 1.5323 Frc consts -- 0.8464 1.4242 0.4642 IR Inten -- 0.3773 4.0506 37.2555 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 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 5 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 6 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 7 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 8 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 9 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 10 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 11 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 12 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 13 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 14 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 16 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 17 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 18 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 19 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 20 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 21 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 22 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 23 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.6568 793.5118 797.1861 Red. masses -- 9.8850 5.1412 3.9051 Frc consts -- 3.2209 1.9073 1.4622 IR Inten -- 0.2175 5.0886 0.0243 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 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 5 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 6 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 7 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 8 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 9 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 10 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.05 11 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 12 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 13 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 14 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.05 15 6 0.18 0.00 0.16 0.00 -0.05 0.00 0.05 0.00 0.04 16 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 19 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 20 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 21 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.6877 835.1377 870.2578 Red. masses -- 1.5246 2.6295 2.1888 Frc consts -- 0.6228 1.0805 0.9767 IR Inten -- 7.4478 4.5467 7.1233 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 -0.03 -0.10 4 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 5 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 6 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 7 1 0.00 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 8 1 0.00 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 9 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 10 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.04 11 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 12 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 13 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 14 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.04 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 16 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 17 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 18 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 20 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 22 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 23 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.2459 962.8061 964.1616 Red. masses -- 2.2734 2.4479 1.3990 Frc consts -- 1.2146 1.3370 0.7662 IR Inten -- 15.5360 0.2327 0.0048 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 0.05 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 4 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 5 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 6 1 0.35 -0.21 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 7 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.04 8 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.04 9 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 10 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 11 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 0.05 -0.02 0.15 12 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 13 1 0.04 0.00 0.17 -0.08 0.07 -0.04 -0.05 -0.02 -0.15 14 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 16 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.01 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 18 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 19 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 20 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 21 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.3169 999.5596 1025.0911 Red. masses -- 2.7162 4.8976 4.5531 Frc consts -- 1.5600 2.8830 2.8189 IR Inten -- 37.1762 16.2614 10.7965 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 0.04 0.03 -0.01 0.01 -0.04 0.25 0.01 4 6 -0.05 0.08 -0.04 0.03 0.01 0.01 0.04 0.25 -0.01 5 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 6 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 7 1 0.20 0.08 0.12 0.29 -0.02 -0.03 -0.11 0.25 0.13 8 1 -0.20 0.08 -0.12 0.29 0.02 -0.03 0.11 0.25 -0.13 9 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 10 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 11 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 12 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 13 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 14 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 15 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 17 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 18 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 19 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 