Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9268. 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 13-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PR ODUCT_ENDO_OPT_B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60071 0.67098 1.46959 C -0.72399 1.3024 0.09864 C -0.7239 -1.30233 0.09917 C -0.60082 -0.67037 1.46987 C 0.42778 0.77926 -0.80263 H 0.40515 1.23351 -1.81084 C 0.42778 -0.77944 -0.80244 H 0.40474 -1.23397 -1.81055 H -0.7069 -2.4084 0.14503 H -0.7071 2.40849 0.14412 C -2.04028 -0.77342 -0.53629 H -2.15664 -1.1659 -1.56024 H -2.90161 -1.15582 0.03965 C -2.04026 0.77311 -0.53676 H -2.15624 1.16491 -1.56103 H -2.90177 1.15592 0.03861 H -0.52326 -1.30911 2.33501 H -0.52266 1.31008 2.33442 O 1.7227 1.15202 -0.28327 O 1.72285 -1.15207 -0.28348 C 2.32552 -0.00005 0.33547 H 3.38852 0. 0.05972 H 2.10663 -0.00009 1.41244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,18) 1.0782 estimate D2E/DX2 ! ! R4 R(2,5) 1.5532 estimate D2E/DX2 ! ! R5 R(2,10) 1.1072 estimate D2E/DX2 ! ! R6 R(2,14) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,7) 1.5533 estimate D2E/DX2 ! ! R9 R(3,9) 1.1072 estimate D2E/DX2 ! ! R10 R(3,11) 1.5545 estimate D2E/DX2 ! ! R11 R(4,17) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.106 estimate D2E/DX2 ! ! R13 R(5,7) 1.5587 estimate D2E/DX2 ! ! R14 R(5,19) 1.4441 estimate D2E/DX2 ! ! R15 R(7,8) 1.1061 estimate D2E/DX2 ! ! R16 R(7,20) 1.4441 estimate D2E/DX2 ! ! R17 R(11,12) 1.1027 estimate D2E/DX2 ! ! R18 R(11,13) 1.1045 estimate D2E/DX2 ! ! R19 R(11,14) 1.5465 estimate D2E/DX2 ! ! R20 R(14,15) 1.1028 estimate D2E/DX2 ! ! R21 R(14,16) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6534 estimate D2E/DX2 ! ! A2 A(2,1,18) 119.0052 estimate D2E/DX2 ! ! A3 A(4,1,18) 126.3414 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.935 estimate D2E/DX2 ! ! A5 A(1,2,10) 112.2174 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.2774 estimate D2E/DX2 ! ! A7 A(5,2,10) 110.4266 estimate D2E/DX2 ! ! A8 A(5,2,14) 106.0233 estimate D2E/DX2 ! ! A9 A(10,2,14) 111.7076 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.9438 estimate D2E/DX2 ! ! A11 A(4,3,9) 112.2194 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.2681 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.4244 estimate D2E/DX2 ! ! A14 A(7,3,11) 106.0249 estimate D2E/DX2 ! ! A15 A(9,3,11) 111.7068 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6533 estimate D2E/DX2 ! ! A17 A(1,4,17) 126.3401 estimate D2E/DX2 ! ! A18 A(3,4,17) 119.0066 estimate D2E/DX2 ! ! A19 A(2,5,6) 112.0506 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.678 estimate D2E/DX2 ! ! A21 A(2,5,19) 111.6721 estimate D2E/DX2 ! ! A22 A(6,5,7) 114.2559 estimate D2E/DX2 ! ! A23 A(6,5,19) 103.8959 estimate D2E/DX2 ! ! A24 A(7,5,19) 104.9564 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.6768 estimate D2E/DX2 ! ! A26 A(3,7,8) 112.0403 estimate D2E/DX2 ! ! A27 A(3,7,20) 111.683 estimate D2E/DX2 ! ! A28 A(5,7,8) 114.2573 estimate D2E/DX2 ! ! A29 A(5,7,20) 104.9563 estimate D2E/DX2 ! ! A30 A(8,7,20) 103.8967 estimate D2E/DX2 ! ! A31 A(3,11,12) 110.3553 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.2348 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8988 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1819 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.8319 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2674 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.9 estimate D2E/DX2 ! ! A38 A(2,14,15) 110.3495 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.2409 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8284 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2697 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1817 estimate D2E/DX2 ! ! A43 A(5,19,21) 108.8685 estimate D2E/DX2 ! ! A44 A(7,20,21) 108.8671 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2709 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2953 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7385 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2913 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7449 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0311 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -56.6995 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.2938 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.6506 estimate D2E/DX2 ! ! D4 D(18,1,2,5) 123.2894 estimate D2E/DX2 ! ! D5 D(18,1,2,10) 0.6952 estimate D2E/DX2 ! ! D6 D(18,1,2,14) -122.3605 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0127 estimate D2E/DX2 ! ! D8 D(2,1,4,17) -179.9859 estimate D2E/DX2 ! ! D9 D(18,1,4,3) -179.9753 estimate D2E/DX2 ! ! D10 D(18,1,4,17) 0.0261 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -178.2302 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 53.7757 estimate D2E/DX2 ! ! D13 D(1,2,5,19) -62.1402 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -54.5649 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 177.441 estimate D2E/DX2 ! ! D16 D(10,2,5,19) 61.5251 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 66.6063 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -61.3878 estimate D2E/DX2 ! ! D19 D(14,2,5,19) -177.3037 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.7407 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.26 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.3629 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 61.5477 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -60.9717 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -177.3487 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.1103 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.3703 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -57.0067 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 56.6773 estimate D2E/DX2 ! ! D30 D(7,3,4,17) -123.324 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.2762 estimate D2E/DX2 ! ! D32 D(9,3,4,17) -0.7251 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.6743 estimate D2E/DX2 ! ! D34 D(11,3,4,17) 122.3244 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -53.7593 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 178.2538 estimate D2E/DX2 ! ! D37 D(4,3,7,20) 62.1622 estimate D2E/DX2 ! ! D38 D(9,3,7,5) -177.4316 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 54.5814 estimate D2E/DX2 ! ! D40 D(9,3,7,20) -61.5101 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 61.3985 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -66.5885 estimate D2E/DX2 ! ! D43 D(11,3,7,20) 177.32 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.2893 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.3336 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7625 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 60.9944 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 177.3715 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -61.5324 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.3453 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 57.0317 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.1278 estimate D2E/DX2 ! ! D53 D(2,5,7,3) -0.0089 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 126.7368 estimate D2E/DX2 ! ! D55 D(2,5,7,20) -120.1193 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -126.7683 estimate D2E/DX2 ! ! D57 D(6,5,7,8) -0.0226 estimate D2E/DX2 ! ! D58 D(6,5,7,20) 113.1213 estimate D2E/DX2 ! ! D59 D(19,5,7,3) 120.0894 estimate D2E/DX2 ! ! D60 D(19,5,7,8) -113.165 estimate D2E/DX2 ! ! D61 D(19,5,7,20) -0.0211 estimate D2E/DX2 ! ! D62 D(2,5,19,21) 103.8928 estimate D2E/DX2 ! ! D63 D(6,5,19,21) -135.1449 estimate D2E/DX2 ! ! D64 D(7,5,19,21) -14.8715 estimate D2E/DX2 ! ! D65 D(3,7,20,21) -103.8621 estimate D2E/DX2 ! ! D66 D(5,7,20,21) 14.9064 estimate D2E/DX2 ! ! D67 D(8,7,20,21) 135.1817 estimate D2E/DX2 ! ! D68 D(3,11,14,2) -0.0118 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 122.2238 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.4954 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -122.2563 estimate D2E/DX2 ! ! D72 D(12,11,14,15) -0.0207 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.2601 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.462 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.3024 estimate D2E/DX2 ! ! D76 D(13,11,14,16) -0.0216 estimate D2E/DX2 ! ! D77 D(5,19,21,20) 24.4358 estimate D2E/DX2 ! ! D78 D(5,19,21,22) 138.9661 estimate D2E/DX2 ! ! D79 D(5,19,21,23) -94.1598 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -24.4504 estimate D2E/DX2 ! ! D81 D(7,20,21,22) -138.9834 estimate D2E/DX2 ! ! D82 D(7,20,21,23) 94.1409 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 -0.600711 0.670980 1.469588 2 6 0 -0.723991 1.302402 0.098644 3 6 0 -0.723900 -1.302333 0.099167 4 6 0 -0.600821 -0.670374 1.469865 5 6 0 0.427784 0.779258 -0.802631 6 1 0 0.405154 1.233514 -1.810837 7 6 0 0.427777 -0.779436 -0.802442 8 1 0 0.404744 -1.233973 -1.810546 9 1 0 -0.706896 -2.408404 0.145033 10 1 0 -0.707104 2.408492 0.144120 11 6 0 -2.040281 -0.773424 -0.536291 12 1 0 -2.156644 -1.165902 -1.560240 13 1 0 -2.901612 -1.155821 0.039649 14 6 0 -2.040258 0.773109 -0.536762 15 1 0 -2.156244 1.164908 -1.561028 16 1 0 -2.901772 1.155920 0.038605 17 1 0 -0.523263 -1.309107 2.335012 18 1 0 -0.522655 1.310077 2.334422 19 8 0 1.722701 1.152021 -0.283269 20 8 0 1.722850 -1.152072 -0.283478 21 6 0 2.325522 -0.000049 0.335467 22 1 0 3.388515 -0.000002 0.059718 23 1 0 2.106632 -0.000090 1.412437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514391 0.000000 3 C 2.405659 2.604735 0.000000 4 C 1.341354 2.405673 1.514376 0.000000 5 C 2.496499 1.553242 2.544138 2.885082 0.000000 6 H 3.476981 2.219421 3.369480 3.924255 1.106047 7 C 2.885067 2.544126 1.553280 2.496655 1.558694 8 H 3.924164 3.369310 2.219350 3.477054 2.251560 9 H 3.353853 3.711135 1.107152 2.187963 3.513795 10 H 2.187952 1.107153 3.711135 3.353850 2.199707 11 C 2.860457 2.538664 1.554481 2.471301 2.927986 12 H 3.869744 3.301048 2.196588 3.442044 3.322181 13 H 3.267426 3.284566 2.183446 2.752238 3.941934 14 C 2.471470 1.554494 2.538634 2.860450 2.482329 15 H 3.442133 2.196535 3.300778 3.869614 2.720495 16 H 2.752773 2.183527 3.284783 3.267756 3.454779 17 H 2.162337 3.444069 2.244839 1.078181 3.887231 18 H 1.078182 2.244838 3.444060 2.162349 3.320573 19 O 2.949941 2.480882 3.486541 3.434146 1.444126 20 O 3.434486 3.486759 2.481044 2.950541 2.382593 21 C 3.209260 3.324454 3.324268 3.209311 2.346060 22 H 4.283909 4.313986 4.313882 4.284007 3.180695 23 H 2.789858 3.381562 3.381187 2.789781 2.886597 6 7 8 9 10 6 H 0.000000 7 C 2.251519 0.000000 8 H 2.467487 1.106078 0.000000 9 H 4.280847 2.199711 2.537582 0.000000 10 H 2.537626 3.513804 4.280710 4.816896 0.000000 11 C 3.410633 2.482374 2.795349 2.217043 3.516377 12 H 3.518921 2.720817 2.574489 2.559988 4.216907 13 H 4.479723 3.454796 3.789633 2.529199 4.187016 14 C 2.795582 2.927828 3.410123 3.516351 2.217065 15 H 2.574465 3.321610 3.517890 4.216611 2.560085 16 H 3.789751 3.941936 4.479285 4.187268 2.529158 17 H 4.951257 3.320941 4.248823 2.457271 4.319068 18 H 4.248513 3.887068 4.951062 4.319082 2.457226 19 O 2.018919 2.382624 3.124508 4.331629 2.768634 20 O 3.124127 1.444090 2.018922 2.768692 4.331874 21 C 3.133067 2.346000 3.133262 3.877112 3.877435 22 H 3.731083 3.180693 3.731415 4.751849 4.752059 23 H 3.847896 2.886455 3.847923 3.914362 3.914972 11 12 13 14 15 11 C 0.000000 12 H 1.102747 0.000000 13 H 1.104457 1.764858 0.000000 14 C 1.546533 2.195636 2.189738 0.000000 15 H 2.195601 2.330810 2.916080 1.102760 0.000000 16 H 2.189758 2.915884 2.311741 1.104445 1.764857 17 H 3.291304 4.226278 3.308887 3.857977 4.895560 18 H 3.858129 4.895792 4.123842 3.291679 4.226608 19 O 4.234547 4.696034 5.178289 3.790474 4.083999 20 O 3.790573 4.084212 4.635739 4.234555 4.695519 21 C 4.518662 5.004271 5.361553 4.518694 5.004003 22 H 5.515907 5.893418 6.395469 5.515892 5.893062 23 H 4.646770 5.326486 5.320035 4.646925 5.326427 16 17 18 19 20 16 H 0.000000 17 H 4.123972 0.000000 18 H 3.309794 2.619184 0.000000 19 O 4.635663 4.237558 3.452378 0.000000 20 O 5.178580 3.453429 4.237673 2.304093 0.000000 21 C 5.361809 3.718520 3.718113 1.439963 1.439953 22 H 6.395648 4.710916 4.710397 2.054199 2.054139 23 H 5.320515 3.079126 3.078919 2.085709 2.085780 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.098989 1.863618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600711 0.670980 1.469588 2 6 0 -0.723991 1.302402 0.098644 3 6 0 -0.723900 -1.302333 0.099167 4 6 0 -0.600821 -0.670374 1.469865 5 6 0 0.427784 0.779258 -0.802631 6 1 0 0.405154 1.233514 -1.810837 7 6 0 0.427777 -0.779436 -0.802442 8 1 0 0.404744 -1.233973 -1.810546 9 1 0 -0.706896 -2.408404 0.145033 10 1 0 -0.707104 2.408492 0.144120 11 6 0 -2.040281 -0.773424 -0.536291 12 1 0 -2.156644 -1.165902 -1.560240 13 1 0 -2.901612 -1.155821 0.039649 14 6 0 -2.040258 0.773109 -0.536762 15 1 0 -2.156244 1.164908 -1.561028 16 1 0 -2.901772 1.155920 0.038605 17 1 0 -0.523263 -1.309107 2.335012 18 1 0 -0.522655 1.310077 2.334422 19 8 0 1.722701 1.152021 -0.283269 20 8 0 1.722850 -1.152072 -0.283478 21 6 0 2.325522 -0.000049 0.335467 22 1 0 3.388515 -0.000002 0.059718 23 1 0 2.106632 -0.000090 1.412437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269695 1.1689659 1.0615550 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 673.3970043513 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= 8.89D-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) = -500.580885445 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -- -19.14338 -19.14336 -10.27059 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97497 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49655 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42451 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30648 -0.30442 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11844 0.12090 Alpha virt. eigenvalues -- 0.13806 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16432 0.18110 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22512 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28704 0.30580 0.34319 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50694 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58067 0.59862 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63635 0.64229 0.65561 Alpha virt. eigenvalues -- 0.68561 0.68664 0.70674 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80417 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85029 0.85277 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89105 0.90076 0.91517 0.93342 Alpha virt. eigenvalues -- 0.94734 0.95282 0.97227 0.98339 1.01662 Alpha virt. eigenvalues -- 1.06266 1.10888 1.11574 1.14435 1.17300 Alpha virt. eigenvalues -- 1.19064 1.21365 1.26271 1.28297 1.30352 Alpha virt. eigenvalues -- 1.39417 1.39421 1.47801 1.48992 1.50922 Alpha virt. eigenvalues -- 1.58534 1.62198 1.64344 1.68472 1.70449 Alpha virt. eigenvalues -- 1.70815 1.71070 1.74898 1.75295 1.76027 Alpha virt. eigenvalues -- 1.80417 1.82721 1.83029 1.86335 1.86746 Alpha virt. eigenvalues -- 1.92176 1.95435 1.96246 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02641 2.03327 2.05960 2.06123 2.10107 Alpha virt. eigenvalues -- 2.10347 2.13529 2.20950 2.21996 2.22743 Alpha virt. eigenvalues -- 2.24042 2.27070 2.29011 2.30058 2.36055 Alpha virt. eigenvalues -- 2.39370 2.40474 2.43588 2.43881 2.46791 Alpha virt. eigenvalues -- 2.47784 2.54223 2.59415 2.61432 2.65744 Alpha virt. eigenvalues -- 2.66301 2.69373 2.69575 2.70084 2.74812 Alpha virt. eigenvalues -- 2.77573 2.84215 2.86884 2.89208 2.92713 Alpha virt. eigenvalues -- 2.97417 3.13476 4.00057 4.17354 4.18047 Alpha virt. eigenvalues -- 4.26865 4.30018 4.42953 4.43199 4.56433 Alpha virt. eigenvalues -- 4.56628 4.71904 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947608 0.358594 -0.042519 0.660063 -0.026566 0.005472 2 C 0.358594 5.078264 0.006079 -0.042518 0.340603 -0.057020 3 C -0.042519 0.006079 5.078344 0.358589 -0.047080 0.002813 4 C 0.660063 -0.042518 0.358589 4.947643 -0.027343 0.000678 5 C -0.026566 0.340603 -0.047080 -0.027343 4.900739 0.365949 6 H 0.005472 -0.057020 0.002813 0.000678 0.365949 0.615753 7 C -0.027356 -0.047083 0.340588 -0.026539 0.324436 -0.032259 8 H 0.000678 0.002811 -0.057034 0.005470 -0.032252 -0.004911 9 H 0.005950 0.000119 0.369024 -0.036212 0.005011 -0.000145 10 H -0.036212 0.369025 0.000119 0.005950 -0.035639 -0.003873 11 C -0.031486 -0.043301 0.324289 -0.031794 -0.015258 0.000281 12 H 0.000989 0.001165 -0.035455 0.005334 0.001407 -0.000350 13 H 0.002185 0.001582 -0.025622 -0.004831 0.000212 0.000020 14 C -0.031768 0.324318 -0.043304 -0.031497 -0.036223 0.000325 15 H 0.005332 -0.035464 0.001161 0.000990 -0.004650 0.005101 16 H -0.004828 -0.025610 0.001586 0.002185 0.003855 -0.000217 17 H -0.046767 0.005174 -0.044146 0.369104 0.000099 0.000017 18 H 0.369107 -0.044143 0.005174 -0.046767 0.002319 -0.000168 19 O 0.005850 -0.050818 0.000024 -0.001083 0.239131 -0.042975 20 O -0.001082 0.000030 -0.050795 0.005841 -0.036127 0.002222 21 C -0.000452 -0.000437 -0.000444 -0.000448 -0.054748 0.006335 22 H 0.000436 -0.000393 -0.000392 0.000435 0.003500 0.000139 23 H 0.001986 0.002878 0.002880 0.001993 0.000775 -0.000474 7 8 9 10 11 12 1 C -0.027356 0.000678 0.005950 -0.036212 -0.031486 0.000989 2 C -0.047083 0.002811 0.000119 0.369025 -0.043301 0.001165 3 C 0.340588 -0.057034 0.369024 0.000119 0.324289 -0.035455 4 C -0.026539 0.005470 -0.036212 0.005950 -0.031794 0.005334 5 C 0.324436 -0.032252 0.005011 -0.035639 -0.015258 0.001407 6 H -0.032259 -0.004911 -0.000145 -0.003873 0.000281 -0.000350 7 C 4.900687 0.365957 -0.035649 0.005010 -0.036213 -0.004648 8 H 0.365957 0.615755 -0.003871 -0.000145 0.000326 0.005100 9 H -0.035649 -0.003871 0.605004 0.000002 -0.035476 -0.001912 10 H 0.005010 -0.000145 0.000002 0.605002 0.005142 -0.000145 11 C -0.036213 0.000326 -0.035476 0.005142 5.119596 0.360634 12 H -0.004648 0.005100 -0.001912 -0.000145 0.360634 0.608062 13 H 0.003855 -0.000217 -0.002446 -0.000131 0.365777 -0.037339 14 C -0.015260 0.000280 0.005143 -0.035484 0.350658 -0.033264 15 H 0.001408 -0.000351 -0.000145 -0.001909 -0.033266 -0.008948 16 H 0.000212 0.000020 -0.000131 -0.002447 -0.031501 0.004490 17 H 0.002319 -0.000168 -0.005898 -0.000128 0.003128 -0.000189 18 H 0.000099 0.000017 -0.000128 -0.005898 -0.000074 0.000019 19 O -0.036112 0.002223 -0.000059 0.000562 0.000216 0.000001 20 O 0.239156 -0.042973 0.000564 -0.000059 0.002983 0.000057 21 C -0.054741 0.006337 -0.000357 -0.000357 -0.000067 -0.000004 22 H 0.003505 0.000138 -0.000002 -0.000002 0.000013 0.000000 23 H 0.000765 -0.000474 0.000106 0.000105 -0.000109 -0.000003 13 14 15 16 17 18 1 C 0.002185 -0.031768 0.005332 -0.004828 -0.046767 0.369107 2 C 0.001582 0.324318 -0.035464 -0.025610 0.005174 -0.044143 3 C -0.025622 -0.043304 0.001161 0.001586 -0.044146 0.005174 4 C -0.004831 -0.031497 0.000990 0.002185 0.369104 -0.046767 5 C 0.000212 -0.036223 -0.004650 0.003855 0.000099 0.002319 6 H 0.000020 0.000325 0.005101 -0.000217 0.000017 -0.000168 7 C 0.003855 -0.015260 0.001408 0.000212 0.002319 0.000099 8 H -0.000217 0.000280 -0.000351 0.000020 -0.000168 0.000017 9 H -0.002446 0.005143 -0.000145 -0.000131 -0.005898 -0.000128 10 H -0.000131 -0.035484 -0.001909 -0.002447 -0.000128 -0.005898 11 C 0.365777 0.350658 -0.033266 -0.031501 0.003128 -0.000074 12 H -0.037339 -0.033264 -0.008948 0.004490 -0.000189 0.000019 13 H 0.590338 -0.031502 0.004491 -0.010914 0.000597 -0.000019 14 C -0.031502 5.119577 0.360640 0.365778 -0.000074 0.003128 15 H 0.004491 0.360640 0.608073 -0.037341 0.000019 -0.000189 16 H -0.010914 0.365778 -0.037341 0.590318 -0.000019 0.000595 17 H 0.000597 -0.000074 0.000019 -0.000019 0.589134 -0.006060 18 H -0.000019 0.003128 -0.000189 0.000595 -0.006060 0.589123 19 O 0.000001 0.002985 0.000057 -0.000063 -0.000030 0.000197 20 O -0.000063 0.000216 0.000001 0.000001 0.000197 -0.000030 21 C 0.000002 -0.000067 -0.000004 0.000002 -0.000157 -0.000157 22 H 0.000000 0.000013 0.000000 0.000000 -0.000003 -0.000003 23 H 0.000002 -0.000109 -0.000003 0.000002 0.000418 0.000418 19 20 21 22 23 1 C 0.005850 -0.001082 -0.000452 0.000436 0.001986 2 C -0.050818 0.000030 -0.000437 -0.000393 0.002878 3 C 0.000024 -0.050795 -0.000444 -0.000392 0.002880 4 C -0.001083 0.005841 -0.000448 0.000435 0.001993 5 C 0.239131 -0.036127 -0.054748 0.003500 0.000775 6 H -0.042975 0.002222 0.006335 0.000139 -0.000474 7 C -0.036112 0.239156 -0.054741 0.003505 0.000765 8 H 0.002223 -0.042973 0.006337 0.000138 -0.000474 9 H -0.000059 0.000564 -0.000357 -0.000002 0.000106 10 H 0.000562 -0.000059 -0.000357 -0.000002 0.000105 11 C 0.000216 0.002983 -0.000067 0.000013 -0.000109 12 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 13 H 0.000001 -0.000063 0.000002 0.000000 0.000002 14 C 0.002985 0.000216 -0.000067 0.000013 -0.000109 15 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 16 H -0.000063 0.000001 0.000002 0.000000 0.000002 17 H -0.000030 0.000197 -0.000157 -0.000003 0.000418 18 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 19 O 8.276419 -0.048564 0.254589 -0.033374 -0.049115 20 O -0.048564 8.276331 0.254599 -0.033378 -0.049097 21 C 0.254589 0.254599 4.665001 0.363692 0.353330 22 H -0.033374 -0.033378 0.363692 0.608180 -0.058027 23 H -0.049115 -0.049097 0.353330 -0.058027 0.656777 Mulliken charges: 1 1 C -0.115216 2 C -0.143855 3 C -0.143879 4 C -0.115242 5 C 0.127852 6 H 0.137291 7 C 0.127863 8 H 0.137285 9 H 0.131513 10 H 0.131513 11 C -0.274500 12 H 0.135001 13 H 0.144022 14 C -0.274509 15 H 0.134998 16 H 0.144027 17 H 0.133433 18 H 0.133440 19 O -0.520061 20 O -0.520029 21 C 0.208555 22 H 0.145523 23 H 0.134976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018223 2 C -0.012342 3 C -0.012366 4 C 0.018191 5 C 0.265143 7 C 0.265148 11 C 0.004523 14 C 0.004516 19 O -0.520061 20 O -0.520029 21 C 0.489054 Electronic spatial extent (au): = 1341.