Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6708. 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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\E ndo_product_optfreq_B3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------- Endo_product_optfreq_B3lyp -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60033 -0.6707 1.4697 C -0.60032 0.67068 1.46971 C -0.72391 1.30237 0.09897 C -0.72392 -1.30238 0.09895 H -0.52217 -1.3096 2.33467 H -0.52217 1.30957 2.33469 H -0.70693 2.40844 0.14464 H -0.70694 -2.40844 0.14461 C -2.04028 -0.77326 -0.53636 H -2.15658 -1.16538 -1.56045 H -2.90164 -1.15586 0.03939 C -2.04028 0.77327 -0.53634 H -2.90163 1.15586 0.03942 H -2.15659 1.16541 -1.56042 C 2.3254 0. 0.33506 C 0.42769 -0.77933 -0.80262 C 0.42769 0.77934 -0.80261 H 3.38832 0. 0.05859 H 0.40481 -1.23375 -1.81082 H 0.4048 1.23377 -1.81081 H 2.10697 0. 1.41226 O 1.72245 -1.15207 -0.28328 O 1.72246 1.15207 -0.28329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,4) 1.5143 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5545 estimate D2E/DX2 ! ! R8 R(3,17) 1.5533 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5545 estimate D2E/DX2 ! ! R11 R(4,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 estimate D2E/DX2 ! ! R13 R(9,11) 1.1044 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1044 estimate D2E/DX2 ! ! R16 R(12,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,18) 1.0983 estimate D2E/DX2 ! ! R18 R(15,21) 1.0991 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.4399 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,22) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,23) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3394 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.0067 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3394 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2188 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.2817 estimate D2E/DX2 ! ! A9 A(2,3,17) 108.931 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.7093 estimate D2E/DX2 ! ! A11 A(7,3,17) 110.4247 estimate D2E/DX2 ! ! A12 A(12,3,17) 106.0216 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.2189 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.2818 estimate D2E/DX2 ! ! A15 A(1,4,16) 108.9308 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.7092 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.4248 estimate D2E/DX2 ! ! A18 A(9,4,16) 106.0216 estimate D2E/DX2 ! ! A19 A(4,9,10) 110.354 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2362 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1817 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8302 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2681 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2361 estimate D2E/DX2 ! ! A27 A(3,12,14) 110.3541 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.268 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8302 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1817 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0434 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.2873 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.2872 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.7345 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.7347 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2856 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6781 estimate D2E/DX2 ! ! A38 A(4,16,19) 112.0479 estimate D2E/DX2 ! ! A39 A(4,16,22) 111.6613 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2568 estimate D2E/DX2 ! ! A41 A(17,16,22) 104.9594 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9056 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6782 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0477 estimate D2E/DX2 ! ! A45 A(3,17,23) 111.6616 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2569 estimate D2E/DX2 ! ! A47 A(16,17,23) 104.9592 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9055 estimate D2E/DX2 ! ! A49 A(15,22,16) 108.8687 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.8687 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9892 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.9892 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.2837 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.6547 estimate D2E/DX2 ! ! D7 D(2,1,4,16) 56.6937 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7064 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.3553 estimate D2E/DX2 ! ! D10 D(5,1,4,16) -123.2964 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.2836 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.6548 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -56.6936 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7065 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3551 estimate D2E/DX2 ! ! D16 D(6,2,3,17) 123.2965 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7448 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.3537 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -177.2695 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.1203 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -57.0218 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3551 estimate D2E/DX2 ! ! D23 D(17,3,12,9) 61.5401 estimate D2E/DX2 ! ! D24 D(17,3,12,13) -177.3614 estimate D2E/DX2 ! ! D25 D(17,3,12,14) -60.9845 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 53.7719 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -178.2348 estimate D2E/DX2 ! ! D28 D(2,3,17,23) -62.1413 estimate D2E/DX2 ! ! D29 D(7,3,17,16) 177.4351 estimate D2E/DX2 ! ! D30 D(7,3,17,20) -54.5717 estimate D2E/DX2 ! ! D31 D(7,3,17,23) 61.5219 estimate D2E/DX2 ! ! D32 D(12,3,17,16) -61.3937 estimate D2E/DX2 ! ! D33 D(12,3,17,20) 66.5995 estimate D2E/DX2 ! ! D34 D(12,3,17,23) -177.3069 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 177.2689 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.3543 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7444 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3555 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 57.0213 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.1199 estimate D2E/DX2 ! ! D41 D(16,4,9,10) 60.9841 estimate D2E/DX2 ! ! D42 D(16,4,9,11) 177.3609 estimate D2E/DX2 ! ! D43 D(16,4,9,12) -61.5404 estimate D2E/DX2 ! ! D44 D(1,4,16,17) -53.7725 estimate D2E/DX2 ! ! D45 D(1,4,16,19) 178.2343 estimate D2E/DX2 ! ! D46 D(1,4,16,22) 62.1408 estimate D2E/DX2 ! ! D47 D(8,4,16,17) -177.4357 