20 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 21 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 22 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 23 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.7910 1052.1141 1066.5475 Red. masses -- 2.4716 2.1499 3.1771 Frc consts -- 1.5443 1.4022 2.1293 IR Inten -- 8.1767 1.1100 11.3534 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 0.17 0.10 0.00 -0.02 4 6 0.08 -0.05 0.07 -0.01 -0.05 -0.17 -0.10 0.00 0.02 5 1 0.06 0.20 0.06 0.10 0.18 0.05 0.09 0.17 0.11 6 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 -0.09 0.17 -0.11 7 1 0.05 0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 8 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 9 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 10 1 0.03 0.15 -0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 11 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 12 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 13 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 14 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 15 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 16 6 -0.05 -0.10 0.01 0.06 0.05 -0.07 0.16 -0.04 0.07 17 6 -0.05 0.10 0.01 -0.06 0.05 0.07 -0.16 -0.04 -0.07 18 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.07 0.00 19 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 20 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 21 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 22 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.07 23 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.04 0.07 28 29 30 A A A Frequencies -- 1092.3257 1117.4691 1137.8262 Red. masses -- 2.8559 2.7896 2.1914 Frc consts -- 2.0077 2.0524 1.6716 IR Inten -- 24.0523 12.3949 131.1892 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 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 5 1 -0.18 -0.17 0.06 -0.03 -0.08 -0.01 0.13 0.27 0.07 6 1 -0.18 0.17 0.06 0.03 -0.08 0.01 0.13 -0.27 0.07 7 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 8 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 9 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 10 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 11 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.06 12 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 13 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.06 14 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 15 6 0.02 0.00 -0.01 0.00 0.09 0.00 0.07 0.00 0.19 16 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 17 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 18 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 19 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 21 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 0.22 22 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 23 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1154.9514 1169.2973 1190.9959 Red. masses -- 1.2902 1.0809 2.0057 Frc consts -- 1.0140 0.8708 1.6762 IR Inten -- 25.6877 8.1606 111.3964 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 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 5 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 6 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 7 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 8 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 9 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 -0.04 0.03 11 1 0.00 0.06 -0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 12 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.06 -0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 14 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 0.04 0.03 15 6 0.02 0.00 -0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 16 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 17 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 0.03 18 1 0.11 0.00 0.26 0.04 0.00 0.09 0.36 0.00 0.62 19 1 0.04 0.23 -0.11 0.06 0.23 -0.10 -0.07 -0.18 0.08 20 1 0.04 -0.23 -0.11 0.06 -0.23 -0.10 -0.07 0.18 0.08 21 1 -0.28 0.00 -0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 22 8 0.02 0.01 0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 23 8 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.2357 1219.0737 1268.6439 Red. masses -- 1.2843 1.0613 1.1827 Frc consts -- 1.1046 0.9293 1.1215 IR Inten -- 3.2730 0.0094 0.1974 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 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 5 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 6 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 7 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 8 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 9 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 11 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.39 0.10 14 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 15 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 17 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 19 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 0.05 -0.15 0.03 20 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 -0.05 -0.15 -0.03 21 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1280 1303.2838 1326.1067 Red. masses -- 1.4870 1.6384 1.2619 Frc consts -- 1.4560 1.6397 1.3075 IR Inten -- 3.0223 0.5995 0.2735 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 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 5 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 6 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 7 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 8 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 9 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 10 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.22 -0.15 11 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 -0.21 0.11 12 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 13 1 0.03 0.30 0.31 0.03 0.09 0.05 0.00 -0.21 -0.11 14 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.22 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 17 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 19 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.10 20 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.10 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.0838 1348.1623 1372.7348 Red. masses -- 1.3026 1.3189 1.6613 Frc consts -- 1.3741 1.4124 1.8445 IR Inten -- 0.7059 0.0024 0.3770 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 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 5 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 6 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 7 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.48 -0.04 0.00 8 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.48 0.04 0.00 9 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 10 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.19 11 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 13 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 14 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.19 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 19 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.20 20 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.20 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 23 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6808 1394.5282 1397.2654 Red. masses -- 1.2491 1.4835 1.3178 Frc consts -- 1.4008 1.6997 1.5158 IR Inten -- 8.2948 0.2821 1.3878 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 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 5 1 0.00 -0.02 0.00 -0.10 -0.25 -0.05 0.02 0.02 0.00 6 1 0.00 0.02 0.00 0.10 -0.25 0.05 0.02 -0.02 0.00 7 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 8 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 9 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 10 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 11 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 12 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 13 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 14 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 17 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 18 1 0.02 0.00 0.03 0.00 0.21 0.00 -0.02 0.00 -0.03 19 1 0.57 -0.06 0.04 0.52 0.13 -0.05 -0.42 -0.14 0.08 20 1 0.57 0.06 0.04 -0.52 0.13 0.05 -0.42 0.14 0.08 21 1 0.00 0.00 0.00 0.00 0.18 0.00 -0.01 0.00 0.00 22 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 23 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.6039 1457.5409 1523.1881 Red. masses -- 1.5006 1.2769 1.0745 Frc consts -- 1.7593 1.5982 1.4688 IR Inten -- 0.5799 9.1975 1.1282 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 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 5 1 0.20 0.43 0.11 0.01 0.02 0.00 0.01 0.01 0.00 6 1 -0.20 0.43 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 7 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 8 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 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 0.01 -0.32 -0.24 -0.28 12 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 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 0.00 -0.29 -0.27 0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 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 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 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 0.34 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 20 1 -0.34 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9415 1589.9769 1688.5632 Red. masses -- 1.0980 1.0941 5.7200 Frc consts -- 1.5361 1.6296 9.6091 IR Inten -- 6.4714 4.8657 1.0680 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 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 9 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 10 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 11 1 -0.32 -0.24 -0.27 0.05 0.04 0.05 0.04 0.00 0.05 12 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 13 1 -0.32 0.24 -0.27 0.05 -0.04 0.05 0.04 0.00 0.05 14 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 15 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 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 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 18 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 21 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2985.0242 3066.5252 3070.7015 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6159 5.8768 6.0892 IR Inten -- 101.5016 16.4542 88.7755 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 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.40 0.16 0.19 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.03 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.03 0.01 -0.02 14 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 -0.01 0.00 -0.01 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 19 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.05 0.11 20 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 21 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3074.0169 3076.2185 3087.5849 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0535 5.9241 6.1051 IR Inten -- 1.7336 34.1043 74.8243 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 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 8 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 9 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.01 10 1 -0.05 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 11 1 0.06 -0.02 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 