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7076 Y= -0.0002 Z= 0.1978 Tot= 1.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1531 YY= -66.7135 ZZ= -61.9963 XY= 0.0006 XZ= 2.0730 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1988 YY= -1.7592 ZZ= 2.9580 XY= 0.0006 XZ= 2.0730 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7876 YYY= 0.0019 ZZZ= -1.9854 XYY= -6.9870 XXY= 0.0007 XXZ= 3.6064 XZZ= 5.4062 YZZ= -0.0010 YYZ= 1.8676 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8127 YYYY= -449.8656 ZZZZ= -349.8754 XXXY= -0.0009 XXXZ= 5.3596 YYYX= -0.0017 YYYZ= 0.0043 ZZZX= -2.1495 ZZZY= -0.0011 XXYY= -251.4220 XXZZ= -221.3329 YYZZ= -127.8346 XXYZ= -0.0035 YYXZ= -1.2566 ZZXY= 0.0072 N-N= 6.733970043513D+02 E-N=-2.512012627719D+03 KE= 4.958020041641D+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 0.000452448 -0.002993973 -0.006793386 2 6 -0.001125465 0.001554297 -0.004331733 3 6 -0.001135508 -0.001561808 -0.004331819 4 6 0.000474920 0.002997296 -0.006788797 5 6 0.013481301 0.006325510 0.003723928 6 1 -0.006656392 -0.005512090 0.005088894 7 6 0.013450118 -0.006327877 0.003705832 8 1 -0.006643227 0.005524246 0.005105956 9 1 0.000213475 0.008762139 -0.001312594 10 1 0.000215501 -0.008763699 -0.001313140 11 6 -0.008720183 -0.008363212 -0.000698857 12 1 0.001661918 0.000840623 0.002905247 13 1 0.005082950 0.001273133 -0.003092724 14 6 -0.008707382 0.008363636 -0.000719132 15 1 0.001658504 -0.000836952 0.002915232 16 1 0.005081272 -0.001274607 -0.003082564 17 1 0.000535313 0.000148964 0.007338693 18 1 0.000510733 -0.000148463 0.007340898 19 8 0.002056818 -0.012040666 0.005407189 20 8 0.002048769 0.012032983 0.005423044 21 6 -0.020144875 0.000005345 -0.023244543 22 1 -0.001507475 0.000001183 0.008225266 23 1 0.007716468 -0.000006008 -0.001470890 ------------------------------------------------------------------- Cartesian Forces: Max 0.023244543 RMS 0.006502859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014009530 RMS 0.002962272 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 --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23537 0.24177 Eigenvalues --- 0.25530 0.25752 0.27099 0.27426 0.28072 Eigenvalues --- 0.30085 0.32903 0.32903 0.33019 0.33022 Eigenvalues --- 0.33194 0.33195 0.33379 0.33380 0.33794 Eigenvalues --- 0.33885 0.35832 0.36039 0.36215 0.36215 Eigenvalues --- 0.38999 0.39088 0.50960 RFO step: Lambda=-7.60726727D-03 EMin= 3.63887132D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03190006 RMS(Int)= 0.00079584 Iteration 2 RMS(Cart)= 0.00076616 RMS(Int)= 0.00031461 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00008 0.00000 -0.00165 -0.00179 2.85999 R2 2.53479 -0.00472 0.00000 -0.01001 -0.01034 2.52445 R3 2.03747 0.00584 0.00000 0.01579 0.01579 2.05325 R4 2.93520 -0.00283 0.00000 -0.01019 -0.01008 2.92513 R5 2.09222 -0.00881 0.00000 -0.02616 -0.02616 2.06606 R6 2.93757 0.00089 0.00000 0.00461 0.00460 2.94217 R7 2.86176 -0.00008 0.00000 -0.00163 -0.00177 2.85999 R8 2.93527 -0.00284 0.00000 -0.01025 -0.01014 2.92514 R9 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00464 2.94218 R11 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R12 2.09013 -0.00677 0.00000 -0.02003 -0.02003 2.07010 R13 2.94550 -0.00409 0.00000 -0.01631 -0.01613 2.92937 R14 2.72900 -0.00610 0.00000 -0.01552 -0.01557 2.71343 R15 2.09018 -0.00679 0.00000 -0.02009 -0.02009 2.07010 R16 2.72893 -0.00610 0.00000 -0.01552 -0.01556 2.71337 R17 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R18 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R19 2.92252 0.00292 0.00000 0.01425 0.01424 2.93676 R20 2.08391 -0.00318 0.00000 -0.00931 -0.00931 2.07460 R21 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06939 R22 2.72114 -0.01401 0.00000 -0.03411 -0.03397 2.68717 R23 2.72112 -0.01401 0.00000 -0.03411 -0.03397 2.68715 R24 2.07525 -0.00352 0.00000 -0.01017 -0.01017 2.06508 R25 2.07679 -0.00298 0.00000 -0.00862 -0.00862 2.06817 A1 2.00108 -0.00009 0.00000 -0.00593 -0.00590 1.99518 A2 2.07703 0.00461 0.00000 0.03020 0.03018 2.10721 A3 2.20507 -0.00452 0.00000 -0.02427 -0.02429 2.18079 A4 1.90127 -0.00119 0.00000 0.00097 0.00103 1.90231 A5 1.95856 0.00058 0.00000 0.00292 0.00282 1.96139 A6 1.87234 0.00145 0.00000 0.01377 0.01378 1.88612 A7 1.92731 -0.00052 0.00000 -0.01254 -0.01262 1.91469 A8 1.85046 0.00146 0.00000 0.00680 0.00669 1.85715 A9 1.94967 -0.00169 0.00000 -0.01085 -0.01083 1.93884 A10 1.90143 -0.00119 0.00000 0.00087 0.00094 1.90236 A11 1.95860 0.00058 0.00000 0.00291 0.00281 1.96141 A12 1.87218 0.00145 0.00000 0.01388 0.01389 1.88607 A13 1.92727 -0.00052 0.00000 -0.01255 -0.01262 1.91465 A14 1.85048 0.00146 0.00000 0.00677 0.00666 1.85715 A15 1.94965 -0.00169 0.00000 -0.01082 -0.01079 1.93886 A16 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A17 2.20505 -0.00451 0.00000 -0.02426 -0.02427 2.18078 A18 2.07706 0.00461 0.00000 0.03018 0.03017 2.10722 A19 1.95565 -0.00292 0.00000 -0.03971 -0.04116 1.91449 A20 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A21 1.94905 0.00291 0.00000 0.03662 0.03652 1.98556 A22 1.99414 -0.00024 0.00000 -0.02968 -0.03100 1.96315 A23 1.81333 0.00194 0.00000 0.04142 0.04220 1.85553 A24 1.83183 -0.00145 0.00000 0.00245 0.00221 1.83404 A25 1.91422 0.00013 0.00000 -0.00343 -0.00353 1.91069 A26 1.95547 -0.00292 0.00000 -0.03963 -0.04107 1.91440 A27 1.94924 0.00291 0.00000 0.03652 0.03641 1.98565 A28 1.99417 -0.00024 0.00000 -0.02968 -0.03099 1.96318 A29 1.83183 -0.00146 0.00000 0.00245 0.00221 1.83404 A30 1.81334 0.00194 0.00000 0.04137 0.04216 1.85550 A31 1.92606 -0.00036 0.00000 -0.01054 -0.01058 1.91548 A32 1.90651 0.00021 0.00000 0.00164 0.00170 1.90820 A33 1.91810 -0.00160 0.00000 -0.01080 -0.01081 1.90729 A34 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85835 A35 1.93438 0.00067 0.00000 0.00212 0.00200 1.93639 A36 1.92453 0.00121 0.00000 0.01307 0.01302 1.93755 A37 1.91812 -0.00159 0.00000 -0.01079 -0.01080 1.90731 A38 1.92596 -0.00037 0.00000 -0.01052 -0.01056 1.91540 A39 1.90661 0.00021 0.00000 0.00160 0.00165 1.90826 A40 1.93432 0.00067 0.00000 0.00217 0.00206 1.93638 A41 1.92457 0.00121 0.00000 0.01304 0.01298 1.93755 A42 1.85322 -0.00005 0.00000 0.00516 0.00512 1.85834 A43 1.90011 -0.00075 0.00000 -0.01069 -0.01045 1.88966 A44 1.90009 -0.00074 0.00000 -0.01068 -0.01045 1.88964 A45 1.85478 0.00460 0.00000 0.02645 0.02613 1.88091 A46 1.87266 0.00102 0.00000 0.01711 0.01644 1.88910 A47 1.91530 0.00087 0.00000 0.00908 0.00880 1.92410 A48 1.87259 0.00103 0.00000 0.01714 0.01646 1.88905 A49 1.91541 0.00086 0.00000 0.00900 0.00871 1.92413 A50 2.02512 -0.00735 0.00000 -0.07062 -0.07060 1.95452 D1 -0.98959 -0.00082 0.00000 -0.00779 -0.00782 -0.99742 D2 -3.12927 0.00029 0.00000 0.00551 0.00558 -3.12368 D3 1.00619 0.00104 0.00000 0.00776 0.00781 1.01400 D4 2.15181 -0.00088 0.00000 -0.00570 -0.00573 2.14608 D5 0.01213 0.00023 0.00000 0.00761 0.00768 0.01981 D6 -2.13559 0.00098 0.00000 0.00985 0.00990 -2.12569 D7 0.00022 -0.00001 0.00000 -0.00033 -0.00033 -0.00011 D8 -3.14135 -0.00007 0.00000 0.00209 0.00200 -3.13934 D9 -3.14116 0.00006 0.00000 -0.00262 -0.00254 3.13949 D10 0.00046 -0.00001 0.00000 -0.00020 -0.00020 0.00026 D11 -3.11070 -0.00160 0.00000 -0.06343 -0.06278 3.10970 D12 0.93856 0.00086 0.00000 0.00925 0.00921 0.94777 D13 -1.08455 0.00085 0.00000 -0.01326 -0.01340 -1.09795 D14 -0.95234 -0.00202 0.00000 -0.06740 -0.06682 -1.01916 D15 3.09693 0.00044 0.00000 0.00528 0.00516 3.10210 D16 1.07382 0.00043 0.00000 -0.01723 -0.01744 1.05638 D17 1.16250 -0.00346 0.00000 -0.08337 -0.08282 1.07968 D18 -1.07142 -0.00100 0.00000 -0.01069 -0.01084 -1.08226 D19 -3.09453 -0.00101 0.00000 -0.03320 -0.03344 -3.12797 D20 -0.95541 -0.00017 0.00000 -0.00508 -0.00513 -0.96054 D21 -3.09377 0.00029 0.00000 0.00642 0.00625 -3.08752 D22 1.15825 0.00045 0.00000 0.00527 0.00514 1.16339 D23 1.07421 -0.00014 0.00000 0.00588 0.00610 1.08031 D24 -1.06416 0.00032 0.00000 0.01739 0.01748 -1.04667 D25 -3.09532 0.00048 0.00000 0.01623 0.01638 -3.07894 D26 -3.10861 -0.00081 0.00000 -0.01123 -0.01110 -3.11971 D27 1.03621 -0.00034 0.00000 0.00028 0.00028 1.03649 D28 -0.99495 -0.00019 0.00000 -0.00088 -0.00083 -0.99578 D29 0.98921 0.00083 0.00000 0.00825 0.00828 0.99749 D30 -2.15241 0.00089 0.00000 0.00602 0.00605 -2.14636 D31 3.12896 -0.00028 0.00000 -0.00513 -0.00520 3.12376 D32 -0.01266 -0.00022 0.00000 -0.00736 -0.00743 -0.02009 D33 -1.00661 -0.00103 0.00000 -0.00727 -0.00732 -1.01392 D34 2.13496 -0.00097 0.00000 -0.00950 -0.00955 2.12542 D35 -0.93828 -0.00086 0.00000 -0.00921 -0.00917 -0.94745 D36 3.11112 0.00160 0.00000 0.06335 0.06270 -3.10937 D37 1.08494 -0.00085 0.00000 0.01326 0.01340 1.09833 D38 -3.09677 -0.00044 0.00000 -0.00516 -0.00504 -3.10181 D39 0.95263 0.00202 0.00000 0.06740 0.06683 1.01946 D40 -1.07355 -0.00043 0.00000 0.01732 0.01752 -1.05603 D41 1.07161 0.00100 0.00000 0.01079 0.01094 1.08255 D42 -1.16219 0.00346 0.00000 0.08336 0.08281 -1.07937 D43 3.09482 0.00102 0.00000 0.03327 0.03351 3.12833 D44 3.09428 -0.00030 0.00000 -0.00657 -0.00639 3.08789 D45 -1.15774 -0.00045 0.00000 -0.00539 -0.00527 -1.16301 D46 0.95579 0.00017 0.00000 0.00502 0.00507 0.96086 D47 1.06455 -0.00032 0.00000 -0.01746 -0.01755 1.04700 D48 3.09572 -0.00048 0.00000 -0.01628 -0.01643 3.07929 D49 -1.07394 0.00014 0.00000 -0.00586 -0.00609 -1.08003 D50 -1.03577 0.00034 0.00000 -0.00034 -0.00034 -1.03612 D51 0.99539 0.00019 0.00000 0.00083 0.00078 0.99618 D52 3.10892 0.00081 0.00000 0.01125 0.01112 3.12004 D53 -0.00015 0.00000 0.00000 -0.00008 -0.00008 -0.00023 D54 2.21197 -0.00401 0.00000 -0.07955 -0.07920 2.13277 D55 -2.09648 -0.00268 0.00000 -0.04282 -0.04269 -2.13917 D56 -2.21252 0.00401 0.00000 0.07955 0.07920 -2.13332 D57 -0.00040 0.00000 0.00000 0.00008 0.00008 -0.00032 D58 1.97434 0.00134 0.00000 0.03680 0.03659 2.01093 D59 2.09595 0.00267 0.00000 0.04277 0.04264 2.13859 D60 -1.97510 -0.00133 0.00000 -0.03671 -0.03649 -2.01159 D61 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00034 D62 1.81327 0.00154 0.00000 0.03112 0.03123 1.84450 D63 -2.35872 0.00077 0.00000 0.02818 0.02894 -2.32979 D64 -0.25956 0.00074 0.00000 0.01464 0.01437 -0.24518 D65 -1.81274 -0.00154 0.00000 -0.03116 -0.03126 -1.84400 D66 0.26017 -0.00074 0.00000 -0.01468 -0.01441 0.24575 D67 2.35937 -0.00077 0.00000 -0.02824 -0.02899 2.33037 D68 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D69 2.13321 -0.00109 0.00000 -0.01916 -0.01915 2.11406 D70 -2.10304 0.00000 0.00000 -0.00340 -0.00333 -2.10638 D71 -2.13377 0.00109 0.00000 0.01918 0.01916 -2.11461 D72 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00032 D73 2.04657 0.00109 0.00000 0.01580 0.01585 2.06243 D74 2.10246 0.00000 0.00000 0.00342 0.00336 2.10582 D75 -2.04731 -0.00109 0.00000 -0.01571 -0.01576 -2.06307 D76 -0.00038 0.00000 0.00000 0.00005 0.00005 -0.00033 D77 0.42648 0.00031 0.00000 -0.01734 -0.01718 0.40931 D78 2.42542 0.00414 0.00000 0.02278 0.02319 2.44861 D79 -1.64340 -0.00378 0.00000 -0.04783 -0.04799 -1.69139 D80 -0.42674 -0.00031 0.00000 0.01736 0.01719 -0.40955 D81 -2.42572 -0.00414 0.00000 -0.02275 -0.02316 -2.44887 D82 1.64307 0.00379 0.00000 0.04790 0.04807 1.69114 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.177264 0.001800 NO RMS Displacement 0.031941 0.001200 NO Predicted change in Energy=-4.143402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622141 0.668279 1.485250 2 6 0 -0.729522 1.291166 0.110116 3 6 0 -0.729411 -1.291067 0.110657 4 6 0 -0.622005 -0.667601 1.485523 5 6 0 0.435194 0.775004 -0.769110 6 1 0 0.349932 1.193758 -1.777764 7 6 0 0.435136 -0.775151 -0.768948 8 1 0 0.349522 -1.194139 -1.777474 9 1 0 -0.708452 -2.383599 0.146213 10 1 0 -0.708714 2.383714 0.145249 11 6 0 -2.041584 -0.777186 -0.551292 12 1 0 -2.119923 -1.169988 -1.573447 13 1 0 -2.903093 -1.169665 -0.000875 14 6 0 -2.041549 0.776880 -0.551793 15 1 0 -2.119545 1.169021 -1.574231 16 1 0 -2.903215 1.169761 -0.001913 17 1 0 -0.554641 -1.289838 2.373693 18 1 0 -0.554677 1.290899 2.373142 19 8 0 1.734639 1.148647 -0.285780 20 8 0 1.734688 -1.148780 -0.285997 21 6 0 2.343210 -0.000115 0.290447 22 1 0 3.401242 -0.000099 0.017016 23 1 0 2.200436 -0.000207 1.375523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513444 0.000000 3 C 2.395840 2.582233 0.000000 4 C 1.335880 2.395845 1.513440 0.000000 5 C 2.492286 1.547910 2.529614 2.877872 0.000000 6 H 3.445042 2.176879 3.302343 3.880510 1.095448 7 C 2.877974 2.529595 1.547916 2.492338 1.550156 8 H 3.880476 3.302132 2.176817 3.445033 2.213970 9 H 3.333831 3.675003 1.093312 2.178503 3.481741 10 H 2.178489 1.093311 3.675002 3.333823 2.175437 11 C 2.872576 2.537134 1.556935 2.485122 2.931070 12 H 3.870169 3.290119 2.187325 3.442884 3.310375 13 H 3.284714 3.285182 2.179924 2.768539 3.939047 14 C 2.485168 1.556930 2.537115 2.872680 2.486260 15 H 3.442874 2.187260 3.289886 3.870128 2.707427 16 H 2.768833 2.179962 3.285387 3.285161 3.448101 17 H 2.151304 3.437433 2.269775 1.086537 3.888516 18 H 1.086536 2.269770 3.437429 2.151308 3.334627 19 O 2.986924 2.499826 3.490116 3.462664 1.435887 20 O 3.463187 3.490355 2.499874 2.987276 2.371293 21 C 3.266131 3.337904 3.337646 3.265921 2.316030 22 H 4.334749 4.328884 4.328702 4.334580 3.164841 23 H 2.902732 3.442898 3.442413 2.902359 2.883831 6 7 8 9 10 6 H 0.000000 7 C 2.213950 0.000000 8 H 2.387898 1.095448 0.000000 9 H 4.197541 2.175412 2.496937 0.000000 10 H 2.496939 3.481750 4.197352 4.767314 0.000000 11 C 3.332897 2.486266 2.719331 2.200981 3.500429 12 H 3.424796 2.707664 2.477977 2.534232 4.192163 13 H 4.396053 3.448094 3.706266 2.512314 4.178895 14 C 2.719554 2.930858 3.332331 3.500427 2.200962 15 H 2.477974 3.309785 3.423759 4.191923 2.534272 16 H 3.706372 3.938986 4.395559 4.179150 2.512206 17 H 4.921493 3.334779 4.249571 2.486291 4.299382 18 H 4.249443 3.888576 4.921443 4.299395 2.486257 19 O 2.036041 2.371320 3.103602 4.316489 2.771488 20 O 3.103289 1.435854 2.035988 2.771375 4.316794 21 C 3.110624 2.315976 3.110752 3.874847 3.875301 22 H 3.735909 3.164843 3.736164 4.752615 4.752972 23 H 3.846184 2.883674 3.846133 3.956437 3.957247 11 12 13 14 15 11 C 0.000000 12 H 1.097830 0.000000 13 H 1.095079 1.756798 0.000000 14 C 1.554066 2.200050 2.198820 0.000000 15 H 2.200045 2.339009 2.925551 1.097832 0.000000 16 H 2.198824 2.925353 2.339426 1.095076 1.756793 17 H 3.321047 4.247869 3.341892 3.878233 4.907241 18 H 3.878168 4.907294 4.147939 3.321182 4.247989 19 O 4.247257 4.678868 5.192716 3.803757 4.063896 20 O 3.803774 4.063989 4.646585 4.247209 4.678339 21 C 4.531973 4.976169 5.382974 4.532019 4.975950 22 H 5.527313 5.863572 6.411930 5.527315 5.863275 23 H 4.723457 5.360067 5.413697 4.723648 5.360072 16 17 18 19 20 16 H 0.000000 17 H 4.148365 0.000000 18 H 3.342334 2.580737 0.000000 19 O 4.646581 4.273150 3.511562 0.000000 20 O 5.192927 3.512105 4.273669 2.297428 0.000000 21 C 5.383220 3.794843 3.795008 1.421988 1.421977 22 H 6.412107 4.781878 4.781976 2.046673 2.046628 23 H 5.414186 3.201553 3.202006 2.072863 2.072870 21 22 23 21 C 0.000000 22 H 1.092793 0.000000 23 H 1.094429 1.813140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631374 0.668290 1.479192 2 6 0 -0.730767 1.291142 0.103441 3 6 0 -0.730557 -1.291092 0.104042 4 6 0 -0.631186 -0.667590 1.479496 5 6 0 0.439071 0.775007 -0.768974 6 1 0 0.359670 1.193734 -1.778116 7 6 0 0.439074 -0.775149 -0.768776 8 1 0 0.359353 -1.194164 -1.777774 9 1 0 -0.709761 -2.383622 0.139745 10 1 0 -0.710208 2.383691 0.138670 11 6 0 -2.038872 -0.777278 -0.565551 12 1 0 -2.111239 -1.170107 -1.588136 13 1 0 -2.903557 -1.169780 -0.020153 14 6 0 -2.038896 0.776788 -0.566088 15 1 0 -2.110950 1.168902 -1.588971 16 1 0 -2.903767 1.169646 -0.021246 17 1 0 -0.568972 -1.289804 2.368058 18 1 0 -0.569108 1.290934 2.367447 19 8 0 1.735663 1.148713 -0.278091 20 8 0 1.735806 -1.148715 -0.278255 21 6 0 2.340913 -0.000012 0.301698 22 1 0 3.400520 0.000040 0.034435 23 1 0 2.191821 -0.000085 1.385923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391114 1.1590889 1.0567562 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 674.1550751995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000013 0.003066 -0.000016 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585292705 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000057133 0.003886462 -0.001284296 2 6 -0.000130786 0.000414500 0.000890996 3 6 -0.000128262 -0.000414913 0.000886559 4 6 0.000034135 -0.003885786 -0.001277933 5 6 0.005359480 0.002330480 0.001615166 6 1 -0.001188446 -0.000410235 -0.000779257 7 6 0.005349508 -0.002332583 0.001604959 8 1 -0.001185256 0.000414327 -0.000780367 9 1 -0.000084775 -0.000378777 -0.000025925 10 1 -0.000082308 0.000379250 -0.000027907 11 6 -0.000735452 -0.001049685 -0.000618516 12 1 0.000557565 0.000228195 0.000033171 13 1 0.000688921 0.000215274 0.000185239 14 6 -0.000736286 0.001050009 -0.000625159 15 1 0.000553223 -0.000229211 0.000033266 16 1 0.000689359 -0.000214004 0.000187955 17 1 0.000094382 0.001080234 0.000856567 18 1 0.000084192 -0.001080410 0.000858846 19 8 -0.003086425 -0.005470605 0.001068285 20 8 -0.003079553 0.005464128 0.001077677 21 6 -0.007250758 0.000001726 -0.008440882 22 1 0.002180809 0.000001318 0.002027668 23 1 0.002039599 0.000000307 0.002533886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008440882 RMS 0.002244499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005057081 RMS 0.000916014 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= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3602D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23436 0.24218 Eigenvalues --- 0.25526 0.25745 0.27031 0.27414 0.28050 Eigenvalues --- 0.30101 0.31993 0.32903 0.32978 0.33021 Eigenvalues --- 0.33185 0.33195 0.33358 0.33379 0.33848 Eigenvalues --- 0.34377 0.34769 0.35893 0.36215 0.36247 Eigenvalues --- 0.38951 0.39033 0.51773 RFO step: Lambda=-5.07178047D-04 EMin= 3.65836352D-03 Quartic linear search produced a step of 0.17056. Iteration 1 RMS(Cart)= 0.00721057 RMS(Int)= 0.00008185 Iteration 2 RMS(Cart)= 0.00005040 RMS(Int)= 0.00006322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85999 -0.00048 -0.00031 -0.00170 -0.00203 2.85797 R2 2.52445 0.00256 -0.00176 0.00621 0.00439 2.52883 R3 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.92513 -0.00014 -0.00172 0.00077 -0.00093 2.92419 R5 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06571 R6 2.94217 -0.00008 0.00079 -0.00103 -0.00025 2.94192 R7 2.85999 -0.00047 -0.00030 -0.00169 -0.00202 2.85797 R8 2.92514 -0.00014 -0.00173 0.00078 -0.00092 2.92421 R9 2.06606 0.00038 -0.00446 0.00412 -0.00035 2.06571 R10 2.94218 -0.00008 0.00079 -0.00105 -0.00026 2.94192 R11 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R13 2.92937 0.00011 -0.00275 0.00524 0.00249 2.93186 R14 2.71343 -0.00506 -0.00266 -0.01313 -0.01580 2.69764 R15 2.07010 0.00065 -0.00343 0.00444 0.00102 2.07111 R16 2.71337 -0.00505 -0.00265 -0.01309 -0.01576 2.69762 R17 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07347 R18 2.06940 -0.00053 -0.00302 0.00003 -0.00300 2.06640 R19 2.93676 0.00115 0.00243 0.00263 0.00506 2.94182 R20 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07347 R21 2.06939 -0.00053 -0.00302 0.00003 -0.00299 2.06640 R22 2.68717 -0.00399 -0.00579 -0.00937 -0.01512 2.67205 R23 2.68715 -0.00399 -0.00579 -0.00936 -0.01511 2.67204 R24 2.06508 0.00160 -0.00174 0.00661 0.00487 2.06995 R25 2.06817 0.00225 -0.00147 0.00869 0.00722 2.07539 A1 1.99518 -0.00003 -0.00101 0.00279 0.00179 1.99697 A2 2.10721 0.00143 0.00515 0.00589 0.01104 2.11825 A3 2.18079 -0.00140 -0.00414 -0.00868 -0.01283 2.16796 A4 1.90231 -0.00003 0.00018 -0.00153 -0.00134 1.90097 A5 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A6 1.88612 0.00029 0.00235 0.00015 0.00248 1.88860 A7 1.91469 0.00035 -0.00215 0.00407 0.00190 1.91659 A8 1.85715 -0.00084 0.00114 -0.00787 -0.00675 1.85040 A9 1.93884 0.00019 -0.00185 0.00176 -0.00008 1.93876 A10 1.90236 -0.00003 0.00016 -0.00151 -0.00133 1.90103 A11 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A12 1.88607 0.00029 0.00237 0.00012 0.00248 1.88855 A13 1.91465 0.00035 -0.00215 0.00409 0.00192 1.91657 A14 1.85715 -0.00084 0.00114 -0.00787 -0.00675 1.85039 A15 1.93886 0.00019 -0.00184 0.00175 -0.00009 1.93877 A16 1.99518 -0.00003 -0.00101 0.00279 0.00179 1.99697 A17 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A18 2.10722 0.00143 0.00515 0.00589 0.01103 2.11826 A19 1.91449 -0.00037 -0.00702 0.00026 -0.00704 1.90745 A20 1.91067 0.00037 -0.00061 0.00248 0.00185 1.91252 A21 1.98556 0.00005 0.00623 -0.00602 0.00020 1.98577 A22 1.96315 -0.00019 -0.00529 -0.00184 -0.00737 1.95578 A23 1.85553 0.00078 0.00720 0.00757 0.01492 1.87045 A24 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A25 1.91069 0.00037 -0.00060 0.00246 0.00184 1.91253 A26 1.91440 -0.00037 -0.00701 0.00029 -0.00699 1.90741 A27 1.98565 0.00005 0.00621 -0.00601 0.00019 1.98584 A28 1.96318 -0.00019 -0.00529 -0.00187 -0.00739 1.95578 A29 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83171 A30 1.85550 0.00078 0.00719 0.00758 0.01492 1.87042 A31 1.91548 -0.00019 -0.00181 -0.00207 -0.00388 1.91160 A32 1.90820 -0.00025 0.00029 -0.00364 -0.00334 1.90486 A33 1.90729 0.00017 -0.00184 0.00314 0.00129 1.90858 A34 1.85835 0.00031 0.00087 0.00500 0.00586 1.86421 A35 1.93639 -0.00003 0.00034 -0.00148 -0.00116 1.93523 A36 1.93755 -0.00001 0.00222 -0.00106 0.00115 1.93870 A37 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90860 A38 1.91540 -0.00019 -0.00180 -0.00203 -0.00384 1.91156 A39 1.90826 -0.00025 0.00028 -0.00366 -0.00337 1.90490 A40 1.93638 -0.00003 0.00035 -0.00150 -0.00116 1.93522 A41 1.93755 -0.00001 0.00221 -0.00105 0.00116 1.93871 A42 1.85834 0.00031 0.00087 0.00499 0.00585 1.86420 A43 1.88966 0.00053 -0.00178 0.00363 0.00190 1.89156 A44 1.88964 0.00052 -0.00178 0.00363 0.00190 1.89154 A45 1.88091 0.00033 0.00446 -0.00020 0.00418 1.88508 A46 1.88910 0.00062 0.00280 0.00623 0.00885 1.89795 A47 1.92410 0.00046 0.00150 0.00392 0.00533 1.92943 A48 1.88905 0.00063 0.00281 0.00625 0.00887 1.89792 A49 1.92413 0.00046 0.00149 0.00394 0.00534 1.92946 A50 1.95452 -0.00240 -0.01204 -0.01941 -0.03143 1.92309 D1 -0.99742 0.00044 -0.00133 0.00391 0.00257 -0.99484 D2 -3.12368 0.00003 0.00095 -0.00198 -0.00101 -3.12469 D3 1.01400 -0.00041 0.00133 -0.00610 -0.00476 1.00923 D4 2.14608 0.00042 -0.00098 0.00297 0.00199 2.14807 D5 0.01981 0.00001 0.00131 -0.00292 -0.00159 0.01822 D6 -2.12569 -0.00043 0.00169 -0.00703 -0.00534 -2.13104 D7 -0.00011 0.00000 -0.00006 0.00018 0.00012 0.00001 D8 -3.13934 -0.00003 0.00034 -0.00119 -0.00086 -3.14020 D9 3.13949 0.00002 -0.00043 0.00118 0.00075 3.14024 D10 0.00026 0.00000 -0.00003 -0.00020 -0.00023 0.00003 D11 3.10970 -0.00043 -0.01071 -0.00469 -0.01527 3.09443 D12 0.94777 -0.00020 0.00157 -0.00421 -0.00265 0.94512 D13 -1.09795 0.00033 -0.00228 0.00120 -0.00110 -1.09905 D14 -1.01916 -0.00024 -0.01140 0.00035 -0.01094 -1.03010 D15 3.10210 0.00000 0.00088 0.00082 0.00168 3.10378 D16 1.05638 0.00053 -0.00297 0.00623 0.00323 1.05961 D17 1.07968 -0.00031 -0.01413 0.00007 -0.01395 1.06572 D18 -1.08226 -0.00008 -0.00185 0.00055 -0.00133 -1.08359 D19 -3.12797 0.00046 -0.00570 0.00596 0.00022 -3.12776 D20 -0.96054 0.00027 -0.00088 0.00551 0.00463 -0.95591 D21 -3.08752 0.00032 0.00107 0.00665 0.00768 -3.07984 D22 1.16339 0.00020 0.00088 0.00389 0.00474 1.16814 D23 1.08031 -0.00006 0.00104 -0.00025 0.00083 1.08114 D24 -1.04667 0.00000 0.00298 0.00088 0.00388 -1.04279 D25 -3.07894 -0.00012 0.00279 -0.00187 0.00094 -3.07800 D26 -3.11971 -0.00004 -0.00189 0.00085 -0.00102 -3.12073 D27 1.03649 0.00001 0.00005 0.00198 0.00203 1.03852 D28 -0.99578 -0.00011 -0.00014 -0.00077 -0.00090 -0.99669 D29 0.99749 -0.00044 0.00141 -0.00413 -0.00272 0.99477 D30 -2.14636 -0.00042 0.00103 -0.00284 -0.00181 -2.14816 D31 3.12376 -0.00003 -0.00089 0.00179 0.00089 3.12464 D32 -0.02009 0.00000 -0.00127 0.00308 0.00180 -0.01829 D33 -1.01392 0.00041 -0.00125 0.00587 0.00462 -1.00931 D34 2.12542 0.00044 -0.00163 0.00716 0.00553 2.13095 D35 -0.94745 0.00020 -0.00156 0.00410 0.00254 -0.94490 D36 -3.10937 0.00044 0.01070 0.00461 0.01518 -3.09419 D37 1.09833 -0.00033 0.00229 -0.00132 0.00098 1.09931 D38 -3.10181 0.00000 -0.00086 -0.00095 -0.00178 -3.10359 D39 1.01946 0.00024 0.01140 -0.00044 0.01085 1.03031 D40 -1.05603 -0.00053 0.00299 -0.00637 -0.00335 -1.05938 D41 1.08255 0.00008 0.00187 -0.00068 0.00122 1.08377 D42 -1.07937 0.00031 0.01413 -0.00017 0.01386 -1.06552 D43 3.12833 -0.00046 0.00572 -0.00610 -0.00034 3.12798 D44 3.08789 -0.00032 -0.00109 -0.00676 -0.00782 3.08007 D45 -1.16301 -0.00020 -0.00090 -0.00401 -0.00488 -1.16789 D46 0.96086 -0.00027 0.00087 -0.00562 -0.00475 0.95611 D47 1.04700 0.00000 -0.00299 -0.00101 -0.00402 1.04298 D48 3.07929 0.00012 -0.00280 0.00174 -0.00108 3.07821 D49 -1.08003 0.00006 -0.00104 0.00013 -0.00095 -1.08098 D50 -1.03612 -0.00001 -0.00006 -0.00213 -0.00219 -1.03831 D51 0.99618 0.00010 0.00013 0.00062 0.00074 0.99692 D52 3.12004 0.00004 0.00190 -0.00100 0.00087 3.12091 D53 -0.00023 0.00000 -0.00001 0.00010 0.00009 -0.00014 D54 2.13277 -0.00034 -0.01351 0.00096 -0.01248 2.12029 D55 -2.13917 0.00012 -0.00728 0.00750 0.00024 -2.13893 D56 -2.13332 0.00034 0.01351 -0.00074 0.01270 -2.12062 D57 -0.00032 0.00000 0.00001 0.00011 0.00012 -0.00019 D58 2.01093 0.00046 0.00624 0.00665 0.01284 2.02377 D59 2.13859 -0.00012 0.00727 -0.00729 -0.00003 2.13856 D60 -2.01159 -0.00045 -0.00622 -0.00643 -0.01261 -2.02420 D61 -0.00034 0.00000 0.00000 0.00011 0.00011 -0.00023 D62 1.84450 0.00018 0.00533 -0.00007 0.00527 1.84976 D63 -2.32979 0.00029 0.00494 0.00182 0.00691 -2.32288 D64 -0.24518 0.00013 0.00245 0.00201 0.00441 -0.24077 D65 -1.84400 -0.00018 -0.00533 -0.00009 -0.00543 -1.84943 D66 0.24575 -0.00013 -0.00246 -0.00219 -0.00460 0.24115 D67 2.33037 -0.00029 -0.00495 -0.00203 -0.00712 2.32325 D68 -0.00023 0.00000 0.00000 0.00010 0.00010 -0.00013 D69 2.11406 -0.00015 -0.00327 -0.00132 -0.00459 2.10947 D70 -2.10638 0.00021 -0.00057 0.00327 0.00272 -2.10366 D71 -2.11461 0.00015 0.00327 0.00156 0.00483 -2.10978 D72 -0.00032 0.00000 0.00001 0.00014 0.00014 -0.00018 D73 2.06243 0.00036 0.00270 0.00473 0.00745 2.06988 D74 2.10582 -0.00021 0.00057 -0.00305 -0.00249 2.10333 D75 -2.06307 -0.00035 -0.00269 -0.00447 -0.00717 -2.07025 D76 -0.00033 0.00000 0.00001 0.00012 0.00013 -0.00019 D77 0.40931 -0.00005 -0.00293 -0.00336 -0.00627 0.40304 D78 2.44861 0.00119 0.00396 0.00717 0.01124 2.45985 D79 -1.69139 -0.00109 -0.00819 -0.01034 -0.01858 -1.70998 D80 -0.40955 0.00005 0.00293 0.00343 0.00635 -0.40320 D81 -2.44887 -0.00119 -0.00395 -0.00708 -0.01115 -2.46002 D82 1.69114 0.00109 0.00820 0.01040 0.01866 1.70980 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029509 0.001800 NO RMS Displacement 0.007224 0.001200 NO Predicted change in Energy=-3.573220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622063 0.669421 1.486526 2 6 0 -0.729216 1.294339 0.113478 3 6 0 -0.729169 -1.294268 0.114010 4 6 0 -0.622047 -0.668780 1.486803 5 6 0 0.433563 0.775621 -0.765941 6 1 0 0.334317 1.187075 -1.776904 7 6 0 0.433519 -0.775853 -0.765723 8 1 0 0.334053 -1.187585 -1.776548 9 1 0 -0.709348 -2.386685 0.148136 10 1 0 -0.709473 2.386771 0.147165 11 6 0 -2.036963 -0.778506 -0.554781 12 1 0 -2.104811 -1.169855 -1.577604 13 1 0 -2.898449 -1.171626 -0.007950 14 6 0 -2.036935 0.778237 -0.555203 15 1 0 -2.104590 1.169023 -1.578254 16 1 0 -2.898510 1.171695 -0.008754 17 1 0 -0.553336 -1.279937 2.383368 18 1 0 -0.553340 1.280952 2.382834 19 8 0 1.726627 1.143912 -0.286162 20 8 0 1.726664 -1.144072 -0.286145 21 6 0 2.334275 -0.000070 0.280789 22 1 0 3.397843 -0.000071 0.018751 23 1 0 2.212916 -0.000044 1.372313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512372 0.000000 3 C 2.398197 2.588608 0.000000 4 C 1.338201 2.398197 1.512372 0.000000 5 C 2.489826 1.547417 2.531937 2.876711 0.000000 6 H 3.439856 2.171670 3.296001 3.874354 1.095989 7 C 2.876752 2.531925 1.547427 2.489892 1.551474 8 H 3.874311 3.295859 2.171643 3.439876 2.210297 9 H 3.337468 3.681241 1.093129 2.179644 3.484532 10 H 2.179637 1.093129 3.681241 3.337464 2.176257 11 C 2.874956 2.540366 1.556797 2.486381 2.926329 12 H 3.869157 3.290026 2.183902 3.440967 3.299549 13 H 3.287073 3.286534 2.176165 2.769322 3.933018 14 C 2.486435 1.556799 2.540349 2.874987 2.479471 15 H 3.440984 2.183876 3.289885 3.869112 2.693852 16 H 2.769540 2.176194 3.286653 3.287297 3.439902 17 H 2.146869 3.436602 2.276204 1.087227 3.888115 18 H 1.087226 2.276201 3.436602 2.146869 3.338281 19 O 2.980589 2.492690 3.483646 3.456230 1.427529 20 O 3.456536 3.483804 2.492749 2.980888 2.363797 21 C 3.262201 3.329934 3.329782 3.262129 2.304353 22 H 4.331539 4.326325 4.326228 4.331497 3.162972 23 H 2.915190 3.451990 3.451696 2.915018 2.887885 6 7 8 9 10 6 H 0.000000 7 C 2.210297 0.000000 8 H 2.374660 1.095986 0.000000 9 H 4.191274 2.176250 2.496184 0.000000 10 H 2.496159 3.484535 4.191139 4.773455 0.000000 11 C 3.313617 2.479473 2.698477 2.200657 3.503418 12 H 3.397674 2.693976 2.447029 2.531040 4.191824 13 H 4.375323 3.439894 3.684734 2.508564 4.180654 14 C 2.698618 2.926202 3.313265 3.503412 2.200650 15 H 2.447050 3.299204 3.397043 4.191680 2.531074 16 H 3.684802 3.932985 4.375016 4.180803 2.508507 17 H 4.917514 3.338376 4.254514 2.499098 4.297642 18 H 4.254430 3.888155 4.917480 4.297647 2.499086 19 O 2.040271 2.363811 3.097804 4.311346 2.768945 20 O 3.097618 1.427517 2.040236 2.768907 4.311539 21 C 3.105358 2.304322 3.105433 3.870035 3.870305 22 H 3.744180 3.162981 3.744342 4.752019 4.752215 23 H 3.854342 2.887790 3.854310 3.966648 3.967143 11 12 13 14 15 11 C 0.000000 12 H 1.097234 0.000000 13 H 1.093493 1.758885 0.000000 14 C 1.556742 2.201130 2.200831 0.000000 15 H 2.201122 2.338879 2.928260 1.097236 0.000000 16 H 2.200840 2.928158 2.343322 1.093494 1.758877 17 H 3.329460 4.255407 3.351073 3.882311 4.908996 18 H 3.882279 4.909031 4.150967 3.329540 4.255482 19 O 4.234673 4.658461 5.179812 3.790844 4.043310 20 O 3.790869 4.043356 4.633554 4.234659 4.658161 21 C 4.517948 4.952525 5.370039 4.517977 4.952407 22 H 5.520146 5.847730 6.404416 5.520144 5.847561 23 H 4.730873 5.358473 5.422526 4.730990 5.358490 16 17 18 19 20 16 H 0.000000 17 H 4.151216 0.000000 18 H 3.351336 2.560889 0.000000 19 O 4.633533 4.266106 3.512915 0.000000 20 O 5.179958 3.513283 4.266451 2.287983 0.000000 21 C 5.370187 3.794363 3.794460 1.413988 1.413982 22 H 6.404519 4.779255 4.779305 2.048080 2.048057 23 H 5.422822 3.211309 3.211584 2.072595 2.072613 21 22 23 21 C 0.000000 22 H 1.095373 0.000000 23 H 1.098250 1.798939 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629864 0.669341 1.480590 2 6 0 -0.728960 1.294322 0.106965 3 6 0 -0.728841 -1.294286 0.107374 4 6 0 -0.629810 -0.668861 1.480803 5 6 0 0.438984 0.775680 -0.765627 6 1 0 0.345671 1.187179 -1.777137 7 6 0 0.438984 -0.775795 -0.765484 8 1 0 0.345474 -1.187482 -1.776896 9 1 0 -0.709190 -2.386703 0.141563 10 1 0 -0.709447 2.386752 0.140821 11 6 0 -2.032696 -0.778529 -0.569070 12 1 0 -2.094518 -1.169831 -1.592292 13 1 0 -2.897371 -1.171701 -0.027332 14 6 0 -2.032710 0.778213 -0.569416 15 1 0 -2.094361 1.169047 -1.592830 16 1 0 -2.897495 1.171621 -0.028023 17 1 0 -0.566353 -1.280059 2.377727 18 1 0 -0.566429 1.280830 2.377316 19 8 0 1.729194 1.143984 -0.278237 20 8 0 1.729298 -1.143999 -0.278329 21 6 0 2.333531 -0.000007 0.292222 22 1 0 3.398622 0.000034 0.036442 23 1 0 2.205757 -0.000037 1.383014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387943 1.1641872 1.0614421 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 675.1300556979 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000121 0.000007 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) = -500.585670181 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000158862 0.001026464 -0.000227256 2 6 -0.000290098 -0.000621398 0.000757841 3 6 -0.000290172 0.000620908 0.000757165 4 6 -0.000150831 -0.001026448 -0.000227015 5 6 0.001297801 0.001192663 0.000414188 6 1 0.000099951 0.000152193 -0.000570774 7 6 0.001293332 -0.001190966 0.000411113 8 1 0.000100502 -0.000152361 -0.000571865 9 1 0.000007951 -0.000484184 0.000035846 10 1 0.000009515 0.000484111 0.000035005 11 6 0.000023275 0.000311978 -0.000026268 12 1 -0.000016384 0.000056497 -0.000165315 13 1 -0.000459569 0.000082601 0.000173856 14 6 0.000023117 -0.000311032 -0.000027375 15 1 -0.000017198 -0.000056342 -0.000165007 16 1 -0.000458244 -0.000083060 0.000175451 17 1 0.000027968 0.000409217 -0.000181383 18 1 0.000026052 -0.000409379 -0.000180675 19 8 -0.001065262 -0.000987466 -0.000145767 20 8 -0.001065133 0.000985334 -0.000139273 21 6 0.000248112 0.000001377 -0.000770246 22 1 0.000703655 0.000000246 -0.000119924 23 1 0.000110523 -0.000000955 0.000757677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297801 RMS 0.000528023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839928 RMS 0.000254811 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= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5823D-01 Trust test= 1.06D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09077 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14944 0.16000 Eigenvalues --- 0.16847 0.18518 0.20504 0.23417 0.24226 Eigenvalues --- 0.25536 0.25597 0.27291 0.27648 0.28065 Eigenvalues --- 0.30086 0.32572 0.32903 0.33020 0.33094 Eigenvalues --- 0.33183 0.33195 0.33356 0.33379 0.33847 Eigenvalues --- 0.34076 0.35488 0.35887 0.36215 0.36472 Eigenvalues --- 0.37851 0.39045 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21633161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07344 -0.07344 Iteration 1 RMS(Cart)= 0.00578176 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R2 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92419 0.00084 -0.00007 0.00328 0.00322 2.92741 R5 2.06571 0.00049 -0.00003 0.00126 0.00123 2.06695 R6 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94355 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06571 0.00049 -0.00003 0.00126 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R13 2.93186 0.00063 0.00018 0.00270 0.00288 2.93474 R14 2.69764 -0.00073 -0.00116 -0.00205 -0.00321 2.69443 R15 2.07111 0.00058 0.00007 0.00160 0.00168 2.07279 R16 2.69762 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R17 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94182 -0.00027 0.00037 -0.00131 -0.00093 2.94088 R20 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R22 2.67205 -0.00006 -0.00111 -0.00044 -0.00155 2.67050 R23 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R24 2.06995 0.00071 0.00036 0.00207 0.00243 2.07238 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00081 0.00181 0.00262 2.12088 A3 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A4 1.90097 0.00010 -0.00010 0.00044 0.00034 1.90131 A5 1.96458 0.00001 0.00023 -0.00036 -0.00012 1.96445 A6 1.88860 -0.00017 0.00018 -0.00060 -0.00041 1.88819 A7 1.91659 -0.00010 0.00014 -0.00034 -0.00020 1.91639 A8 1.85040 0.00011 -0.00050 0.00116 0.00066 1.85106 A9 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A10 1.90103 0.00010 -0.00010 0.00040 0.00030 1.90134 A11 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A12 1.88855 -0.00017 0.00018 -0.00056 -0.00038 1.88817 A13 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A14 1.85039 0.00011 -0.00050 0.00115 0.00065 1.85105 A15 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A18 2.11826 0.00021 0.00081 0.00181 0.00262 2.12088 A19 1.90745 0.00001 -0.00052 0.00030 -0.00023 1.90722 A20 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A21 1.98577 0.00044 0.00002 0.00321 0.00323 1.98900 A22 1.95578 0.00007 -0.00054 -0.00084 -0.00138 1.95440 A23 1.87045 -0.00010 0.00110 -0.00094 0.00016 1.87061 A24 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A25 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A26 1.90741 0.00001 -0.00051 0.00031 -0.00021 1.90720 A27 1.98584 0.00044 0.00001 0.00318 0.00320 1.98905 A28 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A29 1.83171 -0.00026 -0.00017 -0.00079 -0.00097 1.83074 A30 1.87042 -0.00010 0.00110 -0.00093 0.00017 1.87059 A31 1.91160 0.00001 -0.00029 0.00044 0.00015 1.91175 A32 1.90486 0.00016 -0.00025 0.00209 0.00184 1.90670 A33 1.90858 0.00005 0.00010 -0.00003 0.00007 1.90865 A34 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A35 1.93523 -0.00003 -0.00009 -0.00095 -0.00103 1.93419 A36 1.93870 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A37 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A38 1.91156 0.00001 -0.00028 0.00045 0.00017 1.91173 A39 1.90490 0.00016 -0.00025 0.00207 0.00182 1.90672 A40 1.93522 -0.00003 -0.00009 -0.00094 -0.00102 1.93419 A41 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93684 A42 1.86420 0.00004 0.00043 0.00050 0.00092 1.86512 A43 1.89156 0.00062 0.00014 0.00441 0.00452 1.89608 A44 1.89154 0.00062 0.00014 0.00441 0.00452 1.89606 A45 1.88508 -0.00062 0.00031 -0.00112 -0.00085 1.88424 A46 1.89795 0.00027 0.00065 0.00134 0.00199 1.89993 A47 1.92943 0.00011 0.00039 0.00008 0.00048 1.92991 A48 1.89792 0.00027 0.00065 0.00134 0.00199 1.89991 A49 1.92946 0.00011 0.00039 0.00007 0.00047 1.92993 A50 1.92309 -0.00013 -0.00231 -0.00164 -0.00395 1.91914 D1 -0.99484 -0.00008 0.00019 -0.00080 -0.00061 -0.99545 D2 -3.12469 -0.00003 -0.00007 -0.00044 -0.00051 -3.12520 D3 1.00923 0.00001 -0.00035 0.00047 0.00012 1.00936 D4 2.14807 -0.00007 0.00015 -0.00217 -0.00203 2.14604 D5 0.01822 -0.00002 -0.00012 -0.00181 -0.00193 0.01629 D6 -2.13104 0.00002 -0.00039 -0.00090 -0.00130 -2.13233 D7 0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00005 D8 -3.14020 0.00001 -0.00006 -0.00143 -0.00149 3.14150 D9 3.14024 -0.00001 0.00006 0.00135 0.00140 -3.14154 D10 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 D11 3.09443 -0.00007 -0.00112 -0.00127 -0.00238 3.09205 D12 0.94512 -0.00005 -0.00019 0.00021 0.00001 0.94514 D13 -1.09905 0.00010 -0.00008 -0.00015 -0.00023 -1.09927 D14 -1.03010 -0.00005 -0.00080 -0.00165 -0.00245 -1.03255 D15 3.10378 -0.00004 0.00012 -0.00017 -0.00005 3.10373 D16 1.05961 0.00012 0.00024 -0.00053 -0.00029 1.05932 D17 1.06572 0.00003 -0.00102 -0.00139 -0.00241 1.06331 D18 -1.08359 0.00004 -0.00010 0.00008 -0.00002 -1.08360 D19 -3.12776 0.00020 0.00002 -0.00028 -0.00025 -3.12801 D20 -0.95591 0.00001 0.00034 -0.00032 0.00002 -0.95589 D21 -3.07984 0.00001 0.00056 0.00058 0.00114 -3.07870 D22 1.16814 -0.00012 0.00035 -0.00146 -0.00111 1.16703 D23 1.08114 0.00010 0.00006 0.00049 0.00055 1.08169 D24 -1.04279 0.00010 0.00028 0.00138 0.00167 -1.04112 D25 -3.07800 -0.00004 0.00007 -0.00065 -0.00058 -3.07858 D26 -3.12073 0.00008 -0.00007 0.00066 0.00059 -3.12014 D27 1.03852 0.00008 0.00015 0.00156 0.00171 1.04023 D28 -0.99669 -0.00006 -0.00007 -0.00047 -0.00054 -0.99723 D29 0.99477 0.00008 -0.00020 0.00093 0.00073 0.99550 D30 -2.14816 0.00007 -0.00013 0.00224 0.00211 -2.14605 D31 3.12464 0.00003 0.00007 0.00055 0.00061 3.12525 D32 -0.01829 0.00002 0.00013 0.00186 0.00199 -0.01630 D33 -1.00931 -0.00001 0.00034 -0.00034 0.00000 -1.00931 D34 2.13095 -0.00002 0.00041 0.00097 0.00138 2.13233 D35 -0.94490 0.00005 0.00019 -0.00028 -0.00009 -0.94499 D36 -3.09419 0.00006 0.00111 0.00118 0.00229 -3.09189 D37 1.09931 -0.00010 0.00007 0.00006 0.00013 1.09944 D38 -3.10359 0.00004 -0.00013 0.00012 0.00000 -3.10360 D39 1.03031 0.00005 0.00080 0.00158 0.00238 1.03268 D40 -1.05938 -0.00012 -0.00025 0.00046 0.00021 -1.05917 D41 1.08377 -0.00004 0.00009 -0.00013 -0.00004 1.08373 D42 -1.06552 -0.00003 0.00102 0.00133 0.00235 -1.06317 D43 3.12798 -0.00020 -0.00003 0.00021 0.00018 3.12816 D44 3.08007 -0.00001 -0.00057 -0.00067 -0.00125 3.07883 D45 -1.16789 0.00012 -0.00036 0.00135 0.00099 -1.16689 D46 0.95611 -0.00001 -0.00035 0.00024 -0.00011 0.95600 D47 1.04298 -0.00010 -0.00030 -0.00146 -0.00175 1.04123 D48 3.07821 0.00004 -0.00008 0.00057 0.00049 3.07870 D49 -1.08098 -0.00010 -0.00007 -0.00054 -0.00061 -1.08159 D50 -1.03831 -0.00008 -0.00016 -0.00164 -0.00180 -1.04011 D51 0.99692 0.00006 0.00005 0.00039 0.00044 0.99736 D52 3.12091 -0.00008 0.00006 -0.00072 -0.00066 3.12025 D53 -0.00014 0.00000 0.00001 0.00003 0.00004 -0.00010 D54 2.12029 -0.00005 -0.00092 -0.00080 -0.00171 2.11857 D55 -2.13893 -0.00028 0.00002 -0.00277 -0.00275 -2.14169 D56 -2.12062 0.00005 0.00093 0.00088 0.00181 -2.11881 D57 -0.00019 0.00000 0.00001 0.00005 0.00006 -0.00014 D58 2.02377 -0.00023 0.00094 -0.00192 -0.00098 2.02279 D59 2.13856 0.00028 0.00000 0.00287 0.00287 2.14143 D60 -2.02420 0.00023 -0.00093 0.00204 0.00112 -2.02308 D61 -0.00023 0.00000 0.00001 0.00007 0.00008 -0.00016 D62 1.84976 -0.00005 0.00039 0.00747 0.00787 1.85763 D63 -2.32288 0.00017 0.00051 0.00919 0.00971 -2.31317 D64 -0.24077 0.00007 0.00032 0.00737 0.00771 -0.23306 D65 -1.84943 0.00004 -0.00040 -0.00756 -0.00796 -1.85739 D66 0.24115 -0.00007 -0.00034 -0.00748 -0.00783 0.23332 D67 2.32325 -0.00017 -0.00052 -0.00928 -0.00982 2.31343 D68 -0.00013 0.00000 0.00001 0.00004 0.00004 -0.00009 D69 2.10947 0.00002 -0.00034 -0.00003 -0.00036 2.10911 D70 -2.10366 -0.00009 0.00020 -0.00127 -0.00107 -2.10473 D71 -2.10978 -0.00002 0.00035 0.00012 0.00047 -2.10931 D72 -0.00018 0.00000 0.00001 0.00005 0.00006 -0.00011 D73 2.06988 -0.00011 0.00055 -0.00119 -0.00065 2.06923 D74 2.10333 0.00009 -0.00018 0.00138 0.00120 2.10453 D75 -2.07025 0.00011 -0.00053 0.00132 0.00079 -2.06946 D76 -0.00019 0.00000 0.00001 0.00007 0.00008 -0.00011 D77 0.40304 -0.00028 -0.00046 -0.01311 -0.01357 0.38947 D78 2.45985 -0.00016 0.00083 -0.01141 -0.01058 2.44926 D79 -1.70998 -0.00009 -0.00136 -0.01253 -0.01389 -1.72387 D80 -0.40320 0.00028 0.00047 0.01316 0.01362 -0.38958 D81 -2.46002 0.00016 -0.00082 0.01146 0.01064 -2.44938 D82 1.70980 0.00009 0.00137 0.01258 0.01395 1.72375 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045623 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-3.099808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628309 0.669629 1.487895 2 6 0 -0.731680 1.294462 0.115592 3 6 0 -0.731653 -1.294400 0.116120 4 6 0 -0.628258 -0.669003 1.488166 5 6 0 0.435099 0.776362 -0.761888 6 1 0 0.336659 1.186730 -1.774332 7 6 0 0.435061 -0.776638 -0.761645 8 1 0 0.336464 -1.187327 -1.773942 9 1 0 -0.712466 -2.387465 0.150755 10 1 0 -0.712527 2.387541 0.149784 11 6 0 -2.038545 -0.778242 -0.556143 12 1 0 -2.103542 -1.168554 -1.579688 13 1 0 -2.902969 -1.169650 -0.011742 14 6 0 -2.038524 0.778005 -0.556527 15 1 0 -2.103397 1.167815 -1.580272 16 1 0 -2.902998 1.169710 -0.012419 17 1 0 -0.560522 -1.277351 2.386178 18 1 0 -0.560615 1.278346 2.385660 19 8 0 1.727016 1.142885 -0.282721 20 8 0 1.727032 -1.143066 -0.282568 21 6 0 2.342593 -0.000052 0.275672 22 1 0 3.404552 -0.000077 0.001988 23 1 0 2.237058 0.000033 1.370280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397886 2.588862 0.000000 4 C 1.338632 2.397884 1.511397 0.000000 5 C 2.490733 1.549119 2.533823 2.877941 0.000000 6 H 3.441029 2.173653 3.297136 3.875397 1.096876 7 C 2.877999 2.533828 1.549119 2.490759 1.553000 8 H 3.875391 3.297052 2.173631 3.441031 2.211348 9 H 3.337791 3.682145 1.093782 2.179190 3.487065 10 H 2.179187 1.093782 3.682145 3.337788 2.178093 11 C 2.874576 2.540714 1.557666 2.485969 2.928829 12 H 3.868500 3.289745 2.184876 3.440602 3.300938 13 H 3.287239 3.286725 2.178652 2.770322 3.936036 14 C 2.485983 1.557662 2.540714 2.874621 2.482133 15 H 3.440599 2.184857 3.289670 3.868493 2.695728 16 H 2.770421 2.178663 3.286807 3.287410 3.443736 17 H 2.145283 3.434979 2.276563 1.086785 3.888356 18 H 1.086785 2.276562 3.434980 2.145283 3.339235 19 O 2.984395 2.495359 3.484894 3.459233 1.425830 20 O 3.459485 3.485017 2.495393 2.984564 2.362847 21 C 3.277837 3.339543 3.339428 3.277742 2.306053 22 H 4.349758 4.335569 4.335492 4.349683 3.162913 23 H 2.944915 3.473212 3.472999 2.944748 2.897566 6 7 8 9 10 6 H 0.000000 7 C 2.211342 0.000000 8 H 2.374058 1.096874 0.000000 9 H 4.193029 2.178085 2.499008 0.000000 10 H 2.498992 3.487075 4.192945 4.775006 0.000000 11 C 3.314618 2.482128 2.700195 2.201769 3.504118 12 H 3.397032 2.695793 2.447799 2.532838 4.191874 13 H 4.376579 3.443728 3.687762 2.511530 4.180639 14 C 2.700296 2.928756 3.314393 3.504123 2.201760 15 H 2.447834 3.300730 3.396635 4.191796 2.532853 16 H 3.687818 3.936020 4.376381 4.180736 2.511491 17 H 4.917975 3.339265 4.256675 2.500511 4.296045 18 H 4.256645 3.888427 4.917986 4.296048 2.500507 19 O 2.039588 2.362855 3.096331 4.313044 2.772652 20 O 3.096199 1.425824 2.039567 2.772625 4.313185 21 C 3.103988 2.306033 3.104044 3.879269 3.879459 22 H 3.738422 3.162920 3.738536 4.761469 4.761607 23 H 3.861134 2.897502 3.861116 3.985860 3.986209 11 12 13 14 15 11 C 0.000000 12 H 1.097366 0.000000 13 H 1.093984 1.759983 0.000000 14 C 1.556248 2.200040 2.199413 0.000000 15 H 2.200042 2.336368 2.926319 1.097367 0.000000 16 H 2.199417 2.926250 2.339360 1.093984 1.759979 17 H 3.330302 4.256858 3.353905 3.881815 4.908362 18 H 3.881757 4.908353 4.150524 3.330318 4.256878 19 O 4.236147 4.658116 5.182472 3.793072 4.044295 20 O 3.793087 4.044313 4.637991 4.236152 4.657939 21 C 4.526794 4.957406 5.382052 4.526821 4.957344 22 H 5.526695 5.848601 6.415054 5.526701 5.848506 23 H 4.753694 5.376683 5.449590 4.753781 5.376711 16 17 18 19 20 16 H 0.000000 17 H 4.150732 0.000000 18 H 3.354005 2.555697 0.000000 19 O 4.637976 4.267716 3.517366 0.000000 20 O 5.182576 3.517547 4.268021 2.285951 0.000000 21 C 5.382152 3.809699 3.809851 1.413168 1.413163 22 H 6.415123 4.799750 4.799876 2.049768 2.049749 23 H 5.449788 3.238860 3.239145 2.073323 2.073333 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099684 1.798684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636831 0.669488 1.480389 2 6 0 -0.731029 1.294440 0.107479 3 6 0 -0.730919 -1.294422 0.107778 4 6 0 -0.636737 -0.669143 1.480541 5 6 0 0.441617 0.776456 -0.762212 6 1 0 0.349947 1.186911 -1.775257 7 6 0 0.441630 -0.776544 -0.762107 8 1 0 0.349829 -1.187147 -1.775078 9 1 0 -0.711928 -2.387490 0.142444 10 1 0 -0.712142 2.387517 0.141896 11 6 0 -2.033297 -0.778248 -0.573177 12 1 0 -2.091424 -1.168470 -1.597169 13 1 0 -2.901335 -1.169732 -0.034612 14 6 0 -2.033325 0.778000 -0.573422 15 1 0 -2.091353 1.167898 -1.597544 16 1 0 -2.901437 1.169628 -0.035082 17 1 0 -0.574996 -1.277570 2.378933 18 1 0 -0.575171 1.278128 2.378641 19 8 0 1.730284 1.142979 -0.274372 20 8 0 1.730376 -1.142972 -0.274420 21 6 0 2.342146 0.000013 0.288031 22 1 0 3.405914 0.000046 0.021465 23 1 0 2.229283 -0.000004 1.381908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401026 1.1612054 1.0588895 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 674.8119249110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000676 -0.000001 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585700906 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000132591 0.000141110 -0.000073525 2 6 -0.000094873 0.000002844 0.000341208 3 6 -0.000093078 -0.000003183 0.000340933 4 6 0.000128851 -0.000141499 -0.000073215 5 6 0.000249741 0.000266483 -0.000242625 6 1 0.000013812 0.000034642 -0.000067168 7 6 0.000248591 -0.000265288 -0.000244502 8 1 0.000014818 -0.000033859 -0.000068070 9 1 -0.000005420 -0.000090618 -0.000029030 10 1 -0.000004425 0.000090643 -0.000029256 11 6 0.000251103 0.000135812 -0.000056694 12 1 -0.000037796 -0.000047190 -0.000024284 13 1 -0.000018984 -0.000070408 0.000044010 14 6 0.000250485 -0.000135845 -0.000058025 15 1 -0.000038690 0.000046576 -0.000024384 16 1 -0.000018596 0.000070299 0.000044548 17 1 -0.000003214 0.000024432 -0.000076550 18 1 -0.000002473 -0.000024400 -0.000076427 19 8 -0.000524494 0.000193536 0.000158956 20 8 -0.000525442 -0.000195020 0.000162062 21 6 0.000248561 0.000000709 0.000265379 22 1 -0.000060347 0.000000509 -0.000270287 23 1 -0.000110724 -0.000000287 0.000056947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525442 RMS 0.000164067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385711 RMS 0.000088187 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= -3.07D-05 DEPred=-3.10D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 8.4853D-01 1.2594D-01 Trust test= 9.91D-01 RLast= 4.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01046 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08226 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10206 Eigenvalues --- 0.11744 0.12147 0.12400 0.15076 0.16000 Eigenvalues --- 0.16865 0.18519 0.21750 0.23583 0.24235 Eigenvalues --- 0.25352 0.25537 0.27285 0.28067 0.28763 Eigenvalues --- 0.29825 0.32495 0.32903 0.33020 0.33090 Eigenvalues --- 0.33193 0.33195 0.33348 0.33379 0.33763 Eigenvalues --- 0.33932 0.34903 0.35906 0.36215 0.36246 Eigenvalues --- 0.37222 0.39072 0.51355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00152090D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98562 0.03381 -0.01943 Iteration 1 RMS(Cart)= 0.00126637 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07279 0.00007 0.00000 0.00036 0.00036 2.07316 R13 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R14 2.69443 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R15 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R16 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67064 R24 2.07238 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A4 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88819 0.00005 0.00005 0.00070 0.00076 1.88895 A7 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A8 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A10 1.90134 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A11 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A18 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12108 A19 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98900 -0.00024 -0.00004 -0.00204 -0.00208 1.98691 A22 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95490 A23 1.87061 0.00008 0.00029 0.00065 0.00094 1.87154 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90720 0.00010 -0.00013 0.00093 0.00080 1.90799 A27 1.98905 -0.00024 -0.00004 -0.00205 -0.00210 1.98695 A28 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A31 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A32 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86513 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A39 1.90672 -0.00006 -0.00009 -0.00030 -0.00040 1.90633 A40 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89606 -0.00012 -0.00003 0.00094 0.00090 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.89993 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A47 1.92991 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A48 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A49 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.99545 -0.00003 0.00006 -0.00082 -0.00076 -0.99622 D2 -3.12520 -0.00002 -0.00001 -0.00029 -0.00030 -3.12550 D3 1.00936 -0.00010 -0.00009 -0.00095 -0.00105 1.00831 D4 2.14604 0.00000 0.00007 -0.00079 -0.00072 2.14532 D5 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D6 -2.13233 -0.00006 -0.00009 -0.00091 -0.00100 -2.13333 D7 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D8 3.14150 0.00004 0.00000 0.00003 0.00004 3.14153 D9 -3.14154 -0.00004 -0.00001 0.00000 -0.00001 -3.14155 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 3.09205 0.00004 -0.00026 0.00167 0.00141 3.09346 D12 0.94514 0.00001 -0.00005 0.00046 0.00040 0.94554 D13 -1.09927 0.00005 -0.00002 0.00182 0.00180 -1.09748 D14 -1.03255 0.00003 -0.00018 0.00140 0.00122 -1.03133 D15 3.10373 0.00000 0.00003 0.00018 0.00021 3.10394 D16 1.05932 0.00004 0.00007 0.00154 0.00161 1.06092 D17 1.06331 0.00004 -0.00024 0.00129 0.00105 1.06436 D18 -1.08360 0.00001 -0.00003 0.00007 0.00005 -1.08356 D19 -3.12801 0.00005 0.00001 0.00143 0.00144 -3.12657 D20 -0.95589 0.00009 0.00009 0.00082 0.00091 -0.95498 D21 -3.07870 0.00003 0.00013 0.00028 0.00041 -3.07829 D22 1.16703 0.00008 0.00011 0.00063 0.00074 1.16776 D23 1.08169 0.00002 0.00001 0.00017 0.00018 1.08187 D24 -1.04112 -0.00004 0.00005 -0.00037 -0.00032 -1.04144 D25 -3.07858 0.00000 0.00003 -0.00002 0.00001 -3.07857 D26 -3.12014 0.00002 -0.00003 0.00000 -0.00003 -3.12017 D27 1.04023 -0.00004 0.00001 -0.00054 -0.00053 1.03970 D28 -0.99723 0.00000 -0.00001 -0.00019 -0.00020 -0.99743 D29 0.99550 0.00003 -0.00006 0.00078 0.00072 0.99621 D30 -2.14605 0.00000 -0.00007 0.00079 0.00072 -2.14533 D31 3.12525 0.00002 0.00001 0.00025 0.00026 3.12551 D32 -0.01630 -0.00002 0.00001 0.00026 0.00026 -0.01603 D33 -1.00931 0.00010 0.00009 0.00091 0.00100 -1.00831 D34 2.13233 0.00006 0.00009 0.00091 0.00100 2.13333 D35 -0.94499 -0.00001 0.00005 -0.00051 -0.00046 -0.94545 D36 -3.09189 -0.00004 0.00026 -0.00173 -0.00147 -3.09336 D37 1.09944 -0.00005 0.00002 -0.00187 -0.00186 1.09758 D38 -3.10360 0.00000 -0.00003 -0.00024 -0.00027 -3.10387 D39 1.03268 -0.00003 0.00018 -0.00145 -0.00128 1.03141 D40 -1.05917 -0.00004 -0.00007 -0.00160 -0.00167 -1.06084 D41 1.08373 -0.00001 0.00002 -0.00013 -0.00010 1.08363 D42 -1.06317 -0.00004 0.00024 -0.00134 -0.00111 -1.06428 D43 3.12816 -0.00005 -0.00001 -0.00149 -0.00150 3.12666 D44 3.07883 -0.00003 -0.00013 -0.00033 -0.00046 3.07836 D45 -1.16689 -0.00008 -0.00011 -0.00069 -0.00080 -1.16769 D46 0.95600 -0.00009 -0.00009 -0.00087 -0.00096 0.95504 D47 1.04123 0.00004 -0.00005 0.00032 0.00027 1.04150 D48 3.07870 0.00000 -0.00003 -0.00003 -0.00006 3.07863 D49 -1.08159 -0.00002 -0.00001 -0.00022 -0.00023 -1.08182 D50 -1.04011 0.00004 -0.00002 0.00049 0.00047 -1.03964 D51 0.99736 0.00000 0.00001 0.00013 0.00013 0.99749 D52 3.12025 -0.00002 0.00003 -0.00006 -0.00003 3.12022 D53 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D54 2.11857 0.00011 -0.00022 0.00147 0.00125 2.11982 D55 -2.14169 0.00023 0.00004 0.00258 0.00263 -2.13906 D56 -2.11881 -0.00010 0.00022 -0.00137 -0.00115 -2.11996 D57 -0.00014 0.00000 0.00000 0.00005 0.00006 -0.00008 D58 2.02279 0.00013 0.00026 0.00117 0.00143 2.02422 D59 2.14143 -0.00023 -0.00004 -0.00248 -0.00252 2.13890 D60 -2.02308 -0.00013 -0.00026 -0.00106 -0.00132 -2.02440 D61 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D62 1.85763 -0.00004 -0.00001 0.00187 0.00186 1.85949 D63 -2.31317 -0.00002 -0.00001 0.00221 0.00220 -2.31097 D64 -0.23306 0.00004 -0.00003 0.00326 0.00323 -0.22983 D65 -1.85739 0.00004 0.00001 -0.00196 -0.00195 -1.85934 D66 0.23332 -0.00004 0.00002 -0.00335 -0.00333 0.22999 D67 2.31343 0.00001 0.00000 -0.00230 -0.00230 2.31113 D68 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00004 D69 2.10911 0.00004 -0.00008 0.00061 0.00053 2.10964 D70 -2.10473 0.00005 0.00007 0.00035 0.00042 -2.10431 D71 -2.10931 -0.00004 0.00009 -0.00052 -0.00043 -2.10974 D72 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D73 2.06923 0.00001 0.00015 -0.00021 -0.00006 2.06917 D74 2.10453 -0.00005 -0.00007 -0.00026 -0.00032 2.10421 D75 -2.06946 -0.00001 -0.00015 0.00031 0.00016 -2.06929 D76 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D77 0.38947 -0.00005 0.00007 -0.00555 -0.00548 0.38400 D78 2.44926 -0.00016 0.00037 -0.00676 -0.00638 2.44288 D79 -1.72387 -0.00001 -0.00016 -0.00564 -0.00580 -1.72967 D80 -0.38958 0.00005 -0.00007 0.00559 0.00552 -0.38406 D81 -2.44938 0.00016 -0.00037 0.00680 0.00643 -2.44296 D82 1.72375 0.00001 0.00016 0.00568 0.00584 1.72959 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005901 0.001800 NO RMS Displacement 0.001267 0.001200 NO Predicted change in Energy=-5.055366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627368 0.669687 1.487224 2 6 0 -0.732113 1.294692 0.115481 3 6 0 -0.732111 -1.294643 0.116004 4 6 0 -0.627361 -0.669083 1.487494 5 6 0 0.434882 0.776817 -0.762026 6 1 0 0.337721 1.187740 -1.774576 7 6 0 0.434853 -0.777123 -0.761756 8 1 0 0.337595 -1.188401 -1.774151 9 1 0 -0.713194 -2.387888 0.150525 10 1 0 -0.713197 2.387951 0.149562 11 6 0 -2.038552 -0.778175 -0.556543 12 1 0 -2.103707 -1.168696 -1.580067 13 1 0 -2.903071 -1.169585 -0.012034 14 6 0 -2.038534 0.777952 -0.556891 15 1 0 -2.103621 1.168015 -1.580594 16 1 0 -2.903078 1.169628 -0.012612 17 1 0 -0.558733 -1.276966 2.385587 18 1 0 -0.558751 1.277932 2.385072 19 8 0 1.724857 1.143208 -0.279715 20 8 0 1.724860 -1.143389 -0.279445 21 6 0 2.341774 -0.000026 0.276790 22 1 0 3.402804 -0.000068 -0.001113 23 1 0 2.239573 0.000112 1.371987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511053 0.000000 3 C 2.397876 2.589335 0.000000 4 C 1.338771 2.397875 1.511054 0.000000 5 C 2.489775 1.549223 2.534513 2.877383 0.000000 6 H 3.440801 2.174465 3.298645 3.875600 1.097066 7 C 2.877409 2.534516 1.549224 2.489798 1.553940 8 H 3.875591 3.298595 2.174452 3.440807 2.212678 9 H 3.338098 3.682796 1.093954 2.179253 3.488007 10 H 2.179251 1.093954 3.682796 3.338096 2.178264 11 C 2.874844 2.540704 1.557513 2.486252 2.928840 12 H 3.868785 3.290050 2.184901 3.440805 3.301310 13 H 3.287784 3.286637 2.178325 2.770910 3.936103 14 C 2.486265 1.557511 2.540704 2.874862 2.481909 15 H 3.440808 2.184892 3.290010 3.868778 2.695753 16 H 2.770975 2.178334 3.286680 3.287866 3.443530 17 H 2.145047 3.434657 2.276264 1.086647 3.887514 18 H 1.086647 2.276264 3.434657 2.145046 3.338061 19 O 2.979809 2.493156 3.483734 3.455482 1.425097 20 O 3.455625 3.483808 2.493184 2.979930 2.363074 21 C 3.275587 3.339325 3.339260 3.275546 2.306266 22 H 4.348103 4.334458 4.334416 4.348075 3.160870 23 H 2.946347 3.476444 3.476318 2.946264 2.900723 6 7 8 9 10 6 H 0.000000 7 C 2.212674 0.000000 8 H 2.376141 1.097065 0.000000 9 H 4.194705 2.178264 2.499461 0.000000 10 H 2.499449 3.488010 4.194655 4.775840 0.000000 11 C 3.315886 2.481904 2.701283 2.201749 3.504212 12 H 3.398704 2.695783 2.449084 2.532766 4.192240 13 H 4.377929 3.443522 3.688811 2.511225 4.180637 14 C 2.701346 2.928800 3.315759 3.504213 2.201748 15 H 2.449115 3.301198 3.398484 4.192197 2.532778 16 H 3.688851 3.936094 4.377817 4.180685 2.511213 17 H 4.917861 3.338086 4.256132 2.500701 4.295961 18 H 4.256109 3.887548 4.917862 4.295962 2.500700 19 O 2.039789 2.363079 3.097455 4.312521 2.770880 20 O 3.097375 1.425094 2.039773 2.770877 4.312602 21 C 3.104049 2.306253 3.104082 3.879517 3.879622 22 H 3.735076 3.160874 3.735144 4.760895 4.760966 23 H 3.863724 2.900683 3.863711 3.989153 3.989354 11 12 13 14 15 11 C 0.000000 12 H 1.097430 0.000000 13 H 1.094114 1.760031 0.000000 14 C 1.556127 2.200131 2.199362 0.000000 15 H 2.200130 2.336711 2.926410 1.097431 0.000000 16 H 2.199364 2.926374 2.339213 1.094114 1.760029 17 H 3.330883 4.257355 3.355002 3.882097 4.908687 18 H 3.882072 4.908687 4.151180 3.330898 4.257372 19 O 4.234571 4.657651 5.180578 3.791221 4.043531 20 O 3.791231 4.043536 4.635725 4.234580 4.657558 21 C 4.526280 4.957419 5.381421 4.526298 4.957392 22 H 5.524700 5.846404 6.413420 5.524705 5.846357 23 H 4.756817 5.380038 5.452568 4.756869 5.380062 16 17 18 19 20 16 H 0.000000 17 H 4.151281 0.000000 18 H 3.355069 2.554899 0.000000 19 O 4.635712 4.263316 3.511995 0.000000 20 O 5.180642 3.512127 4.263488 2.286597 0.000000 21 C 5.381479 3.806644 3.806715 1.413247 1.413244 22 H 6.413459 4.797976 4.798029 2.049440 2.049426 23 H 5.452682 3.238646 3.238794 2.073577 2.073584 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633745 0.669493 1.480067 2 6 0 -0.730931 1.294673 0.107849 3 6 0 -0.730870 -1.294662 0.108035 4 6 0 -0.633707 -0.669278 1.480163 5 6 0 0.440902 0.776941 -0.763271 6 1 0 0.349321 1.187993 -1.776288 7 6 0 0.440909 -0.777000 -0.763202 8 1 0 0.349252 -1.188148 -1.776172 9 1 0 -0.712117 -2.387911 0.142518 10 1 0 -0.712231 2.387929 0.142176 11 6 0 -2.033591 -0.778137 -0.571646 12 1 0 -2.093085 -1.168526 -1.595565 13 1 0 -2.901093 -1.169638 -0.031969 14 6 0 -2.033609 0.777990 -0.571792 15 1 0 -2.093053 1.168185 -1.595788 16 1 0 -2.901153 1.169575 -0.032242 17 1 0 -0.570023 -1.277276 2.378542 18 1 0 -0.570100 1.277623 2.378360 19 8 0 1.728186 1.143299 -0.273799 20 8 0 1.728243 -1.143298 -0.273826 21 6 0 2.342049 0.000007 0.285955 22 1 0 3.404597 0.000027 0.013913 23 1 0 2.233804 0.000000 1.380571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400918 1.1622031 1.0594412 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 674.9022984230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000435 0.000005 Ang= -0.05 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) = -500.585707241 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -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 0.000023248 -0.000096937 0.000005090 2 6 -0.000077177 0.000026506 -0.000001482 3 6 -0.000077430 -0.000026840 -0.000001237 4 6 0.000025092 0.000096629 0.000004644 5 6 -0.000024506 -0.000053362 -0.000167797 6 1 0.000002033 -0.000042493 0.000022411 7 6 -0.000024987 0.000053657 -0.000168987 8 1 0.000002142 0.000043062 0.000021884 9 1 0.000004469 0.000022759 -0.000017135 10 1 0.000004562 -0.000022652 -0.000017082 11 6 0.000059573 0.000033514 0.000040951 12 1 -0.000010014 -0.000025651 0.000014076 13 1 0.000006648 -0.000023121 -0.000016763 14 6 0.000059759 -0.000033648 0.000040195 15 1 -0.000010301 0.000025515 0.000014204 16 1 0.000006963 0.000023125 -0.000016245 17 1 0.000011739 -0.000044795 -0.000011918 18 1 0.000012123 0.000044953 -0.000011886 19 8 -0.000127103 0.000131819 0.000146295 20 8 -0.000128322 -0.000132597 0.000148854 21 6 0.000417836 0.000000465 0.000186392 22 1 -0.000082351 0.000000411 -0.000078828 23 1 -0.000073997 -0.000000320 -0.000135636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417836 RMS 0.000083538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134243 RMS 0.000032717 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= -6.33D-06 DEPred=-5.