estimate D2E/DX2 ! ! D48 D(8,4,16,19) 54.5711 estimate D2E/DX2 ! ! D49 D(8,4,16,22) -61.5224 estimate D2E/DX2 ! ! D50 D(9,4,16,17) 61.3932 estimate D2E/DX2 ! ! D51 D(9,4,16,19) -66.6 estimate D2E/DX2 ! ! D52 D(9,4,16,22) 177.3065 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0003 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.4763 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 122.2429 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -122.2422 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.2813 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0004 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.477 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0005 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.2804 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -138.9283 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 94.1903 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -24.3993 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 138.9288 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -94.1898 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 24.3997 estimate D2E/DX2 ! ! D68 D(4,16,17,3) 0.0004 estimate D2E/DX2 ! ! D69 D(4,16,17,20) -126.7561 estimate D2E/DX2 ! ! D70 D(4,16,17,23) 120.0878 estimate D2E/DX2 ! ! D71 D(19,16,17,3) 126.7569 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0005 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -113.1556 estimate D2E/DX2 ! ! D74 D(22,16,17,3) -120.0868 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 113.1567 estimate D2E/DX2 ! ! D76 D(22,16,17,23) 0.0006 estimate D2E/DX2 ! ! D77 D(4,16,22,15) -103.9 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 14.8606 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 135.1407 estimate D2E/DX2 ! ! D80 D(3,17,23,15) 103.8991 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -14.8616 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -135.1417 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 -0.600325 -0.670696 1.469702 2 6 0 -0.600322 0.670677 1.469711 3 6 0 -0.723912 1.302374 0.098971 4 6 0 -0.723917 -1.302375 0.098954 5 1 0 -0.522173 -1.309598 2.334674 6 1 0 -0.522168 1.309566 2.334691 7 1 0 -0.706925 2.408437 0.144643 8 1 0 -0.706937 -2.408439 0.144610 9 6 0 -2.040280 -0.773256 -0.536358 10 1 0 -2.156581 -1.165381 -1.560445 11 1 0 -2.901636 -1.155856 0.039393 12 6 0 -2.040279 0.773269 -0.536344 13 1 0 -2.901630 1.155859 0.039421 14 1 0 -2.156587 1.165414 -1.560423 15 6 0 2.325402 0.000000 0.335062 16 6 0 0.427691 -0.779334 -0.802618 17 6 0 0.427690 0.779340 -0.802612 18 1 0 3.388316 -0.000002 0.058585 19 1 0 0.404808 -1.233754 -1.810824 20 1 0 0.404798 1.233769 -1.810814 21 1 0 2.106966 0.000001 1.412258 22 8 0 1.722451 -1.152073 -0.283283 23 8 0 1.722457 1.152072 -0.283288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514346 0.000000 4 C 1.514346 2.405657 2.604749 0.000000 5 H 1.078184 2.162350 3.444048 2.244816 0.000000 6 H 2.162349 1.078183 2.244815 3.444047 2.619164 7 H 3.353834 2.187917 1.107136 3.711132 4.319045 8 H 2.187918 3.353836 3.711132 1.107136 2.457228 9 C 2.471491 2.860548 2.538643 1.554477 3.291677 10 H 3.442156 3.869741 3.300911 2.196565 4.226587 11 H 2.752671 3.267733 3.284650 2.183455 3.309652 12 C 2.860546 2.471489 1.554477 2.538643 3.858202 13 H 3.267723 2.752662 2.183453 3.284645 4.124134 14 H 3.869743 3.442156 2.196566 3.300918 4.895791 15 C 3.208913 3.208909 3.324189 3.324195 3.717819 16 C 2.496409 2.884930 2.544123 1.553256 3.320546 17 C 2.884932 2.496411 1.553256 2.544122 3.886961 18 H 4.283730 4.283727 4.313726 4.313730 4.710366 19 H 3.476949 3.924163 3.369462 2.219455 4.248553 20 H 3.924162 3.476950 2.219453 3.369457 4.951067 21 H 2.789724 2.789716 3.381533 3.381545 3.078680 22 O 2.949571 3.433756 3.486419 2.480607 3.452079 23 O 3.433770 2.949585 2.480612 3.486426 4.236969 6 7 8 9 10 6 H 0.000000 7 H 2.457227 0.000000 8 H 4.319046 4.816876 0.000000 9 C 3.858203 3.516357 2.217058 0.000000 10 H 4.895789 4.216753 2.560053 1.102743 0.000000 11 H 4.124144 4.187125 2.529177 1.104448 1.764845 12 C 3.291674 2.217059 3.516357 1.546525 2.195603 13 H 3.309642 2.529180 4.187119 2.189733 2.915960 14 H 4.226585 2.560054 4.216758 2.195604 2.330795 15 C 3.717813 3.877091 3.877103 4.518460 5.003922 16 C 3.886958 3.513764 2.199683 2.482300 2.720624 17 C 3.320548 2.199682 3.513765 2.927853 3.321853 18 H 4.710362 4.751735 4.751743 5.515572 5.892813 19 H 4.951066 4.280813 2.537634 2.795492 2.574505 20 H 4.248555 2.537634 4.280808 3.410395 3.518418 21 H 3.078667 3.914766 3.914788 4.647008 5.326623 22 O 4.236953 4.331538 2.768298 3.790210 4.083896 23 O 3.452095 2.768298 4.331546 4.234279 4.695599 11 12 13 14 15 11 H 0.000000 12 C 2.189733 0.000000 13 H 2.311715 1.104448 0.000000 14 H 2.915957 1.102743 1.764846 0.000000 15 C 5.361469 4.518458 5.361462 5.003926 0.000000 16 C 3.454731 2.927858 3.941875 3.321868 2.345844 17 C 3.941874 2.482299 3.454730 2.720628 2.345844 18 H 6.395300 5.515572 6.395295 5.892820 1.098283 19 H 3.789715 3.410409 4.479530 3.518445 3.132995 20 H 4.479518 2.795485 3.789710 2.574502 3.133000 21 H 5.320419 4.647003 5.320406 5.326622 1.099120 22 O 4.635333 4.234279 5.178109 4.695612 1.439852 23 O 5.178117 3.790213 4.635336 4.083899 1.439850 16 17 18 19 20 16 C 0.000000 17 C 1.558674 0.000000 18 H 3.180303 3.180305 0.000000 19 H 1.106120 2.251569 3.730704 0.000000 20 H 2.251570 1.106120 3.730713 2.467523 0.000000 21 H 2.886694 2.886691 1.863944 3.848084 3.848084 22 O 1.443969 2.382533 2.054081 2.018969 3.124388 23 O 2.382531 1.443970 2.054078 3.124377 2.018969 21 22 23 21 H 0.000000 22 O 2.085662 0.000000 23 O 2.085663 2.304145 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 0.600325 0.670696 1.469702 2 6 0 0.600322 -0.670677 1.469711 3 6 0 0.723912 -1.302374 0.098971 4 6 0 0.723917 1.302375 0.098954 5 1 0 0.522173 1.309598 2.334674 6 1 0 0.522168 -1.309566 2.334691 7 1 0 0.706925 -2.408437 0.144643 8 1 0 0.706937 2.408439 0.144610 9 6 0 2.040280 0.773256 -0.536358 10 1 0 2.156581 1.165381 -1.560445 11 1 0 2.901636 1.155856 0.039393 12 6 0 2.040279 -0.773269 -0.536344 13 1 0 2.901630 -1.155859 0.039421 14 1 0 2.156587 -1.165414 -1.560423 15 6 0 -2.325402 0.000000 0.335062 16 6 0 -0.427691 0.779334 -0.802618 17 6 0 -0.427690 -0.779340 -0.802612 18 1 0 -3.388316 0.000002 0.058585 19 1 0 -0.404808 1.233754 -1.810824 20 1 0 -0.404798 -1.233769 -1.810814 21 1 0 -2.106966 -0.000001 1.412258 22 8 0 -1.722451 1.152073 -0.283283 23 8 0 -1.722457 -1.152072 -0.283288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270239 1.1691469 1.0616806 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134449715063 1.267431978872 2.777334069545 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134449715063 1.267431978872 2.777334069545 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134449715063 1.267431978872 2.777334069545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134449715063 1.267431978872 2.777334069545 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134444435475 -1.267395633176 2.777351077081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134444435475 -1.267395633176 2.777351077081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134444435475 -1.267395633176 2.777351077081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134444435475 -1.267395633176 2.777351077081 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.367995871710 -2.461129926246 0.187027877689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.367995871710 -2.461129926246 0.187027877689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.367995871710 -2.461129926246 0.187027877689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.367995871710 -2.461129926246 0.187027877689 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.368004563812 2.461132328663 0.186995752345 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.368004563812 2.461132328663 0.186995752345 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.368004563812 2.461132328663 0.186995752345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.368004563812 2.461132328663 0.186995752345 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.986763652762 2.474781761926 4.411894262160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.986763652762 2.474781761926 4.411894262160 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.986754964846 -2.474720895188 4.411926387504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.986754964846 -2.474720895188 4.411926387504 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.335895415137 -4.551286086897 0.273335449630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.335895415137 -4.551286086897 0.273335449630 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.335916692829 4.551290369176 0.273273088668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.335916692829 4.551290369176 0.273273088668 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.855570278954 1.461242709284 -1.013569936591 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.855570278954 1.461242709284 -1.013569936591 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.855570278954 1.461242709284 -1.013569936591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.855570278954 1.461242709284 -1.013569936591 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.075347204046 2.202251602920 -2.948813902840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.075347204046 2.202251602920 -2.948813902840 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483297110749 2.184252177900 0.074441774144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.483297110749 2.184252177900 0.074441774144 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.855568838404 -1.461265998377 -1.013543480425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.855568838404 -1.461265998377 -1.013543480425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.855568838404 -1.461265998377 -1.013543480425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.855568838404 -1.461265998377 -1.013543480425 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483286443811 -2.184256069386 0.074494686476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.483286443811 -2.184256069386 0.074494686476 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.075359219363 -2.202312618977 -2.948772328865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.075359219363 -2.202312618977 -2.948772328865 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.394372859728 -0.000000629303 0.633175210128 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.394372859728 -0.000000629303 0.633175210128 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.394372859728 -0.000000629303 0.633175210128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.394372859728 -0.000000629303 0.633175210128 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.808219016715 1.472727747918 -1.516728416733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.808219016715 1.472727747918 -1.516728416733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.808219016715 1.472727747918 -1.516728416733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.808219016715 1.472727747918 -1.516728416733 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.808216674285 -1.472739242531 -1.516717078377 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.808216674285 -1.472739242531 -1.516717078377 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.808216674285 -1.472739242531 -1.516717078377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.808216674285 -1.472739242531 -1.516717078377 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.402989222539 0.000002841435 0.110709398086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.402989222539 0.000002841435 0.110709398086 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.764976545598 2.331457103870 -3.421961642265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.764976545598 2.331457103870 -3.421961642265 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.764956931666 -2.331485592723 -3.421942745004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.764956931666 -2.331485592723 -3.421942745004 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -3.981588642165 -0.000002455586 2.668780641568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -3.981588642165 -0.000002455586 2.668780641568 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.254960932789 2.177102000911 -0.535327495511 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.254960932789 2.177102000911 -0.535327495511 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.254960932789 2.177102000911 -0.535327495511 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.254960932789 2.177102000911 -0.535327495511 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.254971601926 -2.177101019548 -0.535336944142 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.254971601926 -2.177101019548 -0.535336944142 