12 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 13 1 -0.06 -0.02 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 14 1 0.05 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 0.04 19 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.23 0.57 20 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3096.0578 3099.6709 3100.6316 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1332 6.2644 6.1613 IR Inten -- 81.4051 0.1128 5.9618 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 6 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 7 1 0.02 0.68 0.01 0.00 -0.02 0.00 0.02 0.60 0.01 8 1 -0.02 0.68 -0.01 0.00 -0.02 0.00 0.02 -0.60 0.01 9 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 10 1 0.07 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 11 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 0.09 -0.04 -0.06 12 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 13 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 0.09 0.04 -0.06 14 1 -0.07 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 19 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 20 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0723 3183.0883 3205.3726 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3382 6.4809 6.6689 IR Inten -- 41.3402 8.3923 31.6126 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 0.22 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 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.356501528.215111667.65321 X 0.99994 0.00000 0.01114 Y 0.00000 1.00000 0.00000 Z -0.01114 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) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01118 1.18095 1.08220 Zero-point vibrational energy 525851.3 (Joules/Mol) 125.68147 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.57 230.51 340.16 359.82 503.45 (Kelvin) 527.91 571.61 703.76 840.83 893.59 919.09 1031.66 1069.95 1141.69 1146.97 1198.05 1201.58 1252.11 1370.07 1385.26 1387.21 1420.53 1438.14 1474.88 1481.64 1513.76 1534.52 1571.61 1607.79 1637.08 1661.72 1682.36 1713.58 1738.38 1753.97 1825.29 1854.77 1875.13 1907.97 1925.20 1939.70 1975.06 1985.05 2006.41 2010.35 2029.54 2097.07 2191.53 2217.07 2287.62 2429.46 4294.78 4412.04 4418.05 4422.82 4425.99 4442.34 4454.53 4459.73 4461.11 4487.64 4579.75 4611.81 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208331 Thermal correction to Enthalpy= 0.209275 Thermal correction to Gibbs Free Energy= 0.167567 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376550 Sum of electronic and thermal Enthalpies= -500.375605 Sum of electronic and thermal Free Energies= -500.417313 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.730 33.761 87.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.952 27.799 17.597 Vibration 1 0.606 1.942 3.277 Vibration 2 0.622 1.891 2.547 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 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 0.840412D-77 -77.075508 -177.472915 Total V=0 0.112083D+16 15.049541 34.652850 Vib (Bot) 0.210591D-90 -90.676561 -208.790498 Vib (Bot) 1 0.187032D+01 0.271915 0.626108 Vib (Bot) 2 0.126175D+01 0.100974 0.232501 Vib (Bot) 3 0.830709D+00 -0.080551 -0.185476 Vib (Bot) 4 0.780382D+00 -0.107693 -0.247972 Vib (Bot) 5 0.527300D+00 -0.277942 -0.639986 Vib (Bot) 6 0.497226D+00 -0.303446 -0.698710 Vib (Bot) 7 0.449521D+00 -0.347250 -0.799572 Vib (Bot) 8 0.339230D+00 -0.469505 -1.081076 Vib (Bot) 9 0.259596D+00 -0.585701 -1.348627 Vib (V=0) 0.280859D+02 1.448488 3.335267 Vib (V=0) 1 0.243600D+01 0.386677 0.890356 Vib (V=0) 2 0.185721D+01 0.268861 0.619075 Vib (V=0) 3 0.146958D+01 0.167192 0.384974 Vib (V=0) 4 0.142682D+01 0.154369 0.355448 Vib (V=0) 5 0.122667D+01 0.088727 0.204301 Vib (V=0) 6 0.120515D+01 0.081040 0.186603 Vib (V=0) 7 0.117236D+01 0.069061 0.159020 Vib (V=0) 8 0.110422D+01 0.043054 0.099136 Vib (V=0) 9 0.106337D+01 0.026686 0.061447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541345D+06 5.733474 13.201812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011613 -0.000006998 -0.000011461 2 6 -0.000011585 0.000007008 -0.000011458 3 6 0.000027946 -0.000004226 0.000025783 4 6 0.000028077 0.000004186 0.000025703 5 1 0.000002868 0.000002352 0.000002973 6 1 0.000002868 -0.000002348 0.000002966 7 1 -0.000001481 -0.000002791 -0.000005233 8 1 -0.000001506 0.000002796 -0.000005227 9 6 -0.000005991 0.000033634 -0.000014423 10 1 0.000002035 -0.000006950 0.000002485 11 1 -0.000001796 -0.000005404 0.000001551 12 6 -0.000005968 -0.000033629 -0.000014512 13 1 -0.000001786 0.000005408 0.000001567 14 1 0.000002053 0.000006938 0.000002495 15 6 -0.000040932 0.000000045 -0.000048821 16 6 -0.000034642 0.000033591 -0.000018784 17 6 -0.000034794 -0.000033521 -0.000018785 18 1 0.000021105 -0.000000019 0.000014599 19 1 -0.000001254 -0.000001613 -0.000002717 20 1 -0.000001234 0.000001617 -0.000002720 21 1 0.000009242 -0.000000036 0.000026746 22 8 0.000029197 0.000026988 0.000023667 23 8 0.000029193 -0.000027027 0.000023606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048821 RMS 0.000017779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028909 RMS 0.000006814 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 --- 0.00337 0.00352 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03851 0.04035 0.04109 0.04338 0.04516 Eigenvalues --- 0.04586 0.04916 0.05683 0.06115 0.06570 Eigenvalues --- 0.06856 0.06869 0.07967 0.08250 0.08575 Eigenvalues --- 0.08621 0.08872 0.09556 0.09871 0.10195 Eigenvalues --- 0.10737 0.11119 0.11245 0.11535 0.12613 Eigenvalues --- 0.17426 0.18009 0.19614 0.19851 0.22185 Eigenvalues --- 0.23007 0.23862 0.24780 0.25533 0.26833 Eigenvalues --- 0.27087 0.29644 0.30017 0.31800 0.32117 Eigenvalues --- 0.33359 0.33492 0.33692 0.33893 0.33940 Eigenvalues --- 0.34039 0.34183 0.34442 0.35102 0.35943 Eigenvalues --- 0.36038 0.39411 0.53341 Angle between quadratic step and forces= 60.