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.5036D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00722 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08779 0.09215 0.10140 0.10351 Eigenvalues --- 0.11746 0.12151 0.12553 0.15302 0.16000 Eigenvalues --- 0.16852 0.18523 0.21835 0.23899 0.24232 Eigenvalues --- 0.25537 0.25941 0.27246 0.28068 0.28839 Eigenvalues --- 0.29996 0.32699 0.32903 0.33020 0.33085 Eigenvalues --- 0.33195 0.33200 0.33362 0.33379 0.33876 Eigenvalues --- 0.34492 0.35559 0.35918 0.36215 0.37132 Eigenvalues --- 0.39083 0.39444 0.52167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.43940985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39716 -0.35712 -0.06348 0.02344 Iteration 1 RMS(Cart)= 0.00122014 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R14 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88895 0.00001 0.00023 0.00015 0.00037 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90801 0.00003 0.00047 0.00003 0.00049 1.90850 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98691 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A23 1.87154 0.00003 0.00003 0.00058 0.00061 1.87216 A24 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A25 1.91151 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90799 0.00003 0.00047 0.00003 0.00050 1.90850 A27 1.98695 -0.00007 -0.00071 -0.00048 -0.00119 1.98576 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A30 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A39 1.90633 -0.00001 -0.00001 -0.00008 -0.00009 1.90624 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00021 1.88506 A46 1.89921 0.00002 -0.00042 0.00048 0.00007 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A48 1.89919 0.00002 -0.00041 0.00049 0.00008 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99622 -0.00002 -0.00039 -0.00017 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00012 0.00011 -0.00001 -3.12551 D3 1.00831 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D4 2.14532 -0.00002 -0.00041 -0.00074 -0.00116 2.14417 D5 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D6 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13429 D7 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D8 3.14153 0.00000 -0.00002 -0.00058 -0.00061 3.14093 D9 -3.14155 0.00000 0.00004 0.00058 0.00061 -3.14093 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.09346 0.00001 0.00082 -0.00020 0.00062 3.09408 D12 0.94554 0.00002 0.00022 0.00022 0.00044 0.94598 D13 -1.09748 0.00002 0.00073 0.00026 0.00099 -1.09649 D14 -1.03133 0.00000 0.00064 -0.00031 0.00033 -1.03100 D15 3.10394 0.00001 0.00004 0.00011 0.00015 3.10409 D16 1.06092 0.00000 0.00055 0.00015 0.00070 1.06162 D17 1.06436 0.00000 0.00065 -0.00030 0.00034 1.06471 D18 -1.08356 0.00001 0.00005 0.00011 0.00016 -1.08339 D19 -3.12657 0.00001 0.00056 0.00015 0.00071 -3.12586 D20 -0.95498 0.00001 0.00025 0.00002 0.00028 -0.95470 D21 -3.07829 0.00000 0.00003 -0.00002 0.00001 -3.07829 D22 1.16776 0.00002 0.00014 0.00031 0.00045 1.16821 D23 1.08187 -0.00001 0.00007 -0.00018 -0.00011 1.08176 D24 -1.04144 -0.00002 -0.00015 -0.00023 -0.00038 -1.04182 D25 -3.07857 0.00000 -0.00004 0.00011 0.00006 -3.07851 D26 -3.12017 -0.00001 0.00004 -0.00024 -0.00020 -3.12037 D27 1.03970 -0.00002 -0.00019 -0.00028 -0.00047 1.03923 D28 -0.99743 0.00001 -0.00008 0.00005 -0.00003 -0.99746 D29 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D30 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D31 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D32 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01543 D33 -1.00831 0.00001 0.00029 0.00008 0.00037 -1.00795 D34 2.13333 0.00000 0.00032 0.00063 0.00096 2.13429 D35 -0.94545 -0.00002 -0.00025 -0.00025 -0.00049 -0.94594 D36 -3.09336 -0.00001 -0.00085 0.00017 -0.00068 -3.09404 D37 1.09758 -0.00002 -0.00076 -0.00029 -0.00105 1.09653 D38 -3.10387 -0.00001 -0.00007 -0.00013 -0.00020 -3.10406 D39 1.03141 0.00000 -0.00067 0.00029 -0.00038 1.03103 D40 -1.06084 0.00000 -0.00058 -0.00018 -0.00075 -1.06159 D41 1.08363 -0.00001 -0.00007 -0.00014 -0.00021 1.08342 D42 -1.06428 0.00000 -0.00067 0.00028 -0.00039 -1.06467 D43 3.12666 -0.00001 -0.00058 -0.00018 -0.00076 3.12590 D44 3.07836 0.00000 -0.00005 0.00000 -0.00005 3.07831 D45 -1.16769 -0.00002 -0.00016 -0.00033 -0.00050 -1.16819 D46 0.95504 -0.00001 -0.00028 -0.00004 -0.00032 0.95473 D47 1.04150 0.00002 0.00013 0.00021 0.00034 1.04184 D48 3.07863 0.00000 0.00002 -0.00012 -0.00010 3.07853 D49 -1.08182 0.00001 -0.00009 0.00017 0.00008 -1.08174 D50 -1.03964 0.00002 0.00017 0.00027 0.00043 -1.03921 D51 0.99749 -0.00001 0.00005 -0.00007 -0.00001 0.99748 D52 3.12022 0.00001 -0.00006 0.00023 0.00017 3.12039 D53 -0.00006 0.00000 0.00002 0.00002 0.00003 -0.00003 D54 2.11982 0.00002 0.00072 -0.00015 0.00057 2.12039 D55 -2.13906 0.00006 0.00093 0.00045 0.00138 -2.13768 D56 -2.11996 -0.00002 -0.00068 0.00019 -0.00049 -2.12045 D57 -0.00008 0.00000 0.00002 0.00002 0.00004 -0.00004 D58 2.02422 0.00004 0.00023 0.00063 0.00085 2.02507 D59 2.13890 -0.00006 -0.00089 -0.00040 -0.00129 2.13761 D60 -2.02440 -0.00004 -0.00018 -0.00057 -0.00076 -2.02515 D61 -0.00010 0.00000 0.00002 0.00003 0.00006 -0.00004 D62 1.85949 0.00002 0.00093 0.00202 0.00295 1.86244 D63 -2.31097 0.00003 0.00110 0.00217 0.00327 -2.30770 D64 -0.22983 0.00003 0.00149 0.00209 0.00358 -0.22625 D65 -1.85934 -0.00002 -0.00097 -0.00207 -0.00304 -1.86237 D66 0.22999 -0.00003 -0.00153 -0.00214 -0.00367 0.22633 D67 2.31113 -0.00003 -0.00114 -0.00222 -0.00336 2.30777 D68 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00002 D69 2.10964 0.00000 0.00030 -0.00020 0.00010 2.10974 D70 -2.10431 0.00000 0.00006 -0.00006 0.00000 -2.10431 D71 -2.10974 0.00000 -0.00027 0.00023 -0.00003 -2.10978 D72 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D73 2.06917 0.00000 -0.00022 0.00016 -0.00006 2.06911 D74 2.10421 0.00000 -0.00002 0.00009 0.00007 2.10427 D75 -2.06929 0.00000 0.00026 -0.00013 0.00014 -2.06916 D76 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D77 0.38400 -0.00007 -0.00257 -0.00362 -0.00619 0.37780 D78 2.44288 -0.00007 -0.00322 -0.00273 -0.00595 2.43693 D79 -1.72967 0.00003 -0.00242 -0.00257 -0.00500 -1.73466 D80 -0.38406 0.00007 0.00259 0.00365 0.00623 -0.37783 D81 -2.44296 0.00007 0.00324 0.00275 0.00599 -2.43696 D82 1.72959 -0.00003 0.00244 0.00260 0.00504 1.73463 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008317 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-1.526243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627707 0.669691 1.487020 2 6 0 -0.732832 1.294663 0.115405 3 6 0 -0.732851 -1.294624 0.115922 4 6 0 -0.627712 -0.669107 1.487287 5 6 0 0.434763 0.776857 -0.761528 6 1 0 0.338691 1.187697 -1.774232 7 6 0 0.434739 -0.777188 -0.761236 8 1 0 0.338619 -1.188408 -1.773780 9 1 0 -0.713960 -2.387909 0.150231 10 1 0 -0.713923 2.387961 0.149279 11 6 0 -2.038924 -0.778116 -0.556868 12 1 0 -2.103864 -1.168868 -1.580336 13 1 0 -2.903592 -1.169710 -0.012642 14 6 0 -2.038906 0.777908 -0.557191 15 1 0 -2.103817 1.168236 -1.580823 16 1 0 -2.903576 1.169748 -0.013146 17 1 0 -0.558297 -1.277129 2.385194 18 1 0 -0.558287 1.278071 2.384685 19 8 0 1.723631 1.143478 -0.276869 20 8 0 1.723617 -1.143662 -0.276496 21 6 0 2.342931 -0.000007 0.277052 22 1 0 3.402811 -0.000063 -0.005143 23 1 0 2.243974 0.000178 1.372418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.397811 2.589287 0.000000 4 C 1.338798 2.397811 1.510949 0.000000 5 C 2.489235 1.549327 2.534615 2.876949 0.000000 6 H 3.440642 2.174933 3.298909 3.875456 1.097082 7 C 2.876961 2.534618 1.549326 2.489244 1.554045 8 H 3.875453 3.298889 2.174926 3.440643 2.212729 9 H 3.338167 3.682785 1.093986 2.179320 3.488068 10 H 2.179320 1.093986 3.682785 3.338167 2.178234 11 C 2.874919 2.540520 1.557323 2.486357 2.928986 12 H 3.868851 3.290023 2.184670 3.440798 3.301654 13 H 3.288166 3.286598 2.178129 2.771284 3.936314 14 C 2.486361 1.557321 2.540522 2.874927 2.482095 15 H 3.440800 2.184667 3.290010 3.868851 2.696072 16 H 2.771305 2.178131 3.286614 3.288197 3.443681 17 H 2.145145 3.434606 2.276043 1.086622 3.886759 18 H 1.086622 2.276044 3.434606 2.145144 3.337068 19 O 2.977343 2.492178 3.483236 3.453480 1.424952 20 O 3.453544 3.483269 2.492192 2.977395 2.363218 21 C 3.276767 3.341050 3.341022 3.276749 2.307221 22 H 4.349735 4.335250 4.335232 4.349722 3.159910 23 H 2.950921 3.480970 3.480916 2.950884 2.903481 6 7 8 9 10 6 H 0.000000 7 C 2.212727 0.000000 8 H 2.376106 1.097081 0.000000 9 H 4.194829 2.178234 2.499709 0.000000 10 H 2.499704 3.488069 4.194808 4.775870 0.000000 11 C 3.316542 2.482091 2.702208 2.201579 3.504043 12 H 3.399569 2.696079 2.450209 2.532342 4.192200 13 H 4.378694 3.443678 3.689700 2.510980 4.180657 14 C 2.702237 2.928972 3.316491 3.504044 2.201579 15 H 2.450230 3.301615 3.399485 4.192185 2.532348 16 H 3.689721 3.936311 4.378648 4.180673 2.510977 17 H 4.917396 3.337078 4.255514 2.500624 4.296094 18 H 4.255506 3.886774 4.917397 4.296094 2.500624 19 O 2.040125 2.363221 3.097854 4.312188 2.769839 20 O 3.097817 1.424951 2.040119 2.769843 4.312221 21 C 3.104091 2.307217 3.104107 3.881075 3.881117 22 H 3.732195 3.159913 3.732226 4.761696 4.761722 23 H 3.865451 2.903465 3.865447 3.993253 3.993336 11 12 13 14 15 11 C 0.000000 12 H 1.097448 0.000000 13 H 1.094155 1.759895 0.000000 14 C 1.556024 2.200223 2.199416 0.000000 15 H 2.200223 2.337104 2.926572 1.097448 0.000000 16 H 2.199416 2.926559 2.339458 1.094155 1.759894 17 H 3.331216 4.257456 3.355825 3.882398 4.908944 18 H 3.882387 4.908942 4.152019 3.331221 4.257462 19 O 4.234118 4.657864 5.179947 3.790635 4.043546 20 O 3.790640 4.043544 4.634799 4.234124 4.657832 21 C 4.527862 4.958842 5.383133 4.527870 4.958836 22 H 5.524694 5.845580 6.413957 5.524697 5.845565 23 H 4.761418 5.384154 5.457514 4.761441 5.384169 16 17 18 19 20 16 H 0.000000 17 H 4.152057 0.000000 18 H 3.355847 2.555200 0.000000 19 O 4.634791 4.260648 3.508438 0.000000 20 O 5.179975 3.508496 4.260723 2.287141 0.000000 21 C 5.383156 3.806892 3.806923 1.413477 1.413475 22 H 6.413971 4.799478 4.799500 2.049674 2.049668 23 H 5.457559 3.241906 3.241969 2.073171 2.073176 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099827 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632576 0.669446 1.479889 2 6 0 -0.731225 1.294646 0.107897 3 6 0 -0.731197 -1.294641 0.107980 4 6 0 -0.632558 -0.669352 1.479931 5 6 0 0.440515 0.777008 -0.763591 6 1 0 0.349226 1.188016 -1.776669 7 6 0 0.440519 -0.777037 -0.763559 8 1 0 0.349196 -1.188089 -1.776616 9 1 0 -0.712449 -2.387931 0.142195 10 1 0 -0.712496 2.387938 0.142043 11 6 0 -2.034084 -0.778044 -0.570894 12 1 0 -2.094174 -1.168625 -1.594723 13 1 0 -2.901308 -1.169744 -0.030830 14 6 0 -2.034093 0.777980 -0.570956 15 1 0 -2.094168 1.168479 -1.594818 16 1 0 -2.901333 1.169714 -0.030941 17 1 0 -0.567380 -1.277524 2.378055 18 1 0 -0.567414 1.277676 2.377975 19 8 0 1.727070 1.143571 -0.272779 20 8 0 1.727097 -1.143570 -0.272790 21 6 0 2.343763 0.000004 0.283873 22 1 0 3.404966 0.000014 0.006694 23 1 0 2.239627 0.000003 1.378759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623278 1.0593467 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 674.9088758900 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000236 0.000003 Ang= -0.03 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) = -500.585709199 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014327 -0.000122166 0.000036988 2 6 -0.000010582 0.000040979 -0.000101556 3 6 -0.000011085 -0.000041221 -0.000101611 4 6 0.000014557 0.000122296 0.000036868 5 6 -0.000046009 -0.000167191 -0.000032825 6 1 -0.000001601 -0.000024797 0.000026124 7 6 -0.000045861 0.000167615 -0.000033446 8 1 -0.000001437 0.000025108 0.000025909 9 1 0.000003111 0.000043313 0.000003960 10 1 0.000002967 -0.000043371 0.000003999 11 6 -0.000019386 -0.000026579 0.000028270 12 1 -0.000003011 0.000002563 0.000007354 13 1 0.000014936 0.000007290 -0.000019213 14 6 -0.000019394 0.000026385 0.000028041 15 1 -0.000003085 -0.000002604 0.000007416 16 1 0.000014961 -0.000007290 -0.000019106 17 1 0.000004099 -0.000033795 0.000014009 18 1 0.000004172 0.000033793 0.000013893 19 8 0.000066210 0.000092772 0.000070487 20 8 0.000065536 -0.000093313 0.000071749 21 6 -0.000025829 0.000000362 -0.000002604 22 1 -0.000044723 0.000000129 -0.000008027 23 1 0.000027127 -0.000000279 -0.000056679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167615 RMS 0.000050623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111098 RMS 0.000021343 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= -1.96D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1674D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06882 Eigenvalues --- 0.07492 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08443 0.08791 0.09271 0.10145 0.10579 Eigenvalues --- 0.11747 0.12150 0.12699 0.15076 0.16000 Eigenvalues --- 0.16846 0.18526 0.21788 0.24094 0.24231 Eigenvalues --- 0.25537 0.25926 0.27385 0.28068 0.28674 Eigenvalues --- 0.30307 0.32829 0.32903 0.33020 0.33154 Eigenvalues --- 0.33195 0.33211 0.33379 0.33385 0.33903 Eigenvalues --- 0.34226 0.35736 0.35931 0.36215 0.37029 Eigenvalues --- 0.39096 0.39561 0.52344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57410786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34927 -0.40265 0.04057 0.01282 -0.00001 Iteration 1 RMS(Cart)= 0.00072238 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A28 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A39 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D5 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14071 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09408 0.00001 0.00017 0.00005 0.00022 3.09430 D12 0.94598 0.00002 0.00013 0.00015 0.00028 0.94626 D13 -1.09649 0.00000 0.00025 -0.00006 0.00019 -1.09629 D14 -1.03100 -0.00001 0.00008 -0.00017 -0.00008 -1.03108 D15 3.10409 0.00000 0.00004 -0.00007 -0.00003 3.10406 D16 1.06162 -0.00002 0.00016 -0.00028 -0.00011 1.06151 D17 1.06471 -0.00001 0.00009 -0.00005 0.00005 1.06476 D18 -1.08339 0.00000 0.00005 0.00005 0.00011 -1.08329 D19 -3.12586 -0.00002 0.00017 -0.00015 0.00002 -3.12584 D20 -0.95470 -0.00001 0.00005 -0.00005 0.00000 -0.95470 D21 -3.07829 0.00000 -0.00003 0.00005 0.00001 -3.07827 D22 1.16821 0.00000 0.00013 -0.00006 0.00007 1.16828 D23 1.08176 -0.00002 -0.00005 -0.00011 -0.00016 1.08160 D24 -1.04182 -0.00001 -0.00014 -0.00001 -0.00015 -1.04197 D25 -3.07851 -0.00001 0.00003 -0.00012 -0.00009 -3.07860 D26 -3.12037 -0.00001 -0.00008 0.00001 -0.00006 -3.12044 D27 1.03923 0.00000 -0.00016 0.00011 -0.00005 1.03918 D28 -0.99746 0.00000 0.00001 0.00000 0.00001 -0.99745 D29 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D30 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D31 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D32 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D34 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D35 -0.94594 -0.00002 -0.00015 -0.00016 -0.00031 -0.94625 D36 -3.09404 -0.00001 -0.00019 -0.00006 -0.00025 -3.09429 D37 1.09653 0.00000 -0.00027 0.00005 -0.00022 1.09631 D38 -3.10406 0.00000 -0.00005 0.00006 0.00001 -3.10406 D39 1.03103 0.00001 -0.00009 0.00016 0.00006 1.03109 D40 -1.06159 0.00002 -0.00018 0.00027 0.00009 -1.06150 D41 1.08342 0.00000 -0.00007 -0.00006 -0.00013 1.08330 D42 -1.06467 0.00001 -0.00011 0.00003 -0.00007 -1.06475 D43 3.12590 0.00002 -0.00019 0.00014 -0.00005 3.12585 D44 3.07831 0.00000 0.00002 -0.00006 -0.00003 3.07828 D45 -1.16819 0.00000 -0.00014 0.00005 -0.00010 -1.16828 D46 0.95473 0.00001 -0.00006 0.00004 -0.00002 0.95471 D47 1.04184 0.00001 0.00013 0.00000 0.00013 1.04197 D48 3.07853 0.00001 -0.00004 0.00011 0.00007 3.07860 D49 -1.08174 0.00002 0.00005 0.00010 0.00015 -1.08160 D50 -1.03921 0.00000 0.00015 -0.00012 0.00003 -1.03918 D51 0.99748 0.00000 -0.00002 -0.00001 -0.00003 0.99745 D52 3.12039 0.00001 0.00007 -0.00002 0.00005 3.12044 D53 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 2.12039 0.00000 0.00015 -0.00005 0.00011 2.12050 D55 -2.13768 0.00001 0.00038 -0.00001 0.00037 -2.13731 D56 -2.12045 0.00000 -0.00013 0.00007 -0.00006 -2.12052 D57 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 D58 2.02507 0.00001 0.00023 0.00005 0.00029 2.02536 D59 2.13761 -0.00001 -0.00035 0.00003 -0.00032 2.13729 D60 -2.02515 -0.00001 -0.00021 -0.00002 -0.00023 -2.02539 D61 -0.00004 0.00000 0.00002 0.00002 0.00003 -0.00001 D62 1.86244 0.00002 0.00083 0.00090 0.00173 1.86417 D63 -2.30770 0.00001 0.00090 0.00079 0.00170 -2.30600 D64 -0.22625 0.00001 0.00098 0.00078 0.00176 -0.22449 D65 -1.86237 -0.00002 -0.00085 -0.00092 -0.00178 -1.86415 D66 0.22633 -0.00001 -0.00100 -0.00081 -0.00181 0.22451 D67 2.30777 -0.00001 -0.00093 -0.00082 -0.00175 2.30602 D68 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D69 2.10974 -0.00001 0.00001 0.00000 0.00001 2.10975 D70 -2.10431 -0.00001 -0.00001 -0.00008 -0.00009 -2.10440 D71 -2.10978 0.00001 0.00001 0.00002 0.00003 -2.10975 D72 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D73 2.06911 0.00000 -0.00001 -0.00007 -0.00008 2.06904 D74 2.10427 0.00001 0.00003 0.00010 0.00012 2.10440 D75 -2.06916 0.00000 0.00003 0.00008 0.00011 -2.06904 D76 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D77 0.37780 0.00000 -0.00170 -0.00126 -0.00296 0.37484 D78 2.43693 -0.00001 -0.00160 -0.00146 -0.00306 2.43386 D79 -1.73466 -0.00003 -0.00126 -0.00185 -0.00311 -1.73777 D80 -0.37783 0.00001 0.00171 0.00128 0.00298 -0.37485 D81 -2.43696 0.00001 0.00161 0.00147 0.00309 -2.43387 D82 1.73463 0.00003 0.00127 0.00187 0.00314 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005566 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.140266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628011 0.669662 1.487065 2 6 0 -0.733183 1.294572 0.115346 3 6 0 -0.733212 -1.294539 0.115859 4 6 0 -0.628028 -0.669087 1.487330 5 6 0 0.434768 0.776733 -0.761079 6 1 0 0.339203 1.187438 -1.773858 7 6 0 0.434747 -0.777074 -0.760775 8 1 0 0.339161 -1.188172 -1.773393 9 1 0 -0.714262 -2.387780 0.150138 10 1 0 -0.714206 2.387827 0.149192 11 6 0 -2.039167 -0.778091 -0.557084 12 1 0 -2.103960 -1.168834 -1.580566 13 1 0 -2.903937 -1.169719 -0.013084 14 6 0 -2.039148 0.777888 -0.557393 15 1 0 -2.103930 1.168224 -1.581031 16 1 0 -2.903911 1.169753 -0.013552 17 1 0 -0.558408 -1.277299 2.385127 18 1 0 -0.558375 1.278228 2.384620 19 8 0 1.723191 1.143733 -0.275470 20 8 0 1.723166 -1.143919 -0.275042 21 6 0 2.343465 0.000003 0.276997 22 1 0 3.402645 -0.000063 -0.007639 23 1 0 2.246919 0.000211 1.372495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 C 2.488998 1.549318 2.534435 2.876678 0.000000 6 H 3.440525 2.174990 3.298683 3.875251 1.097057 7 C 2.876679 2.534436 1.549319 2.489002 1.553806 8 H 3.875249 3.298678 2.174988 3.440526 2.212413 9 H 3.338078 3.682565 1.093943 2.179318 3.487797 10 H 2.179317 1.093943 3.682565 3.338078 2.178155 11 C 2.875046 2.540411 1.557269 2.486528 2.929069 12 H 3.868960 3.289911 2.184630 3.440946 3.301807 13 H 3.288405 3.286548 2.178130 2.771576 3.936385 14 C 2.486529 1.557269 2.540411 2.875046 2.482288 15 H 3.440947 2.184630 3.289910 3.868959 2.696401 16 H 2.771581 2.178131 3.286550 3.288407 3.443841 17 H 2.145231 3.434672 2.276056 1.086650 3.886394 18 H 1.086650 2.276056 3.434672 2.145231 3.336653 19 O 2.976478 2.491839 3.483134 3.452827 1.424969 20 O 3.452843 3.483144 2.491844 2.976497 2.363282 21 C 3.277557 3.341826 3.341818 3.277554 2.307387 22 H 4.350731 4.335467 4.335462 4.350730 3.159014 23 H 2.954068 3.483792 3.483776 2.954060 2.904998 6 7 8 9 10 6 H 0.000000 7 C 2.212413 0.000000 8 H 2.375610 1.097057 0.000000 9 H 4.194488 2.178156 2.499747 0.000000 10 H 2.499745 3.487797 4.194482 4.775607 0.000000 11 C 3.316698 2.482286 2.702595 2.201507 3.503909 12 H 3.399768 2.696399 2.450795 2.532277 4.192054 13 H 4.378866 3.443839 3.690083 2.510974 4.180597 14 C 2.702605 2.929066 3.316685 3.503909 2.201508 15 H 2.450807 3.301801 3.399750 4.192051 2.532279 16 H 3.690092 3.936384 4.378854 4.180598 2.510975 17 H 4.917092 3.336658 4.255216 2.500527 