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.254971601926 -2.177101019548 -0.535336944142 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.254971601926 -2.177101019548 -0.535336944142 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4230919112 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= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888974 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 4 2PY 0.00000 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00018 0.00023 0.00100 -0.00005 0.00293 7 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 8 3PY -0.00007 -0.00007 0.00010 -0.00043 -0.00226 9 3PZ -0.00005 -0.00019 -0.00053 -0.00039 -0.00102 10 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 18 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 19 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S -0.00016 0.00024 0.00100 -0.00004 -0.00293 22 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 23 3PY -0.00007 0.00007 -0.00010 0.00043 -0.00226 24 3PZ 0.00003 -0.00019 -0.00053 -0.00039 0.00102 25 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 26 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 27 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00006 0.00006 0.00020 -0.00024 0.00047 33 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00014 -0.00004 -0.00135 0.00344 -0.00608 37 3PX 0.00023 0.00032 0.00021 -0.00181 0.00276 38 3PY -0.00003 -0.00016 -0.00075 0.00049 -0.00163 39 3PZ -0.00009 -0.00024 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 47 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 48 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 49 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 50 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 51 3S -0.00014 -0.00003 -0.00135 0.00343 0.00608 52 3PX -0.00021 0.00034 0.00021 -0.00181 -0.00276 53 3PY -0.00002 0.00016 0.00075 -0.00048 -0.00163 54 3PZ 0.00007 -0.00025 -0.00046 -0.00055 -0.00020 55 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 56 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 57 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 59 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 61 5 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 62 2S -0.00001 0.00009 0.00000 0.00027 0.00062 63 6 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 64 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 65 7 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 66 2S -0.00003 -0.00006 -0.00021 0.00005 -0.00002 67 8 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 68 2S 0.00003 -0.00006 -0.00021 0.00005 0.00002 69 9 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 70 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 71 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 72 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 74 3S 0.00064 -0.00051 0.00020 0.00045 0.00042 75 3PX -0.00042 0.00027 -0.00024 -0.00040 -0.00083 76 3PY -0.00008 -0.00007 -0.00011 0.00009 0.00040 77 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 78 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 80 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 82 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 85 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 87 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 88 12 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 89 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 90 2PX -0.00003 -0.00003 -0.00001 0.00010 -0.00014 91 2PY -0.00001 0.00002 -0.00002 -0.00002 -0.00004 92 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 93 3S -0.00068 -0.00045 0.00020 0.00045 -0.00042 94 3PX 0.00044 0.00024 -0.00024 -0.00040 0.00083 95 3PY -0.00008 0.00008 0.00011 -0.00009 0.00040 96 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 97 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 98 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 99 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 100 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 101 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 105 14 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 106 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00001 0.00033 0.04861 -0.00070 0.00000 109 2PX 0.00001 0.00017 0.00070 -0.00006 0.00000 110 2PY -0.00041 0.00002 0.00000 0.00000 -0.00018 111 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00011 -0.00294 -0.01442 0.00287 0.00000 113 3PX -0.00002 -0.00057 -0.00115 0.00176 0.00000 114 3PY 0.00111 -0.00004 0.00000 0.00000 -0.00002 115 3PZ 0.00003 0.00079 0.00023 -0.00023 0.00000 116 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00002 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00001 0.00000 0.00000 -0.00001 120 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 121 4YZ 0.00018 -0.00001 0.00000 0.00000 -0.00002 122 16 C 1S -0.00001 0.00000 -0.00021 0.70186 0.70296 123 2S -0.00008 0.00014 -0.00042 0.03504 0.03646 124 2PX 0.00023 -0.00021 0.00001 -0.00037 -0.00025 125 2PY -0.00009 0.00010 0.00015 -0.00010 0.00003 126 2PZ -0.00010 0.00007 -0.00003 0.00039 0.00046 127 3S 0.00150 -0.00118 0.00127 -0.01063 -0.02558 128 3PX -0.00129 0.00077 -0.00063 -0.00022 0.00001 129 3PY 0.00026 -0.00039 -0.00049 -0.00073 0.00485 130 3PZ 0.00039 -0.00007 0.00088 -0.00159 -0.00470 131 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00585 132 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 133 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 134 4XY 0.00006 -0.00008 0.00004 -0.00005 0.00001 135 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 136 4YZ -0.00002 0.00004 -0.00001 -0.00012 0.00001 137 17 C 1S 0.00001 0.00000 -0.00021 0.70260 -0.70222 138 2S 0.00009 0.00013 -0.00042 0.03508 -0.03642 139 2PX -0.00025 -0.00019 0.00001 -0.00037 0.00025 140 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00003 141 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 142 3S -0.00158 -0.00105 0.00127 -0.01065 0.02557 143 3PX 0.00135 0.00066 -0.00063 -0.00022 -0.00001 144 3PY 0.00029 0.00037 0.00049 0.00072 0.00485 145 3PZ -0.00039 -0.00004 0.00088 -0.00159 0.00470 146 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 147 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 148 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 149 4XY 0.00007 0.00007 -0.00004 0.00005 0.00001 150 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 151 4YZ -0.00003 -0.00004 0.00001 0.00012 0.00001 152 18 H 1S 0.00001 0.00018 -0.00020 