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010384 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R2 2.86191 0.00001 0.00000 0.00009 0.00009 2.86200 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.86191 0.00001 0.00000 0.00009 0.00009 2.86200 R5 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R6 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R7 2.93695 -0.00001 0.00000 -0.00008 -0.00008 2.93687 R8 2.93150 -0.00001 0.00000 -0.00004 -0.00004 2.93146 R9 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R10 2.93695 -0.00001 0.00000 -0.00008 -0.00008 2.93687 R11 2.93150 -0.00001 0.00000 -0.00004 -0.00004 2.93146 R12 2.06893 0.00000 0.00000 0.00000 0.00000 2.06892 R13 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R14 2.93740 0.00001 0.00000 0.00012 0.00012 2.93752 R15 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06892 R17 2.07256 0.00002 0.00000 0.00006 0.00006 2.07263 R18 2.08335 0.00002 0.00000 0.00010 0.00010 2.08345 R19 2.66947 -0.00002 0.00000 -0.00011 -0.00011 2.66936 R20 2.66947 -0.00002 0.00000 -0.00011 -0.00011 2.66936 R21 2.93836 -0.00003 0.00000 -0.00013 -0.00013 2.93822 R22 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R23 2.69841 0.00003 0.00000 0.00012 0.00012 2.69854 R24 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R25 2.69841 0.00003 0.00000 0.00012 0.00012 2.69854 A1 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A2 2.16220 0.00001 0.00000 0.00005 0.00005 2.16225 A3 2.12405 0.00000 0.00000 -0.00004 -0.00004 2.12401 A4 1.99683 0.00000 0.00000 0.00000 0.00000 1.99683 A5 2.16220 0.00001 0.00000 0.00005 0.00005 2.16225 A6 2.12405 0.00000 0.00000 -0.00004 -0.00004 2.12401 A7 1.96775 0.00000 0.00000 -0.00005 -0.00005 1.96770 A8 1.88611 0.00000 0.00000 -0.00004 -0.00004 1.88607 A9 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A10 1.93265 0.00000 0.00000 0.00008 0.00008 1.93273 A11 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A12 1.89988 0.00000 0.00000 0.00006 0.00006 1.89995 A13 1.96775 0.00000 0.00000 -0.00005 -0.00005 1.96770 A14 1.88611 0.00000 0.00000 -0.00004 -0.00004 1.88607 A15 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A16 1.93265 0.00000 0.00000 0.00007 0.00007 1.93273 A17 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A18 1.89988 0.00000 0.00000 0.00007 0.00007 1.89995 A19 1.90243 0.00000 0.00000 0.00008 0.00008 1.90250 A20 1.90203 0.00000 0.00000 0.00005 0.00005 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86643 0.00000 0.00000 0.00003 0.00003 1.86646 A23 1.94465 -0.00001 0.00000 -0.00009 -0.00009 1.94456 A24 1.93636 0.00000 0.00000 -0.00006 -0.00006 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90203 0.00000 0.00000 0.00005 0.00005 1.90208 A27 1.90243 0.00000 0.00000 0.00008 0.00008 1.90250 A28 1.93636 0.00000 0.00000 -0.00006 -0.00006 1.93630 A29 1.94465 -0.00001 0.00000 -0.00009 -0.00009 1.94456 A30 1.86643 0.00000 0.00000 0.00003 0.00003 1.86646 A31 1.90979 -0.00002 0.00000 -0.00021 -0.00021 1.90958 A32 1.90335 0.00001 0.00000 0.00006 0.00006 1.90341 A33 1.90335 0.00001 0.00000 0.00006 0.00006 1.90341 A34 1.92832 0.00001 0.00000 0.00006 0.00006 1.92838 A35 1.92832 0.00001 0.00000 0.00006 0.00006 1.92838 A36 1.89030 -0.00001 0.00000 -0.00003 -0.00003 1.89027 A37 1.91138 0.00001 0.00000 0.00004 0.00004 1.91142 A38 1.91029 0.00000 0.00000 0.00001 0.00001 1.91030 A39 1.98830 0.00000 0.00000 -0.00004 -0.00004 1.98825 A40 1.95298 0.00000 0.00000 0.00005 0.00005 1.95302 A41 1.83116 -0.00001 0.00000 -0.00003 -0.00003 1.83113 A42 1.86935 0.00001 0.00000 -0.00003 -0.00003 1.86932 A43 1.91138 0.00001 0.00000 0.00004 0.00004 1.91142 A44 1.91029 0.00000 0.00000 0.00001 0.00001 1.91030 A45 1.98830 0.00000 0.00000 -0.00004 -0.00004 1.98825 A46 1.95298 0.00000 0.00000 0.00005 0.00005 1.95302 A47 1.83116 -0.00001 0.00000 -0.00003 -0.00003 1.83113 A48 1.86935 0.00001 0.00000 -0.00003 -0.00003 1.86932 A49 1.90403 0.00001 0.00000 -0.00002 -0.00002 1.90401 A50 1.90403 0.00001 0.00000 -0.00002 -0.00002 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12637 0.00000 0.00000 -0.00008 -0.00008 3.12629 D3 -3.12637 0.00000 0.00000 0.00008 0.00008 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13312 0.00000 0.00000 -0.00007 -0.00007 3.13305 D6 -1.00823 0.00000 0.00000 -0.00004 -0.00004 -1.00827 D7 1.02929 0.00000 0.00000 -0.00001 -0.00001 1.02928 D8 -0.02332 0.00000 0.00000 -0.00015 -0.00015 -0.02348 D9 2.11851 0.00000 0.00000 -0.00012 -0.00012 2.11840 D10 -2.12716 0.00000 0.00000 -0.00009 -0.00009 -2.12724 D11 -3.13312 0.00000 0.00000 0.00007 0.00007 -3.13305 D12 1.00823 0.00000 0.00000 0.00004 0.00004 1.00827 D13 -1.02929 0.00000 0.00000 0.00001 0.00001 -1.02928 D14 0.02332 0.00000 0.00000 0.00015 0.00015 0.02348 D15 -2.11851 0.00000 0.00000 0.00012 0.00012 -2.11840 D16 2.12716 0.00000 0.00000 0.00009 0.00009 2.12724 D17 -0.95632 0.00000 0.00000 -0.00004 -0.00004 -0.95636 D18 1.16446 0.00000 0.00000 -0.00008 -0.00008 1.16438 D19 -3.08757 0.00000 0.00000 0.00003 0.00003 -3.08754 D20 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D21 -0.99865 0.00000 0.00000 -0.00005 -0.00005 -0.99870 D22 1.03250 0.00000 0.00000 0.00006 0.00006 1.03256 D23 1.05265 -0.00001 0.00000 -0.00008 -0.00008 1.05257 D24 -3.10975 -0.00001 0.00000 -0.00013 -0.00013 -3.10988 D25 -1.07859 0.00000 0.00000 -0.00002 -0.00002 -1.07861 D26 0.97533 0.00000 0.00000 0.00001 0.00001 0.97534 D27 -1.17159 0.00000 0.00000 -0.00008 -0.00008 -1.17167 D28 3.01961 0.00000 0.00000 -0.00002 -0.00002 3.01958 D29 3.11055 0.00000 0.00000 -0.00007 -0.00007 3.11048 D30 0.96363 0.00000 0.00000 -0.00017 -0.00017 0.96346 D31 -1.12835 -0.00001 0.00000 -0.00011 -0.00011 -1.12847 D32 -1.05295 0.00000 0.00000 0.00006 0.00006 -1.05290 