4.296141 18 H 4.255212 3.886396 4.917090 4.296141 2.500526 19 O 2.040220 2.363283 3.097917 4.312065 2.769297 20 O 3.097907 1.424969 2.040217 2.769301 4.312074 21 C 3.103719 2.307385 3.103723 3.881663 3.881673 22 H 3.730196 3.159015 3.730204 4.761829 4.761835 23 H 3.866320 2.904993 3.866317 3.995655 3.995678 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200183 2.337059 2.926508 1.097449 0.000000 16 H 2.199388 2.926507 2.339473 1.094137 1.759819 17 H 3.331434 4.257607 3.356262 3.882629 4.909138 18 H 3.882629 4.909139 4.152480 3.331437 4.257609 19 O 4.234152 4.658146 5.179886 3.790582 4.043754 20 O 3.790584 4.043749 4.634584 4.234155 4.658141 21 C 4.528640 4.959467 5.384016 4.528644 4.959470 22 H 5.524538 5.844897 6.414132 5.524540 5.844897 23 H 4.764406 5.386779 5.460759 4.764412 5.386786 16 17 18 19 20 16 H 0.000000 17 H 4.152482 0.000000 18 H 3.356268 2.555527 0.000000 19 O 4.634581 4.259797 3.507095 0.000000 20 O 5.179893 3.507117 4.259815 2.287652 0.000000 21 C 5.384022 3.807438 3.807442 1.413534 1.413533 22 H 6.414136 4.800688 4.800689 2.049529 2.049526 23 H 5.460770 3.244583 3.244596 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632219 0.669389 1.479894 2 6 0 -0.731379 1.294556 0.107845 3 6 0 -0.731372 -1.294555 0.107871 4 6 0 -0.632217 -0.669359 1.479908 5 6 0 0.440415 0.776898 -0.763543 6 1 0 0.349289 1.187792 -1.776655 7 6 0 0.440416 -0.776908 -0.763532 8 1 0 0.349281 -1.187817 -1.776637 9 1 0 -0.712556 -2.387802 0.142027 10 1 0 -0.712567 2.387805 0.141979 11 6 0 -2.034368 -0.777999 -0.570699 12 1 0 -2.094663 -1.168550 -1.594530 13 1 0 -2.901511 -1.169742 -0.030574 14 6 0 -2.034372 0.777980 -0.570716 15 1 0 -2.094666 1.168508 -1.594556 16 1 0 -2.901518 1.169731 -0.030602 17 1 0 -0.566529 -1.277739 2.377887 18 1 0 -0.566532 1.277788 2.377861 19 8 0 1.726688 1.143826 -0.272216 20 8 0 1.726697 -1.143826 -0.272218 21 6 0 2.344550 0.000001 0.282753 22 1 0 3.404968 0.000004 0.002768 23 1 0 2.243197 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 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 674.9066089014 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000088 0.000002 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000000898 -0.000043697 0.000021234 2 6 0.000002553 0.000024145 -0.000058613 3 6 0.000002083 -0.000024253 -0.000058707 4 6 0.000001599 0.000043738 0.000021178 5 6 -0.000056016 -0.000081954 -0.000014236 6 1 -0.000008399 -0.000006872 0.000005186 7 6 -0.000055951 0.000081926 -0.000014484 8 1 -0.000008460 0.000006960 0.000005127 9 1 0.000002436 0.000015267 0.000005293 10 1 0.000002288 -0.000015247 0.000005284 11 6 -0.000011670 -0.000031937 0.000011131 12 1 0.000003082 0.000002700 0.000004476 13 1 0.000009770 0.000003229 -0.000003646 14 6 -0.000011634 0.000031833 0.000010995 15 1 0.000003125 -0.000002630 0.000004492 16 1 0.000009812 -0.000003210 -0.000003603 17 1 0.000001182 -0.000010998 0.000005493 18 1 0.000001109 0.000010996 0.000005491 19 8 0.000045557 -0.000012159 0.000043506 20 8 0.000045142 0.000011937 0.000043876 21 6 -0.000004549 0.000000176 -0.000061595 22 1 0.000015912 0.000000100 0.000024754 23 1 0.000010132 -0.000000050 -0.000002634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081954 RMS 0.000026892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066662 RMS 0.000011613 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= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07564 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08784 0.09667 0.10147 0.10449 Eigenvalues --- 0.11750 0.12153 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24230 0.24781 Eigenvalues --- 0.25537 0.25809 0.27420 0.28067 0.28578 Eigenvalues --- 0.30131 0.32888 0.32903 0.33020 0.33195 Eigenvalues --- 0.33195 0.33229 0.33339 0.33379 0.33905 Eigenvalues --- 0.34493 0.35086 0.35938 0.36215 0.36341 Eigenvalues --- 0.39101 0.39350 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19222178D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12535 -0.02651 -0.18767 0.08305 0.00578 Iteration 1 RMS(Cart)= 0.00014391 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D3 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00009 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D13 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09629 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D20 -0.95470 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00005 -0.00001 -0.00005 -0.94630 D36 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03109 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D41 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D43 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D55 -2.13731 0.00000 -0.00003 0.00011 0.00007 -2.13724 D56 -2.12052 0.00000 0.00004 0.00000 0.00004 -2.12048 D57 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D58 2.02536 0.00000 0.00000 0.00011 0.00011 2.02547 D59 2.13729 0.00000 0.00004 -0.00010 -0.00006 2.13723 D60 -2.02539 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D63 -2.30600 0.00001 0.00028 0.00010 0.00039 -2.30561 D64 -0.22449 0.00000 0.00024 0.00015 0.00040 -0.22409 D65 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D66 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D67 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43386 0.00001 -0.00034 -0.00008 -0.00042 2.43344 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 -2.43387 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00029 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.973289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,18) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0768 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2597 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0766 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,17) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,17) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3557 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,19) 113.7503 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(7,5,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,7,20) 113.7507 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9965 -DE/DX = 0.0 ! ! A29 A(5,7,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(8,7,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8463 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1267 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7488 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 122.8245 -DE/DX = 0.0 ! ! D5 D(18,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(18,1,2,14) -122.3 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 179.9499 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.2906 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2168 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -62.813 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0765 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8497 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 60.8199 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.006 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0677 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0976 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9378 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.971 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7006 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3907 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7878 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5407 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1495 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(7,3,4,17) -122.8247 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D32 D(9,3,4,17) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(11,3,4,17) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2162 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2899 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 62.8138 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.8494 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0769 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -60.8194 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0683 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.0055 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0983 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3723 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9376 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7006 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3907 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.9709 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5406 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1496 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0004 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4956 -DE/DX = 0.0 ! ! D55 D(2,5,7,20) -122.459 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4966 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0006 -DE/DX = 0.0 ! ! D58 D(6,5,7,20) 116.0447 -DE/DX = 0.0 ! ! D59 D(19,5,7,3) 122.4579 -DE/DX = 0.0 ! ! D60 D(19,5,7,8) -116.0461 -DE/DX = 0.0 ! ! D61 D(19,5,7,20) -0.0008 -DE/DX = 0.0 ! ! D62 D(2,5,19,21) 106.8091 -DE/DX = 0.0 ! ! D63 D(6,5,19,21) -132.1241 -DE/DX = 0.0 ! ! D64 D(7,5,19,21) -12.8624 -DE/DX = 0.0 ! ! D65 D(3,7,20,21) -106.8079 -DE/DX = 0.0 ! ! D66 D(5,7,20,21) 12.8637 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 132.1253 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8796 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5732 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8798 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5471 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5474 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) 21.4767 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 139.4501 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -99.5671 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -139.4507 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628011 0.669662 1.487065 2 6 0 -0.733183 1.294572 0.115346 3 6 0 -0.733212 -1.294539 0.115859 4 6 0 -0.628028 -0.669087 1.487330 5 6 0 0.434768 0.776733 -0.761079 6 1 0 0.339203 1.187438 -1.773858 7 6 0 0.434747 -0.777074 -0.760775 8 1 0 0.339161 -1.188172 -1.773393 9 1 0 -0.714262 -2.387780 0.150138 10 1 0 -0.714206 2.387827 0.149192 11 6 0 -2.039167 -0.778091 -0.557084 12 1 0 -2.103960 -1.168834 -1.580566 13 1 0 -2.903937 -1.169719 -0.013084 14 6 0 -2.039148 0.777888 -0.557393 15 1 0 -2.103930 1.168224 -1.581031 16 1 0 -2.903911 1.169753 -0.013552 17 1 0 -0.558408 -1.277299 2.385127 18 1 0 -0.558375 1.278228 2.384620 19 8 0 1.723191 1.143733 -0.275470 20 8 0 1.723166 -1.143919 -0.275042 21 6 0 2.343465 0.000003 0.276997 22 1 0 3.402645 -0.000063 -0.007639 23 1 0 2.246919 0.000211 1.372495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 C 2.488998 1.549318 2.534435 2.876678 0.000000 6 H 3.440525 2.174990 3.298683 3.875251 1.097057 7 C 2.876679 2.534436 1.549319 2.489002 1.553806 8 H 3.875249 3.298678 2.174988 3.440526 2.212413 9 H 3.338078 3.682565 1.093943 2.179318 3.487797 10 H 2.179317 1.093943 3.682565 3.338078 2.178155 11 C 2.875046 2.540411 1.557269 2.486528 2.929069 12 H 3.868960 3.289911 2.184630 3.440946 3.301807 13 H 3.288405 3.286548 2.178130 2.771576 3.936385 14 C 2.486529 1.557269 2.540411 2.875046 2.482288 15 H 3.440947 2.184630 3.289910 3.868959 2.696401 16 H 2.771581 2.178131 3.286550 3.288407 3.443841 17 H 2.145231 3.434672 2.276056 1.086650 3.886394 18 H 1.086650 2.276056 3.434672 2.145231 3.336653 19 O 2.976478 2.491839 3.483134 3.452827 1.424969 20 O 3.452843 3.483144 2.491844 2.976497 2.363282 21 C 3.277557 3.341826 3.341818 3.277554 2.307387 22 H 4.350731 4.335467 4.335462 4.350730 3.159014 23 H 2.954068 3.483792 3.483776 2.954060 2.904998 6 7 8 9 10 6 H 0.000000 7 C 2.212413 0.000000 8 H 2.375610 1.097057 0.000000 9 H 4.194488 2.178156 2.499747 0.000000 10 H 2.499745 3.487797 4.194482 4.775607 0.000000 11 C 3.316698 2.482286 2.702595 2.201507 3.503909 12 H 3.399768 2.696399 2.450795 2.532277 4.192054 13 H 4.378866 3.443839 3.690083 2.510974 4.180597 14 C 2.702605 2.929066 3.316685 3.503909 2.201508 15 H 2.450807 3.301801 3.399750 4.192051 2.532279 16 H 3.690092 3.936384 4.378854 4.180598 2.510975 17 H 4.917092 3.336658 4.255216 2.500527 4.296141 18 H 4.255212 3.886396 4.917090 4.296141 2.500526 19 O 2.040220 2.363283 3.097917 4.312065 2.769297 20 O 3.097907 1.424969 2.040217 2.769301 4.312074 21 C 3.103719 2.307385 3.103723 3.881663 3.881673 22 H 3.730196 3.159015 3.730204 4.761829 4.761835 23 H 3.866320 2.904993 3.866317 3.995655 3.995678 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200183 2.337059 2.926508 1.097449 0.000000 16 H 2.199388 2.926507 2.339473 1.094137 1.759819 17 H 3.331434 4.257607 3.356262 3.882629 4.909138 18 H 3.882629 4.909139 4.152480 3.331437 4.257609 19 O 4.234152 4.658146 5.179886 3.790582 4.043754 20 O 3.790584 4.043749 4.634584 4.234155 4.658141 21 C 4.528640 4.959467 5.384016 4.528644 4.959470 22 H 5.524538 5.844897 6.414132 5.524540 5.844897 23 H 4.764406 5.386779 5.460759 4.764412 5.386786 16 17 18 19 20 16 H 0.000000 17 H 4.152482 0.000000 18 H 3.356268 2.555527 0.000000 19 O 4.634581 4.259797 3.507095 0.000000 20 O 5.179893 3.507117 4.259815 2.287652 0.000000 21 C 5.384022 3.807438 3.807442 1.413534 1.413533 22 H 6.414136 4.800688 4.800689 2.049529 2.049526 23 H 5.460770 3.244583 3.244596 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632219 0.669389 1.479894 2 6 0 -0.731379 1.294556 0.107845 3 6 0 -0.731372 -1.294555 0.107871 4 6 0 -0.632217 -0.669359 1.479908 5 6 0 0.440415 0.776898 -0.763543 6 1 0 0.349289 1.187792 -1.776655 7 6 0 0.440416 -0.776908 -0.763532 8 1 0 0.349281 -1.187817 -1.776637 9 1 0 -0.712556 -2.387802 0.142027 10 1 0 -0.712567 2.387805 0.141979 11 6 0 -2.034368 -0.777999 -0.570699 12 1 0 -2.094663 -1.168550 -1.594530 13 1 0 -2.901511 -1.169742 -0.030574 14 6 0 -2.034372 0.777980 -0.570716 15 1 0 -2.094666 1.168508 -1.594556 16 1 0 -2.901518 1.169731 -0.030602 17 1 0 -0.566529 -1.277739 2.377887 18 1 0 -0.566532 1.277788 2.377861 19 8 0 1.726688 1.143826 -0.272216 20 8 0 1.726697 -1.143826 -0.272218 21 6 0 2.344550 0.000001 0.282753 22 1 0 3.404968 0.000004 0.002768 23 1 0 2.243197 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 -0.026687 0.005960 2 C 0.360505 5.082383 0.008009 -0.045469 0.343219 -0.064674 3 C -0.045469 0.008009 5.082385 0.360506 -0.048107 0.002838 4 C 0.664726 -0.045469 0.360506 4.941697 -0.028431 0.000872 5 C -0.026687 0.343219 -0.048107 -0.028431 4.892630 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627301 7 C -0.028432 -0.048107 0.343218 -0.026687 0.331143 -0.034798 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034798 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030771 -0.043914 0.327552 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043914 -0.030771 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 18 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 19 O 0.005344 -0.049862 0.000023 -0.000935 0.246286 -0.041649 20 O -0.000935 0.000024 -0.049861 0.005344 -0.036360 0.002296 21 C 0.001171 0.000408 0.000408 0.001171 -0.059602 0.006308 22 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 23 H 0.001422 0.002649 0.002649 0.001422 0.001235 -0.000527 7 8 9 10 11 12 1 C -0.028432 0.000872 0.006232 -0.036686 -0.030771 0.000968 2 C -0.048107 0.002838 0.000148 0.369219 -0.043914 0.001133 3 C 0.343218 -0.064674 0.369219 0.000148 0.327552 -0.036319 4 C -0.026687 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331143 -0.034798 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034798 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892628 0.365726 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365726 0.627300 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111681 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605968 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367222 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 18 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 19 O -0.036360 0.002296 -0.000065 0.000432 0.000215 0.000001 20 O 0.246286 -0.041649 0.000432 -0.000065 0.002811 0.000069 21 C -0.059601 0.006309 -0.000365 -0.000365 -0.000047 -0.000008 22 H 0.003252 0.000260 -0.000004 -0.000004 0.000014 0.000000 23 H 0.001235 -0.000527 0.000090 0.000090 -0.000086 -0.000003 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 -0.047095 0.367828 2 C 0.001518 0.327552 -0.036319 -0.025572 0.005446 -0.042708 3 C -0.025572 -0.043914 0.001133 0.001518 -0.042708 0.005446 4 C -0.004543 -0.030771 0.000968 0.002201 0.367828 -0.047095 5 C 0.000220 -0.033795 -0.005205 0.003783 0.000063 0.002309 6 H 0.000020 0.000160 0.006535 -0.000230 0.000019 -0.000173 7 C 0.003783 -0.016249 0.001435 0.000220 0.002309 0.000063 8 H -0.000230 0.000491 -0.000441 0.000020 -0.000173 0.000019 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.005661 -0.000137 10 H -0.000133 -0.036562 -0.001858 -0.002562 -0.000137 -0.005661 11 C 0.367222 0.351543 -0.032473 -0.030269 0.003026 -0.000116 12 H -0.036783 -0.032473 -0.008683 0.004279 -0.000170 0.000018 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000506 -0.000009 14 C -0.030269 5.111680 0.360620 0.367223 -0.000116 0.003026 15 H 0.004279 0.360620 0.605968 -0.036783 0.000018 -0.000170 16 H -0.009863 0.367223 -0.036783 0.583397 -0.000009 0.000506 17 H 0.000506 -0.000116 0.000018 -0.000009 0.592201 -0.006758 18 H -0.000009 0.003026 -0.000170 0.000506 -0.006758 0.592201 19 O 0.000001 0.002811 0.000069 -0.000061 -0.000027 0.000132 20 O -0.000061 0.000215 0.000001 0.000001 0.000132 -0.000027 21 C 0.000002 -0.000047 -0.000008 0.000002 -0.000082 -0.000082 22 H 0.000000 0.000014 0.000000 0.000000 -0.000003 -0.000003 23 H 0.000001 -0.000086 -0.000003 0.000001 0.000313 0.000313 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 C 0.246286 -0.036360 -0.059602 0.003252 0.001235 6 H -0.041649 0.002296 0.006308 0.000260 -0.000527 7 C -0.036360 0.246286 -0.059601 0.003252 0.001235 8 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 9 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 10 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 11 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 12 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 13 H 0.000001 -0.000061 0.000002 0.000000 0.000001 14 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 15 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 16 H -0.000061 0.000001 0.000002 0.000000 0.000001 17 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 18 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 C 0.129724 6 H 0.133402 7 C 0.129724 8 H 0.133402 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 H 0.131078 18 H 0.131078 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016119 4 C 0.017080 5 C 0.263126 7 C 0.263126 11 C 0.006286 14 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0001 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066089014D+02 E-N=-2.515053748282D+03 KE= 4.960199757503D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C9H12O2|ZW4415|13- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.6280112628,0.6696615148,1.487 0647558|C,-0.7331827931,1.2945719567,0.115345934|C,-0.7332122473,-1.29 45387178,0.1158591629|C,-0.6280284281,-0.6690872446,1.4873301801|C,0.4 347683774,0.7767325092,-0.7610785811|H,0.3392032347,1.187437547,-1.773 8580011|C,0.4347473683,-0.7770736385,-0.7607754817|H,0.3391611494,-1.1 881719163,-1.7733931632|H,-0.714262499,-2.3877803368,0.1501379797|H,-0 .7142059167,2.3878265739,0.1491921189|C,-2.039166543,-0.7780909671,-0. 5570835312|H,-2.1039598039,-1.1688339868,-1.5805659321|H,-2.9039368816 ,-1.1697193879,-0.0130843887|C,-2.0391481334,0.777887931,-0.5573930484 |H,-2.1039302548,1.1682244878,-1.5810312494|H,-2.9039106803,1.16975324 58,-0.0135521128|H,-0.5584083705,-1.2772991522,2.3851268997|H,-0.55837 53641,1.2782276629,2.384620182|O,1.7231905353,1.1437329267,-0.27547024 49|O,1.7231662329,-1.1439186641,-0.2750417633|C,2.3434653333,0.0000034 083,0.2769972573|H,3.4026445408,-0.0000628417,-0.007639243|H,2.2469194 068,0.0002110898,1.3724952704||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.5857096|RMSD=4.350e-009|RMSF=2.689e-005|Dipole=-0.6590031,0.000012 7,0.0375648|Quadrupole=-0.6953978,-1.3340935,2.0294913,0.0002748,1.460 8251,0.0006067|PG=C01 [X(C9H12O2)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 6 minutes 21.