0.00000 0.00000 153 2S 0.00000 0.00011 0.00232 0.00038 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 155 2S 0.00001 0.00010 0.00024 0.00150 0.00097 156 20 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 157 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 158 21 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 159 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 160 22 O 1S -0.67398 0.72886 -0.00010 -0.00007 -0.00018 161 2S -0.01742 0.01890 -0.00015 -0.00012 -0.00066 162 2PX -0.00023 0.00025 0.00009 -0.00008 -0.00006 163 2PY 0.00055 -0.00056 0.00002 0.00000 0.00002 164 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 165 3S -0.00893 0.00962 0.00201 0.00122 0.00548 166 3PX -0.00035 0.00020 -0.00064 0.00060 0.00151 167 3PY 0.00020 -0.00041 -0.00003 0.00034 -0.00063 168 3PZ 0.00007 -0.00007 0.00033 -0.00035 -0.00001 169 4XX 0.00560 -0.00603 -0.00025 -0.00036 -0.00055 170 4YY 0.00558 -0.00611 -0.00052 -0.00004 -0.00048 171 4ZZ 0.00557 -0.00602 -0.00010 -0.00017 -0.00041 172 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 173 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 174 4YZ -0.00003 0.00002 0.00023 0.00000 -0.00009 175 23 O 1S 0.72886 0.67398 -0.00010 -0.00007 0.00018 176 2S 0.01884 0.01749 -0.00015 -0.00012 0.00066 177 2PX 0.00025 0.00023 0.00009 -0.00008 0.00006 178 2PY 0.00059 0.00052 -0.00002 0.00000 0.00002 179 2PZ 0.00008 0.00009 -0.00005 0.00006 0.00001 180 3S 0.00965 0.00890 0.00201 0.00122 -0.00548 181 3PX 0.00037 0.00017 -0.00064 0.00060 -0.00151 182 3PY 0.00023 0.00039 0.00003 -0.00034 -0.00063 183 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 184 4XX -0.00605 -0.00557 -0.00025 -0.00036 0.00055 185 4YY -0.00604 -0.00565 -0.00052 -0.00004 0.00048 186 4ZZ 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-0.00004 0.00003 0.00014 16 2 C 1S 0.00786 0.00822 -0.00114 0.00093 0.70182 17 2S 0.00022 0.00019 -0.00037 0.00049 0.03497 18 2PX 0.00004 0.00003 -0.00005 0.00000 -0.00008 19 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00011 20 2PZ -0.00024 0.00001 0.00011 -0.00014 -0.00031 21 3S 0.01081 0.00321 0.00054 -0.00294 -0.00753 22 3PX 0.00054 0.00005 0.00013 -0.00025 0.00015 23 3PY 0.00116 -0.00057 0.00034 -0.00151 0.00037 24 3PZ -0.00627 -0.00145 -0.00060 0.00138 0.00132 25 4XX -0.00012 -0.00022 -0.00009 0.00009 -0.00663 26 4YY -0.00011 -0.00011 -0.00008 0.00013 -0.00651 27 4ZZ -0.00008 -0.00020 -0.00007 0.00007 -0.00655 28 4XY 0.00002 0.00003 0.00004 -0.00005 0.00001 29 4XZ -0.00002 0.00000 -0.00008 0.00008 -0.00004 30 4YZ -0.00012 -0.00017 0.00004 0.00003 -0.00014 31 3 C 1S 0.70329 0.70137 -0.01227 0.01206 -0.00836 32 2S 0.03798 0.03545 -0.00074 0.00073 -0.00038 33 2PX 0.00011 0.00001 -0.00008 -0.00011 0.00003 34 2PY 0.00083 0.00022 -0.00002 -0.00002 0.00002 35 2PZ -0.00004 0.00002 0.00001 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-0.004650 0.003857 -0.015262 17 C -0.035642 0.005011 -0.015262 0.001407 0.000212 -0.036239 18 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H -0.000145 -0.003873 0.000328 0.005100 -0.000217 0.000281 20 H -0.003873 -0.000145 0.000281 -0.000351 0.000020 0.000328 21 H 0.000106 0.000106 -0.000109 -0.000003 0.000002 -0.000109 22 O -0.000059 0.000563 0.002987 0.000057 -0.000063 0.000216 23 O 0.000563 -0.000059 0.000216 0.000001 0.000001 0.002987 13 14 15 16 17 18 1 C 0.002186 0.000989 -0.000449 -0.026568 -0.027357 0.000436 2 C -0.004830 0.005332 -0.000448 -0.027357 -0.026567 0.000436 3 C -0.025617 -0.035456 -0.000433 -0.047076 0.340647 -0.000393 4 C 0.001584 0.001162 -0.000433 0.340648 -0.047076 -0.000393 5 H -0.000019 0.000019 -0.000157 0.002318 0.000100 -0.000003 6 H 0.000595 -0.000189 -0.000157 0.000100 0.002318 -0.000003 7 H -0.002447 -0.001911 -0.000358 0.005011 -0.035642 -0.000002 8 H -0.000131 -0.000145 -0.000357 -0.035642 0.005011 -0.000002 9 C -0.031501 -0.033265 -0.000067 -0.036239 -0.015262 0.000013 10 H 0.004491 -0.008949 -0.000004 -0.004650 0.001407 0.000000 11 H -0.010915 0.004491 0.000002 0.003857 0.000212 0.000000 12 C 0.365772 0.360642 -0.000067 -0.015262 -0.036239 0.000013 13 H 0.590344 -0.037342 0.000002 0.000212 0.003857 0.000000 14 H -0.037342 0.608066 -0.000004 0.001407 -0.004650 0.000000 15 C 0.000002 -0.000004 4.664989 -0.054767 -0.054767 0.363675 16 C 0.000212 0.001407 -0.054767 4.900738 0.324464 0.003501 17 C 0.003857 -0.004650 -0.054767 0.324464 4.900738 0.003501 18 H 0.000000 0.000000 0.363675 0.003501 0.003501 0.608287 19 H 0.000020 -0.000351 0.006336 0.365941 -0.032268 0.000139 20 H -0.000217 0.005100 0.006336 -0.032268 0.365941 0.000139 21 H 0.000002 -0.000003 0.353340 0.000781 0.000781 -0.058010 22 O 0.000001 0.000001 0.254597 0.239126 -0.036114 -0.033405 23 O -0.000063 0.000057 0.254598 -0.036114 0.239126 -0.033405 19 20 21 22 23 1 C 0.005473 0.000678 0.001987 0.005853 -0.001084 2 C 0.000678 0.005473 0.001987 -0.001084 0.005852 3 C 0.002811 -0.057028 0.002878 0.000026 -0.050859 4 C -0.057028 0.002811 0.002878 -0.050859 0.000026 5 H -0.000168 0.000017 0.000419 0.000197 -0.000030 6 H 0.000017 -0.000168 0.000419 -0.000030 0.000197 7 H -0.000145 -0.003873 0.000106 -0.000059 0.000563 8 H -0.003873 -0.000145 0.000106 0.000563 -0.000059 9 C 0.000328 0.000281 -0.000109 0.002987 0.000216 10 H 0.005100 -0.000351 -0.000003 0.000057 0.000001 11 H -0.000217 0.000020 0.000002 -0.000063 0.000001 12 C 0.000281 0.000328 -0.000109 0.000216 0.002987 13 H 0.000020 -0.000217 0.000002 0.000001 -0.000063 14 H -0.000351 0.005100 -0.000003 0.000001 0.000057 15 C 0.006336 0.006336 0.353340 0.254597 0.254598 16 C 0.365941 -0.032268 0.000781 0.239126 -0.036114 17 C -0.032268 0.365941 0.000781 -0.036114 0.239126 18 H 0.000139 0.000139 -0.058010 -0.033405 -0.033405 19 H 0.615801 -0.004907 -0.000474 -0.042977 0.002221 20 H -0.004907 0.615800 -0.000474 0.002221 -0.042977 21 H -0.000474 -0.000474 0.656813 -0.049126 -0.049126 22 O -0.042977 0.002221 -0.049126 8.276393 -0.048526 23 O 0.002221 -0.042977 -0.049126 -0.048526 8.276391 Mulliken charges: 1 1 C -0.115231 2 C -0.115232 3 C -0.143835 4 C -0.143835 5 H 0.133436 6 H 0.133436 7 H 0.131513 8 H 0.131512 9 C -0.274509 10 H 0.134998 11 H 0.144016 12 C -0.274509 13 H 0.144016 14 H 0.134998 15 C 0.208596 16 C 0.127840 17 C 0.127840 18 H 0.145476 19 H 0.137262 20 H 0.137262 21 H 0.134938 22 O -0.519994 23 O -0.519994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018205 2 C 0.018204 3 C -0.012323 4 C -0.012322 9 C 0.004504 12 C 0.004505 15 C 0.489010 16 C 0.265103 17 C 0.265103 22 O -0.519994 23 O -0.519994 Electronic spatial extent (au): = 1341.4512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7065 Y= 0.0000 Z= 0.1966 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= -2.0700 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7585 ZZ= 2.9578 XY= 0.0000 XZ= -2.0700 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7800 YYY= 0.0000 ZZZ= -1.9853 XYY= 6.9839 XXY= 0.0001 XXZ= 3.5931 XZZ= -5.4077 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7437 YYYY= -449.8655 ZZZZ= -349.8608 XXXY= -0.0001 XXXZ= -5.3209 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.1400 ZZZY= 0.0000 XXYY= -251.3968 XXZZ= -221.3082 YYZZ= -127.8328 XXYZ= -0.0001 YYXZ= 1.2544 ZZXY= -0.0001 N-N= 6.734230919112D+02 E-N=-2.512065020605D+03 KE= 4.958027251584D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026989 2 O -19.143378 29.026827 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189003 15.889559 10 O -10.184175 15.875338 11 O -10.183340 15.888554 12 O -1.062298 2.255737 13 O -0.975049 2.721613 14 O -0.862055 1.367306 15 O -0.749316 1.503028 16 O -0.749017 1.588140 17 O -0.740854 1.500473 18 O -0.635643 1.702969 19 O -0.608708 1.633412 20 O -0.593042 1.371600 21 O -0.591996 1.505018 22 O -0.525715 0.966611 23 O -0.496555 1.162356 24 O -0.496076 1.535606 25 O -0.476913 1.404611 26 O -0.461078 1.153630 27 O -0.430348 1.516092 28 O -0.424518 1.176415 29 O -0.412460 1.269268 30 O -0.399823 1.305352 31 O -0.388166 1.491396 32 O -0.380016 1.268798 33 O -0.375241 1.496508 34 O -0.349135 1.575601 35 O -0.341694 1.546144 36 O -0.317050 2.237299 37 O -0.306494 1.454060 38 O -0.304426 1.567176 39 O -0.263319 1.625509 40 O -0.254037 2.189490 41 O -0.232296 1.765804 42 V 0.014651 1.386307 43 V 0.076409 0.914682 44 V 0.090377 1.350043 45 V 0.118449 0.915370 46 V 0.120944 1.817269 47 V 0.138025 1.108773 48 V 0.138627 1.075989 49 V 0.140896 1.175044 50 V 0.159235 1.440245 51 V 0.160339 1.268310 52 V 0.164348 1.640214 53 V 0.181108 1.309790 54 V 0.183457 1.195504 55 V 0.193299 1.293622 56 V 0.203017 1.864236 57 V 0.209771 1.606374 58 V 0.220322 1.616143 59 V 0.225136 1.275003 60 V 0.232674 2.130789 61 V 0.239157 1.404541 62 V 0.253657 1.723523 63 V 0.287096 2.017774 64 V 0.305837 2.090830 65 V 0.343195 1.933147 66 V 0.408033 2.410758 67 V 0.412389 1.918135 68 V 0.482746 1.607612 69 V 0.506958 2.122413 70 V 0.526590 1.946934 71 V 0.533430 1.863218 72 V 0.535195 2.535941 73 V 0.560567 2.158458 74 V 0.565130 2.150286 75 V 0.580683 1.931197 76 V 0.598616 2.466566 77 V 0.604584 2.211988 78 V 0.615488 2.524669 79 V 0.636346 2.137670 80 V 0.642308 2.751909 81 V 0.655597 2.567421 82 V 0.685630 2.595806 83 V 0.686646 2.198751 84 V 0.706732 2.309872 85 V 0.730992 2.093318 86 V 0.748715 2.239176 87 V 0.792505 2.422604 88 V 0.804222 2.459425 89 V 0.819108 2.390633 90 V 0.821388 2.792954 91 V 0.840747 2.596892 92 V 0.842288 2.616829 93 V 0.850296 2.702206 94 V 0.852734 2.619087 95 V 0.859692 2.396036 96 V 0.867689 2.727238 97 V 0.885343 2.435805 98 V 0.891053 2.855560 99 V 0.900763 2.620502 100 V 0.915171 2.574328 101 V 0.933402 2.636546 102 V 0.947345 2.710837 103 V 0.952838 2.742675 104 V 0.972260 2.646007 105 V 0.983414 2.472683 106 V 1.016668 2.588838 107 V 1.062585 2.431435 108 V 1.108947 2.953698 109 V 1.115769 2.582027 110 V 1.144389 2.617845 111 V 1.173011 2.460273 112 V 1.190632 2.700094 113 V 1.213620 2.298725 114 V 1.262721 2.376099 115 V 1.282976 2.652597 116 V 1.303548 2.449386 117 V 1.394130 2.986284 118 V 1.394241 2.855531 119 V 1.478130 2.625452 120 V 1.489911 2.640380 121 V 1.509255 2.693658 122 V 1.585383 2.838673 123 V 1.621981 2.816922 124 V 1.643414 2.805936 125 V 1.684786 2.915509 126 V 1.704429 2.920817 127 V 1.708142 3.022680 128 V 1.710744 3.001714 129 V 1.749012 3.081673 130 V 1.752897 3.012490 131 V 1.760332 3.012254 132 V 1.804250 3.119760 133 V 1.827236 3.129017 134 V 1.830311 3.007385 135 V 1.863305 3.133848 136 V 1.867576 3.529046 137 V 1.921848 3.403062 138 V 1.954412 3.383492 139 V 1.962551 3.270993 140 V 1.965893 3.687126 141 V 1.984668 3.646774 142 V 2.026459 3.626877 143 V 2.033227 3.577933 144 V 2.059639 3.697542 145 V 2.061257 3.435443 146 V 2.101088 3.471449 147 V 2.103515 3.448341 148 V 2.135380 3.676608 149 V 2.209531 3.849361 150 V 2.219997 3.608399 151 V 2.227666 3.693742 152 V 2.240457 3.931154 153 V 2.270751 3.666335 154 V 2.290144 3.603362 155 V 2.300672 3.686042 156 V 2.360651 3.795547 157 V 2.393668 3.832397 158 V 2.404774 3.767027 159 V 2.435907 3.868943 160 V 2.438752 3.878742 161 V 2.468036 3.905488 162 V 2.477891 3.933407 163 V 2.542282 4.019858 164 V 2.594181 4.087614 165 V 2.614505 4.250314 166 V 2.657462 4.208843 167 V 2.663083 4.129370 168 V 2.693781 4.168842 169 V 2.695749 4.199906 170 V 2.700900 4.188367 171 V 2.748108 4.372066 172 V 2.775999 4.305863 173 V 2.842174 4.448656 174 V 2.868865 4.656322 175 V 2.892163 4.605708 176 V 2.927128 4.640472 177 V 2.974184 4.520308 178 V 3.134821 5.056647 179 V 4.000829 10.711677 180 V 4.173519 10.585723 181 V 4.180508 10.210341 182 V 4.268644 10.215492 183 V 4.300148 10.339913 184 V 4.429666 10.541532 185 V 4.432002 10.746366 186 V 4.564374 10.571720 187 V 4.566313 10.657345 188 V 4.719087 11.136520 189 V 4.982370 11.915073 Total kinetic energy from orbitals= 4.958027251584D+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 0.000443636 0.003019559 -0.006774544 2 6 0.000443705 -0.003020280 -0.006775331 3 6 -0.001139053 0.001543537 -0.004366527 4 6 -0.001139308 -0.001543451 -0.004367020 5 1 0.000525064 0.000149539 0.007337705 6 1 0.000525149 -0.000149093 0.007338290 7 1 0.000212395 -0.008753260 -0.001314122 8 1 0.000212637 0.008753450 -0.001313788 9 6 -0.008724721 -0.008364965 -0.000683827 10 1 0.001663761 0.000834435 0.002905776 11 1 0.005076210 0.001274978 -0.003089501 12 6 -0.008724829 0.008365182 -0.000683647 13 1 0.005076103 -0.001274873 -0.003089630 14 1 0.001663849 -0.000834662 0.002905984 15 6 -0.020027903 -0.000000228 -0.023118906 16 6 0.013406472 -0.006355122 0.003681786 17 6 0.013407442 0.006354718 0.003681573 18 1 -0.001551065 -0.000000047 0.008277384 19 1 -0.006648150 0.005531010 0.005124312 20 1 -0.006647918 -0.005531203 0.005124474 21 1 0.007758704 0.000000099 -0.001546263 22 8 0.002094220 0.012019698 0.005372815 23 8 0.002093600 -0.012019022 0.005373004 ------------------------------------------------------------------- Cartesian Forces: Max 0.023118906 RMS 0.006489503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945557 RMS 0.002958361 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 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33780 