D33 3.08331 0.00000 0.00000 -0.00004 -0.00004 3.08327 D34 0.99132 0.00000 0.00000 0.00002 0.00002 0.99134 D35 3.08757 0.00000 0.00000 -0.00003 -0.00003 3.08754 D36 -1.16447 0.00000 0.00000 0.00009 0.00009 -1.16438 D37 0.95632 0.00000 0.00000 0.00004 0.00004 0.95636 D38 -1.03250 0.00000 0.00000 -0.00006 -0.00006 -1.03256 D39 0.99865 0.00000 0.00000 0.00005 0.00005 0.99870 D40 3.11944 0.00000 0.00000 0.00000 0.00000 3.11944 D41 1.07859 0.00000 0.00000 0.00002 0.00002 1.07861 D42 3.10975 0.00001 0.00000 0.00013 0.00013 3.10988 D43 -1.05265 0.00001 0.00000 0.00008 0.00008 -1.05257 D44 -0.97533 0.00000 0.00000 -0.00001 -0.00001 -0.97534 D45 1.17159 0.00000 0.00000 0.00008 0.00008 1.17167 D46 -3.01961 0.00000 0.00000 0.00002 0.00002 -3.01958 D47 -3.11055 0.00000 0.00000 0.00007 0.00007 -3.11048 D48 -0.96363 0.00000 0.00000 0.00017 0.00017 -0.96346 D49 1.12835 0.00001 0.00000 0.00011 0.00011 1.12847 D50 1.05295 0.00000 0.00000 -0.00006 -0.00006 1.05290 D51 -3.08331 0.00000 0.00000 0.00004 0.00004 -3.08327 D52 -0.99132 0.00000 0.00000 -0.00002 -0.00002 -0.99134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09996 0.00000 0.00000 -0.00002 -0.00002 -2.09998 D55 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D56 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D57 2.07746 0.00000 0.00000 -0.00006 -0.00006 2.07740 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09996 0.00000 0.00000 0.00002 0.00002 2.09998 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07746 0.00000 0.00000 0.00006 0.00006 -2.07740 D62 -2.40464 -0.00001 0.00000 -0.00040 -0.00040 -2.40504 D63 1.77884 0.00000 0.00000 -0.00022 -0.00022 1.77862 D64 -0.33540 0.00000 0.00000 -0.00031 -0.00031 -0.33571 D65 2.40464 0.00001 0.00000 0.00040 0.00040 2.40504 D66 -1.77884 0.00000 0.00000 0.00022 0.00022 -1.77862 D67 0.33540 0.00000 0.00000 0.00031 0.00031 0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12142 0.00000 0.00000 -0.00007 -0.00007 -2.12149 D70 2.14077 0.00000 0.00000 -0.00005 -0.00005 2.14072 D71 2.12142 0.00000 0.00000 0.00007 0.00007 2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02100 0.00000 0.00000 0.00002 0.00002 -2.02097 D74 -2.14077 0.00000 0.00000 0.00005 0.00005 -2.14072 D75 2.02100 0.00000 0.00000 -0.00002 -0.00002 2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88936 0.00000 0.00000 0.00018 0.00018 -1.88918 D78 0.20082 0.00000 0.00000 0.00018 0.00018 0.20101 D79 2.27890 0.00000 0.00000 0.00021 0.00021 2.27911 D80 1.88936 0.00000 0.00000 -0.00018 -0.00018 1.88918 D81 -0.20082 0.00000 0.00000 -0.00018 -0.00018 -0.20101 D82 -2.27890 0.00000 0.00000 -0.00021 -0.00021 -2.27911 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.557159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5542 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5513 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5542 -DE/DX = 0.0 ! ! R11 R(4,17) 1.5513 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5544 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1025 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4126 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4126 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5549 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0943 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4279 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0943 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4099 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8849 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4099 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8849 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6993 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7436 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.066 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3501 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.733 -DE/DX = 0.0 ! ! A11 A(7,3,16) 109.9289 -DE/DX = 0.0 ! ! A12 A(12,3,16) 108.8553 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7436 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.066 -DE/DX = 0.0 ! ! A15 A(1,4,17) 106.3501 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.733 -DE/DX = 0.0 ! ! A17 A(8,4,17) 109.9289 -DE/DX = 0.0 ! ! A18 A(9,4,17) 108.8552 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.001 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9781 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4863 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9385 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4202 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9452 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4863 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.978 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.001 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9452 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4202 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9385 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.423 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.0541 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.0541 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4846 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4846 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3062 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5142 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4514 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.9211 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.8973 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9177 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.1058 -DE/DX = 0.0 ! ! A43 A(4,17,16) 109.5142 -DE/DX = 0.0 ! ! A44 A(4,17,20) 109.4514 -DE/DX = 0.0 ! ! A45 A(4,17,23) 113.9211 