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:20:07 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_OPT_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6280112628,0.6696615148,1.4870647558 C,0,-0.7331827931,1.2945719567,0.115345934 C,0,-0.7332122473,-1.2945387178,0.1158591629 C,0,-0.6280284281,-0.6690872446,1.4873301801 C,0,0.4347683774,0.7767325092,-0.7610785811 H,0,0.3392032347,1.187437547,-1.7738580011 C,0,0.4347473683,-0.7770736385,-0.7607754817 H,0,0.3391611494,-1.1881719163,-1.7733931632 H,0,-0.714262499,-2.3877803368,0.1501379797 H,0,-0.7142059167,2.3878265739,0.1491921189 C,0,-2.039166543,-0.7780909671,-0.5570835312 H,0,-2.1039598039,-1.1688339868,-1.5805659321 H,0,-2.9039368816,-1.1697193879,-0.0130843887 C,0,-2.0391481334,0.777887931,-0.5573930484 H,0,-2.1039302548,1.1682244878,-1.5810312494 H,0,-2.9039106803,1.1697532458,-0.0135521128 H,0,-0.5584083705,-1.2772991522,2.3851268997 H,0,-0.5583753641,1.2782276629,2.384620182 O,0,1.7231905353,1.1437329267,-0.2754702449 O,0,1.7231662329,-1.1439186641,-0.2750417633 C,0,2.3434653333,0.0000034083,0.2769972573 H,0,3.4026445408,-0.0000628417,-0.007639243 H,0,2.2469194068,0.0002110898,1.3724952704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.8343 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 106.0768 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.8346 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 106.0766 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.3557 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 113.7503 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 107.2745 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 109.3555 calculate D2E/DX2 analytically ! ! A27 A(3,7,20) 113.7507 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(5,7,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(8,7,20) 107.2743 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.98 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(5,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -57.1267 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.7488 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,5) 122.8245 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,10) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,14) -122.3 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 179.9499 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -179.9497 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 177.2906 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 54.2168 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -62.813 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -59.0765 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.8497 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 60.8199 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 61.006 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -62.0677 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0976 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7006 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.3721 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.9378 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 61.971 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -59.7006 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -176.3907 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.7878 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.5407 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.1495 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 57.1264 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,17) -122.8247 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.0751 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,17) -0.876 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.749 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,17) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -54.2162 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) -177.2899 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 62.8138 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -177.8494 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 59.0769 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -60.8194 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 62.0683 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -61.0055 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0983 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.3723 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.9376 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7007 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 59.7006 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 176.3907 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -61.9709 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.5406 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.1496 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.7879 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 121.4956 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,20) -122.459 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -121.4966 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,20) 116.0447 calculate D2E/DX2 analytically ! ! D59 D(19,5,7,3) 122.4579 calculate D2E/DX2 analytically ! ! D60 D(19,5,7,8) -116.0461 calculate D2E/DX2 analytically ! ! D61 D(19,5,7,20) -0.0008 calculate D2E/DX2 analytically ! ! D62 D(2,5,19,21) 106.8091 calculate D2E/DX2 analytically ! ! D63 D(6,5,19,21) -132.1241 calculate D2E/DX2 analytically ! ! D64 D(7,5,19,21) -12.8624 calculate D2E/DX2 analytically ! ! D65 D(3,7,20,21) -106.8079 calculate D2E/DX2 analytically ! ! D66 D(5,7,20,21) 12.8637 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 132.1253 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 120.8796 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.5732 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -120.8798 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 118.5471 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.573 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -118.5474 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(5,19,21,20) 21.4767 calculate D2E/DX2 analytically ! ! D78 D(5,19,21,22) 139.4501 calculate D2E/DX2 analytically ! ! D79 D(5,19,21,23) -99.5671 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -21.4773 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) -139.4507 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) 99.5664 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 -0.628011 0.669662 1.487065 2 6 0 -0.733183 1.294572 0.115346 3 6 0 -0.733212 -1.294539 0.115859 4 6 0 -0.628028 -0.669087 1.487330 5 6 0 0.434768 0.776733 -0.761079 6 1 0 0.339203 1.187438 -1.773858 7 6 0 0.434747 -0.777074 -0.760775 8 1 0 0.339161 -1.188172 -1.773393 9 1 0 -0.714262 -2.387780 0.150138 10 1 0 -0.714206 2.387827 0.149192 11 6 0 -2.039167 -0.778091 -0.557084 12 1 0 -2.103960 -1.168834 -1.580566 13 1 0 -2.903937 -1.169719 -0.013084 14 6 0 -2.039148 0.777888 -0.557393 15 1 0 -2.103930 1.168224 -1.581031 16 1 0 -2.903911 1.169753 -0.013552 17 1 0 -0.558408 -1.277299 2.385127 18 1 0 -0.558375 1.278228 2.384620 19 8 0 1.723191 1.143733 -0.275470 20 8 0 1.723166 -1.143919 -0.275042 21 6 0 2.343465 0.000003 0.276997 22 1 0 3.402645 -0.000063 -0.007639 23 1 0 2.246919 0.000211 1.372495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 C 2.488998 1.549318 2.534435 2.876678 0.000000 6 H 3.440525 2.174990 3.298683 3.875251 1.097057 7 C 2.876679 2.534436 1.549319 2.489002 1.553806 8 H 3.875249 3.298678 2.174988 3.440526 2.212413 9 H 3.338078 3.682565 1.093943 2.179318 3.487797 10 H 2.179317 1.093943 3.682565 3.338078 2.178155 11 C 2.875046 2.540411 1.557269 2.486528 2.929069 12 H 3.868960 3.289911 2.184630 3.440946 3.301807 13 H 3.288405 3.286548 2.178130 2.771576 3.936385 14 C 2.486529 1.557269 2.540411 2.875046 2.482288 15 H 3.440947 2.184630 3.289910 3.868959 2.696401 16 H 2.771581 2.178131 3.286550 3.288407 3.443841 17 H 2.145231 3.434672 2.276056 1.086650 3.886394 18 H 1.086650 2.276056 3.434672 2.145231 3.336653 19 O 2.976478 2.491839 3.483134 3.452827 1.424969 20 O 3.452843 3.483144 2.491844 2.976497 2.363282 21 C 3.277557 3.341826 3.341818 3.277554 2.307387 22 H 4.350731 4.335467 4.335462 4.350730 3.159014 23 H 2.954068 3.483792 3.483776 2.954060 2.904998 6 7 8 9 10 6 H 0.000000 7 C 2.212413 0.000000 8 H 2.375610 1.097057 0.000000 9 H 4.194488 2.178156 2.499747 0.000000 10 H 2.499745 3.487797 4.194482 4.775607 0.000000 11 C 3.316698 2.482286 2.702595 2.201507 3.503909 12 H 3.399768 2.696399 2.450795 2.532277 4.192054 13 H 4.378866 3.443839 3.690083 2.510974 4.180597 14 C 2.702605 2.929066 3.316685 3.503909 2.201508 15 H 2.450807 3.301801 3.399750 4.192051 2.532279 16 H 3.690092 3.936384 4.378854 4.180598 2.510975 17 H 4.917092 3.336658 4.255216 2.500527 4.296141 18 H 4.255212 3.886396 4.917090 4.296141 2.500526 19 O 2.040220 2.363283 3.097917 4.312065 2.769297 20 O 3.097907 1.424969 2.040217 2.769301 4.312074 21 C 3.103719 2.307385 3.103723 3.881663 3.881673 22 H 3.730196 3.159015 3.730204 4.761829 4.761835 23 H 3.866320 2.904993 3.866317 3.995655 3.995678 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200183 2.337059 2.926508 1.097449 0.000000 16 H 2.199388 2.926507 2.339473 1.094137 1.759819 17 H 3.331434 4.257607 3.356262 3.882629 4.909138 18 H 3.882629 4.909139 4.152480 3.331437 4.257609 19 O 4.234152 4.658146 5.179886 3.790582 4.043754 20 O 3.790584 4.043749 4.634584 4.234155 4.658141 21 C 4.528640 4.959467 5.384016 4.528644 4.959470 22 H 5.524538 5.844897 6.414132 5.524540 5.844897 23 H 4.764406 5.386779 5.460759 4.764412 5.386786 16 17 18 19 20 16 H 0.000000 17 H 4.152482 0.000000 18 H 3.356268 2.555527 0.000000 19 O 4.634581 4.259797 3.507095 0.000000 20 O 5.179893 3.507117 4.259815 2.287652 0.000000 21 C 5.384022 3.807438 3.807442 1.413534 1.413533 22 H 6.414136 4.800688 4.800689 2.049529 2.049526 23 H 5.460770 3.244583 3.244596 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632219 0.669389 1.479894 2 6 0 -0.731379 1.294556 0.107845 3 6 0 -0.731372 -1.294555 0.107871 4 6 0 -0.632217 -0.669359 1.479908 5 6 0 0.440415 0.776898 -0.763543 6 1 0 0.349289 1.187792 -1.776655 7 6 0 0.440416 -0.776908 -0.763532 8 1 0 0.349281 -1.187817 -1.776637 9 1 0 -0.712556 -2.387802 0.142027 10 1 0 -0.712567 2.387805 0.141979 11 6 0 -2.034368 -0.777999 -0.570699 12 1 0 -2.094663 -1.168550 -1.594530 13 1 0 -2.901511 -1.169742 -0.030574 14 6 0 -2.034372 0.777980 -0.570716 15 1 0 -2.094666 1.168508 -1.594556 16 1 0 -2.901518 1.169731 -0.030602 17 1 0 -0.566529 -1.277739 2.377887 18 1 0 -0.566532 1.277788 2.377861 19 8 0 1.726688 1.143826 -0.272216 20 8 0 1.726697 -1.143826 -0.272218 21 6 0 2.344550 0.000001 0.282753 22 1 0 3.404968 0.000004 0.002768 23 1 0 2.243197 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 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 674.9066089014 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\EX2\ENDO\Zinan_Wang_EX2_PRODUCT_ENDO_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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.31D-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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.31D-13 7.92D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.69D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941696 0.360505 -0.045469 0.664726 -0.026687 0.005960 2 C 0.360505 5.082383 0.008009 -0.045470 0.343219 -0.064674 3 C -0.045469 0.008009 5.082384 0.360505 -0.048107 0.002838 4 C 0.664726 -0.045470 0.360505 4.941698 -0.028431 0.000872 5 C -0.026687 0.343219 -0.048107 -0.028431 4.892630 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627301 7 C -0.028432 -0.048107 0.343218 -0.026687 0.331143 -0.034798 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034798 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030771 -0.043914 0.327552 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043914 -0.030771 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 18 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 19 O 0.005344 -0.049862 0.000023 -0.000935 0.246286 -0.041649 20 O -0.000935 0.000024 -0.049861 0.005344 -0.036360 0.002296 21 C 0.001171 0.000408 0.000408 0.001171 -0.059602 0.006308 22 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 23 H 0.001422 0.002649 0.002649 0.001422 0.001235 -0.000527 7 8 9 10 11 12 1 C -0.028432 0.000872 0.006232 -0.036686 -0.030771 0.000968 2 C -0.048107 0.002838 0.000148 0.369219 -0.043914 0.001133 3 C 0.343218 -0.064674 0.369219 0.000148 0.327552 -0.036319 4 C -0.026687 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331143 -0.034798 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034798 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892629 0.365726 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365726 0.627300 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111681 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605968 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367222 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 18 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 19 O -0.036360 0.002296 -0.000065 0.000432 0.000215 0.000001 20 O 0.246286 -0.041649 0.000432 -0.000065 0.002811 0.000069 21 C -0.059601 0.006309 -0.000365 -0.000365 -0.000047 -0.000008 22 H 0.003252 0.000260 -0.000004 -0.000004 0.000014 0.000000 23 H 0.001235 -0.000527 0.000090 0.000090 -0.000086 -0.000003 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 -0.047095 0.367828 2 C 0.001518 0.327552 -0.036319 -0.025572 0.005446 -0.042708 3 C -0.025572 -0.043914 0.001133 0.001518 -0.042708 0.005446 4 C -0.004543 -0.030771 0.000968 0.002201 0.367828 -0.047095 5 C 0.000220 -0.033795 -0.005205 0.003783 0.000063 0.002309 6 H 0.000020 0.000160 0.006535 -0.000230 0.000019 -0.000173 7 C 0.003783 -0.016249 0.001435 0.000220 0.002309 0.000063 8 H -0.000230 0.000491 -0.000441 0.000020 -0.000173 0.000019 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.005661 -0.000137 10 H -0.000133 -0.036562 -0.001858 -0.002562 -0.000137 -0.005661 11 C 0.367222 0.351543 -0.032473 -0.030269 0.003026 -0.000116 12 H -0.036783 -0.032473 -0.008683 0.004279 -0.000170 0.000018 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000506 -0.000009 14 C -0.030269 5.111680 0.360620 0.367223 -0.000116 0.003026 15 H 0.004279 0.360620 0.605968 -0.036783 0.000018 -0.000170 16 H -0.009863 0.367223 -0.036783 0.583397 -0.000009 0.000506 17 H 0.000506 -0.000116 0.000018 -0.000009 0.592201 -0.006758 18 H -0.000009 0.003026 -0.000170 0.000506 -0.006758 0.592201 19 O 0.000001 0.002811 0.000069 -0.000061 -0.000027 0.000132 20 O -0.000061 0.000215 0.000001 0.000001 0.000132 -0.000027 21 C 0.000002 -0.000047 -0.000008 0.000002 -0.000082 -0.000082 22 H 0.000000 0.000014 0.000000 0.000000 -0.000003 -0.000003 23 H 0.000001 -0.000086 -0.000003 0.000001 0.000313 0.000313 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 C 0.246286 -0.036360 -0.059602 0.003252 0.001235 6 H -0.041649 0.002296 0.006308 0.000260 -0.000527 7 C -0.036360 0.246286 -0.059601 0.003252 0.001235 8 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 9 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 10 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 11 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 12 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 13 H 0.000001 -0.000061 0.000002 0.000000 0.000001 14 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 15 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 16 H -0.000061 0.000001 0.000002 0.000000 0.000001 17 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 18 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113999 5 C 0.129724 6 H 0.133402 7 C 0.129724 8 H 0.133402 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 H 0.131078 18 H 0.131078 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016119 4 C 0.017079 5 C 0.263125 7 C 0.263126 11 C 0.006286 14 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035100 2 C 0.049086 3 C 0.049084 4 C -0.035102 5 C 0.434933 6 H -0.070862 7 C 0.434935 8 H -0.070861 9 H -0.043183 10 H -0.043183 11 C 0.091033 12 H -0.042335 13 H -0.040329 14 C 0.091033 15 H -0.042335 16 H -0.040329 17 H 0.011831 18 H 0.011830 19 O -0.688288 20 O -0.688288 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005903 3 C 0.005901 4 C -0.023271 5 C 0.364071 7 C 0.364074 11 C 0.008369 14 C 0.008369 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0001 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066089014D+02 E-N=-2.515053746030D+03 KE= 4.960199749943D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8817 -0.0011 -0.0010 -0.0009 8.7556 9.7012 Low frequencies --- 82.0110 179.8679 221.6563 Diagonal vibrational polarizability: 11.8386994 3.6652835 7.4611645 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 -- 82.0108 179.8633 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 6 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 7 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 8 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 9 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 10 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 11 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 12 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 13 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 14 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 15 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 16 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 17 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 18 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0781 340.8100 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9130 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 6 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 7 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 8 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 9 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 10 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 11 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 12 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 13 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 14 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 15 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 16 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 17 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 18 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8098 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 6 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 7 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 8 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 9 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 10 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 11 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 12 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 15 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 16 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 17 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 18 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8396 733.9139 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 6 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 7 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 8 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 9 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 10 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 11 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 12 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 13 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 14 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 15 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 16 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 17 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 18 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3302 791.6756 812.5854 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8487 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 6 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 7 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 8 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 9 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 10 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 11 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 12 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 13 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 14 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 15 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 16 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 17 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 18 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3931 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 6 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 7 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 8 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 9 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 10 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 11 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 12 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 13 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 14 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 15 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 16 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 17 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 18 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 19 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2203 959.8045 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2332 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 5 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 6 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 7 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 9 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 10 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 11 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 12 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 13 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 14 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 15 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 16 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 17 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 18 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5421 999.6208 1003.2437 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1184 9.9720 3.