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61199233D-03 EMin= 3.63940321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204455 RMS(Int)= 0.00079931 Iteration 2 RMS(Cart)= 0.00077156 RMS(Int)= 0.00031593 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R9 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R12 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R13 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R15 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R18 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R19 2.72093 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R20 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R21 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R22 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R24 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R25 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A7 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A8 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A9 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A10 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A12 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A13 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A14 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A15 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A16 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A17 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A19 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A20 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A21 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A23 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A24 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A27 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A30 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A33 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A34 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A35 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A36 1.85503 0.00453 0.00000 0.02619 0.02586 1.88089 A37 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95560 -0.00292 0.00000 -0.03974 -0.04118 1.91442 A39 1.94886 0.00294 0.00000 0.03686 0.03675 1.98561 A40 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A41 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A42 1.81349 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A44 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A45 1.94886 0.00294 0.00000 0.03685 0.03675 1.98561 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A47 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A48 1.81349 0.00193 0.00000 0.04131 0.04210 1.85560 A49 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88983 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01029 1.88983 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14141 0.00007 0.00000 -0.00233 -0.00225 3.13953 D3 3.14140 -0.00007 0.00000 0.00234 0.00225 -3.13953 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D6 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D7 0.98949 0.00082 0.00000 0.00798 0.00801 0.99750 D8 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D9 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D10 -2.15193 0.00089 0.00000 0.00584 0.00587 -2.14606 D11 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D12 1.00627 0.00105 0.00000 0.00764 0.00769 1.01395 D13 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99750 D14 0.01233 0.00022 0.00000 0.00745 0.00752 0.01986 D15 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D16 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D17 -0.95548 -0.00018 0.00000 -0.00517 -0.00522 -0.96069 D18 1.15809 0.00044 0.00000 0.00525 0.00512 1.16321 D19 -3.09394 0.00029 0.00000 0.00642 0.00624 -3.08769 D20 -3.10879 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D21 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D22 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03628 D23 1.07408 -0.00014 0.00000 0.00585 0.00608 1.08016 D24 -3.09554 0.00048 0.00000 0.01627 0.01641 -3.07913 D25 -1.06438 0.00033 0.00000 0.01744 0.01754 -1.04684 D26 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D27 -3.11078 -0.00161 0.00000 -0.06356 -0.06291 3.10949 D28 -1.08457 0.00085 0.00000 -0.01339 -0.01353 -1.09810 D29 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D30 -0.95246 -0.00202 0.00000 -0.06751 -0.06693 -1.01938 D31 1.07376 0.00043 0.00000 -0.01733 -0.01754 1.05622 D32 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D33 1.16238 -0.00346 0.00000 -0.08347 -0.08292 1.07946 D34 -3.09459 -0.00101 0.00000 -0.03330 -0.03354 -3.12813 D35 3.09393 -0.00029 0.00000 -0.00642 -0.00624 3.08768 D36 -1.15810 -0.00044 0.00000 -0.00525 -0.00512 -1.16322 D37 0.95547 0.00018 0.00000 0.00517 0.00522 0.96069 D38 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D39 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D40 3.10878 0.00081 0.00000 0.01124 0.01112 3.11989 D41 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D42 3.09553 -0.00048 0.00000 -0.01627 -0.01641 3.07912 D43 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D44 -0.93851 -0.00086 0.00000 -0.00919 -0.00915 -0.94765 D45 3.11078 0.00161 0.00000 0.06356 0.06291 -3.10950 D46 1.08456 -0.00085 0.00000 0.01339 0.01352 1.09808 D47 -3.09684 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D48 0.95244 0.00202 0.00000 0.06751 0.06693 1.01937 D49 -1.07377 -0.00043 0.00000 0.01733 0.01754 -1.05623 D50 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D51 -1.16239 0.00346 0.00000 0.08347 0.08292 -1.07946 D52 3.09458 0.00101 0.00000 0.03330 0.03354 3.12812 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10271 -0.00001 0.00000 -0.00347 -0.00341 -2.10612 D55 2.13354 -0.00110 0.00000 -0.01923 -0.01922 2.11432 D56 -2.13353 0.00110 0.00000 0.01923 0.01922 -2.11431 D57 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 2.10272 0.00001 0.00000 0.00347 0.00341 2.10613 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D61 -2.04693 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D62 -2.42476 -0.00415 0.00000 -0.02294 -0.02334 -2.44810 D63 1.64393 0.00379 0.00000 0.04784 0.04800 1.69193 D64 -0.42585 -0.00030 0.00000 0.01731 0.01715 -0.40870 D65 2.42477 0.00415 0.00000 0.02294 0.02334 2.44811 D66 -1.64392 -0.00379 0.00000 -0.04784 -0.04800 -1.69193 D67 0.42586 0.00030 0.00000 -0.01732 -0.01715 0.40870 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 -2.21231 0.00402 