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.8973 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9177 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.1058 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.0927 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.0927 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.1279 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.1279 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5145 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7672 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 58.9738 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3363 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3819 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -121.877 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5146 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7672 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9739 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3363 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3819 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 121.877 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7933 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.7189 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.9047 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7308 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2186 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.1579 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 60.3124 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -178.1754 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -61.7989 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8823 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.1274 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0108 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.2216 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 55.2119 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -64.6499 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -60.3297 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 176.6605 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 56.7987 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.9046 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.7189 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7933 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.1579 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.2185 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7307 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 61.7989 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 178.1753 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -60.3125 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -55.8823 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 67.1274 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.0108 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.2216 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -55.2119 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 64.6499 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 60.3298 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -176.6605 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -56.7987 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.319 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.6512 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.6511 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0299 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0001 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.3191 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0001 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0298 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -137.7757 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 101.9201 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -19.2168 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 137.7757 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -101.9201 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 19.2168 -DE/DX = 0.0 ! ! D68 D(3,16,17,4) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.5484 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 122.657 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) 121.5484 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -115.7946 -DE/DX = 0.0 ! ! D74 D(22,16,17,4) -122.657 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 115.7947 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -108.2523 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 11.5064 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 130.5715 -DE/DX = 0.0 ! ! D80 D(4,17,23,15) 108.2523 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -11.5064 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -130.5715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C9H12O2|MPG15|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||prod_opt_b3lyp||0,1|C,-0.5345417517,0.2254345173,0.01244421 87|C,-0.5347280775,-1.1141193075,0.0118623662|C,0.6800583631,-1.740439 7127,0.6642423141|C,0.6804187575,0.850849984,0.6653678159|H,-1.3357222 901,0.8316982719,-0.4021575666|H,-1.3360771759,-1.7197998331,-0.403265 7615|H,0.6559396898,-2.8339823178,0.641188057|H,0.6566046941,1.9444188 733,0.6432633287|C,0.7623844059,0.3317607422,2.1279902738|H,1.66696812 57,0.7312670297,2.5978535468|H,-0.0896874736,0.7229048653,2.6927884847 |C,0.7621675677,-1.2226438897,2.1273152454|H,-0.0900140652,-1.61404073 72,2.6917726821|H,1.6666392917,-1.6228104364,2.5968320893|C,3.76437885 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CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 9 minutes 40.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:08:27 2018.