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 6 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 7 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 8 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 9 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 10 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 11 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 12 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 13 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 14 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 15 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 16 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 17 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 18 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6205 1055.8821 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1459 8.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 6 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 7 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 8 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 9 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 10 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 11 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 12 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 14 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 15 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 16 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 17 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 18 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7007 1114.8395 1140.4486 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0131 0.1833 165.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 6 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 7 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 8 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 9 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 10 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 11 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 12 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 13 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 14 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 15 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 16 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 17 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 18 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9759 1195.8858 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4135 112.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 6 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 7 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 8 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 9 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 10 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 12 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 13 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 14 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 15 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 16 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 17 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 18 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2297 1223.0185 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 6 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 7 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 8 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 9 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 10 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 12 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 13 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 14 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 15 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 16 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 17 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 18 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1750 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 6 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 7 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 8 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 9 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 10 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 11 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 12 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 13 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 15 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 16 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 17 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 18 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9295 1359.2494 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 0.01 0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 6 1 0.10 0.16 0.06 0.52 0.11 0.03 0.24 0.09 0.05 7 6 0.01 -0.03 0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 8 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 9 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 10 1 0.09 0.00 0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 11 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 12 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 13 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 14 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 15 1 0.20 0.27 0.09 0.15 0.16 0.07 0.01 0.00 0.00 16 1 0.20 0.31 0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 17 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 18 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 -0.09 0.10 19 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1700 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 6 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 7 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 8 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 9 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 10 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 11 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 12 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 13 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 14 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 15 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 16 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 17 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 18 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9337 1457.1116 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 6 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 7 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 8 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 9 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 10 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 11 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 12 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 13 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 14 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 15 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 16 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 17 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 18 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8576 1580.6852 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 6 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 9 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 10 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 11 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 16 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0876 3042.4285 3046.0016 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7855 1.1426 32.8126 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 6 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 7 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 8 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 12 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 13 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 14 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 15 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 16 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9041 3061.7869 3075.8358 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0166 102.5482 88.4839 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 6 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 7 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 9 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 10 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 12 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 13 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 14 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 15 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 16 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4874 3098.4026 3099.9978 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4501 68.3976 10.5905 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 9 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 10 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 11 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 12 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 13 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 14 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 15 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 16 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 17 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 18 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2457 3185.5562 3207.7023 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 10 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 11 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 18 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378941552.736161703.80688 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150374D-76 -76.822828 -176.891099 Total V=0 0.147908D+16 15.169992 34.930198 Vib (Bot) 0.372536D-90 -90.428832 -208.220081 Vib (Bot) 1 0.251039D+01 0.399740 0.920436 Vib (Bot) 2 0.111674D+01 0.047951 0.110412 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885551D+00 -0.052786 -0.121545 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366428D+02 1.563988 3.601216 Vib (V=0) 1 0.305969D+01 0.485678 1.118315 Vib (V=0) 2 0.172356D+01 0.236427 0.544393 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000894 -0.000043557 0.000021192 2 6 0.000002573 0.000024148 -0.000058585 3 6 0.000002073 -0.000024275 -0.000058794 4 6 0.000001599 0.000043718 0.000021197 5 6 -0.000056030 -0.000081925 -0.000014196 6 1 -0.000008400 -0.000006878 0.000005177 7 6 -0.000055943 0.000081921 -0.000014471 8 1 -0.000008466 0.000006953 0.000005116 9 1 0.000002435 0.000015258 0.000005304 10 1 0.000002285 -0.000015282 0.000005282 11 6 -0.000011660 -0.000031947 0.000011121 12 1 0.000003080 0.000002697 0.000004476 13 1 0.000009755 0.000003221 -0.000003634 14 6 -0.000011611 0.000031873 0.000011016 15 1 0.000003119 -0.000002638 0.000004493 16 1 0.000009804 -0.000003218 -0.000003606 17 1 0.000001188 -0.000011024 0.000005524 18 1 0.000001110 0.000010959 0.000005475 19 8 0.000045566 -0.000012203 0.000043522 20 8 0.000045163 0.000011958 0.000043892 21 6 -0.000004588 0.000000202 -0.000061608 22 1 0.000015914 0.000000097 0.000024753 23 1 0.000010141 -0.000000058 -0.000002646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081925 RMS 0.000026892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066651 RMS 0.000011613 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014998 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D4 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 0.00000 0.00002 0.00002 3.09433 D12 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09629 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D14 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D20 -0.95470 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D37 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D38 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D39 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D42 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D43 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95478 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.12050 0.00000 0.00000 0.00002 0.00002 2.12052 D55 -2.13731 0.00000 0.00000 0.00007 0.00007 -2.13724 D56 -2.12052 0.00000 0.00000 0.00000 0.00000 -2.12052 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.02536 0.00000 0.00000 0.00006 0.00006 2.02542 D59 2.13729 0.00000 0.00000 -0.00005 -0.00005 2.13724 D60 -2.02539 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D63 -2.30600 0.00001 0.00000 0.00038 0.00038 -2.30562 D64 -0.22449 0.00000 0.00000 0.00039 0.00039 -0.22410 D65 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D67 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43386 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73776 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.095650D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,18) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0768 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2597 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0766 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,17) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,17) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3557 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,19) 113.7503 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(7,5,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,7,20) 113.7507 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9965 -DE/DX = 0.0 ! ! A29 A(5,7,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(8,7,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8463 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1267 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7488 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 122.8245 -DE/DX = 0.0 ! ! D5 D(18,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(18,1,2,14) -122.3 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 179.9499 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.2906 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2168 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -62.813 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0765 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8497 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 60.8199 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.006 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0677 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0976 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9378 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.971 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7006 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3907 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7878 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5407 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1495 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(7,3,4,17) -122.8247 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D32 D(9,3,4,17) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(11,3,4,17) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2162 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2899 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 62.8138 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.8494 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0769 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -60.8194 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0683 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.0055 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0983 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3723 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9376 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7006 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3907 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.9709 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5406 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1496 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0004 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4956 -DE/DX = 0.0 ! ! D55 D(2,5,7,20) -122.459 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4966 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0006 -DE/DX = 0.0 ! ! D58 D(6,5,7,20) 116.0447 -DE/DX = 0.0 ! ! D59 D(19,5,7,3) 122.4579 -DE/DX = 0.0 ! ! D60 D(19,5,7,8) -116.0461 -DE/DX = 0.0 ! ! D61 D(19,5,7,20) -0.0008 -DE/DX = 0.0 ! ! D62 D(2,5,19,21) 106.8091 -DE/DX = 0.0 ! ! D63 D(6,5,19,21) -132.1241 -DE/DX = 0.0 ! ! D64 D(7,5,19,21) -12.8624 -DE/DX = 0.0 ! ! D65 D(3,7,20,21) -106.8079 -DE/DX = 0.0 ! ! D66 D(5,7,20,21) 12.8637 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 132.1253 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8796 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5732 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8798 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5471 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5474 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) 21.4767 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 139.4501 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -99.5671 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -139.4507 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C9H12O2|ZW4415|13- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.6280112628,0.6696615148,1.48 70647558|C,-0.7331827931,1.2945719567,0.115345934|C,-0.7332122473,-1.2 945387178,0.1158591629|C,-0.6280284281,-0.6690872446,1.4873301801|C,0. 4347683774,0.7767325092,-0.7610785811|H,0.3392032347,1.187437547,-1.77 38580011|C,0.4347473683,-0.7770736385,-0.7607754817|H,0.3391611494,-1. 1881719163,-1.7733931632|H,-0.714262499,-2.3877803368,0.1501379797|H,- 0.7142059167,2.3878265739,0.1491921189|C,-2.039166543,-0.7780909671,-0 .5570835312|H,-2.1039598039,-1.1688339868,-1.5805659321|H,-2.903936881 6,-1.1697193879,-0.0130843887|C,-2.0391481334,0.777887931,-0.557393048 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000010,-0.00002475,-0.00001014,0.00000006,0.00000265|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 9 minutes 22.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:29:29 2018.