0.00000 0.07969 0.07934 -2.13297 D70 2.09593 0.00270 0.00000 0.04309 0.04296 2.13889 D71 2.21233 -0.00402 0.00000 -0.07969 -0.07934 2.13298 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -1.97494 -0.00132 0.00000 -0.03660 -0.03639 -2.01132 D74 -2.09591 -0.00270 0.00000 -0.04309 -0.04296 -2.13887 D75 1.97496 0.00132 0.00000 0.03660 0.03638 2.01134 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 -1.81340 -0.00154 0.00000 -0.03115 -0.03126 -1.84466 D78 0.25937 -0.00073 0.00000 -0.01459 -0.01432 0.24504 D79 2.35865 -0.00077 0.00000 -0.02824 -0.02901 2.32964 D80 1.81338 0.00154 0.00000 0.03116 0.03127 1.84465 D81 -0.25938 0.00073 0.00000 0.01460 0.01433 -0.24506 D82 -2.35867 0.00077 0.00000 0.02824 0.02901 -2.32966 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178873 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.146865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621958 -0.667951 1.485438 2 6 0 -0.621954 0.667930 1.485447 3 6 0 -0.729506 1.291108 0.110474 4 6 0 -0.729512 -1.291109 0.110457 5 1 0 -0.554343 -1.290374 2.373457 6 1 0 -0.554336 1.290340 2.373475 7 1 0 -0.708605 2.383647 0.145806 8 1 0 -0.708617 -2.383649 0.145774 9 6 0 -2.041669 -0.777025 -0.551349 10 1 0 -2.119903 -1.169492 -1.573640 11 1 0 -2.903228 -1.169703 -0.001149 12 6 0 -2.041667 0.777039 -0.551335 13 1 0 -2.903222 1.169708 -0.001121 14 1 0 -2.119907 1.169524 -1.573618 15 6 0 2.343621 0.000001 0.289913 16 6 0 0.435119 -0.775066 -0.769032 17 6 0 0.435119 0.775071 -0.769026 18 1 0 3.401480 -0.000001 0.015763 19 1 0 0.349565 -1.193892 -1.777641 20 1 0 0.349557 1.193905 -1.777631 21 1 0 2.201622 0.000002 1.375099 22 8 0 1.734624 -1.148696 -0.285946 23 8 0 1.734628 1.148697 -0.285949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 1.513429 2.395830 2.582217 0.000000 5 H 1.086536 2.151299 3.437415 2.269770 0.000000 6 H 2.151299 1.086536 2.269770 3.437414 2.580714 7 H 3.333822 2.178493 1.093310 3.674986 4.299378 8 H 2.178493 3.333822 3.674986 1.093310 2.486287 9 C 2.485151 2.872633 2.537115 1.556928 3.321168 10 H 3.442867 3.870139 3.289983 2.187272 4.247960 11 H 2.768733 3.284976 3.285288 2.179962 3.342241 12 C 2.872631 2.485150 1.556928 2.537116 3.878239 13 H 3.284967 2.768727 2.179962 3.285283 4.148235 14 H 3.870140 3.442867 2.187273 3.289988 4.907289 15 C 3.266512 3.266507 3.338153 3.338160 3.795315 16 C 2.492293 2.877902 2.529616 1.547956 3.334639 17 C 2.877904 2.492294 1.547956 2.529616 3.888483 18 H 4.335223 4.335219 4.329085 4.329090 4.782501 19 H 3.445019 3.880460 3.302211 2.176872 4.249467 20 H 3.880459 3.445019 2.176871 3.302206 4.921403 21 H 2.903608 2.903599 3.443507 3.443520 3.202675 22 O 2.987038 3.462863 3.490233 2.499876 3.511676 23 O 3.462878 2.987049 2.499878 3.490240 4.273277 6 7 8 9 10 6 H 0.000000 7 H 2.486287 0.000000 8 H 4.299378 4.767296 0.000000 9 C 3.878241 3.500419 2.200965 0.000000 10 H 4.907289 4.192022 2.534224 1.097829 0.000000 11 H 4.148246 4.179026 2.512284 1.095080 1.756794 12 C 3.321166 2.200966 3.500419 1.554064 2.200047 13 H 3.342233 2.512286 4.179021 2.198817 2.925450 14 H 4.247958 2.534223 4.192027 2.200047 2.339016 15 C 3.795307 3.875387 3.875399 4.532357 4.976302 16 C 3.888480 3.481739 2.175441 2.486336 2.707601 17 C 3.334642 2.175440 3.481739 2.931018 3.310115 18 H 4.782496 4.753050 4.753060 5.527499 5.863410 19 H 4.921403 4.197399 2.496958 2.719479 2.478000 20 H 4.249470 2.496959 4.197394 3.332611 3.424250 21 H 3.202660 3.957568 3.957590 4.724456 5.360816 22 O 4.273260 4.316622 2.771447 3.803809 4.063984 23 O 3.511689 2.771445 4.316631 4.247265 4.678627 11 12 13 14 15 11 H 0.000000 12 C 2.198817 0.000000 13 H 2.339411 1.095080 0.000000 14 H 2.925446 1.097829 1.756795 0.000000 15 C 5.383525 4.532355 5.383519 4.976305 0.000000 16 C 3.448180 2.931023 3.939081 3.310128 2.316133 17 C 3.939079 2.486336 3.448179 2.707604 2.316131 18 H 6.412318 5.527499 6.412314 5.863415 1.092806 19 H 3.706369 3.332624 4.395822 3.424274 3.110694 20 H 4.395810 2.719473 3.706365 2.477997 3.110697 21 H 5.414957 4.724451 5.414945 5.360814 1.094437 22 O 4.646635 4.247265 5.192854 4.678638 1.421968 23 O 5.192860 3.803810 4.646636 4.063984 1.421967 16 17 18 19 20 16 C 0.000000 17 C 1.550137 0.000000 18 H 3.164794 3.164795 0.000000 19 H 1.095457 2.213919 3.735754 0.000000 20 H 2.213919 1.095457 3.735760 2.387797 0.000000 21 H 2.884191 2.884187 1.813134 3.846461 3.846459 22 O 1.435856 2.371277 2.046689 2.036071 3.103435 23 O 2.371277 1.435856 2.046687 3.103428 2.036069 21 22 23 21 H 0.000000 22 O 2.072839 0.000000 23 O 2.072840 2.297392 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 0.631364 0.667951 1.479331 2 6 0 0.631360 -0.667930 1.479340 3 6 0 0.730740 -1.291108 0.103753 4 6 0 0.730747 1.291109 0.103735 5 1 0 0.569026 1.290374 2.367736 6 1 0 0.569018 -1.290340 2.367754 7 1 0 0.710049 -2.383647 0.139208 8 1 0 0.710063 2.383649 0.139175 9 6 0 2.038948 0.777024 -0.565855 10 1 0 2.111107 1.169490 -1.588593 11 1 0 2.903761 1.169702 -0.020783 12 6 0 2.038947 -0.777040 -0.565841 13 1 0 2.903755 -1.169709 -0.020755 14 1 0 2.111111 -1.169525 -1.588570 15 6 0 -2.341266 0.000000 0.301446 16 6 0 -0.439089 0.775066 -0.768819 17 6 0 -0.439090 -0.775071 -0.768813 18 1 0 -3.400735 0.000002 0.033586 19 1 0 -0.359529 1.193891 -1.777919 20 1 0 -0.359522 -1.193905 -1.777908 21 1 0 -2.192822 -0.000001 1.385769 22 8 0 -1.735701 1.148696 -0.278021 23 8 0 -1.735706 -1.148696 -0.278024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391906 1.1590130 1.0566834 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 674.1479966215 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003123 0.000000 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294499 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000052260 -0.003884482 -0.001276049 2 6 0.000052262 0.003884471 -0.001276083 3 6 -0.000114154 0.000417208 0.000885872 4 6 -0.000114145 -0.000417147 0.000885702 5 1 0.000087095 0.001079449 0.000857559 6 1 0.000087113 -0.001079426 0.000857542 7 1 -0.000084595 0.000379995 -0.000025510 8 1 -0.000084533 -0.000380008 -0.000025497 9 6 -0.000730753 -0.001048776 -0.000625386 10 1 0.000553703 0.000229063 0.000030908 11 1 0.000693054 0.000213420 0.000187298 12 6 -0.000730773 0.001048799 -0.000625302 13 1 0.000693029 -0.000213442 0.000187249 14 1 0.000553751 -0.000229065 0.000030899 15 6 -0.007297247 -0.000000238 -0.008430304 16 6 0.005339911 -0.002322881 0.001614860 17 6 0.005340127 0.002322940 0.001614637 18 1 0.002176830 -0.000000048 0.002023267 19 1 -0.001180705 0.000409133 -0.000774952 20 1 -0.001180714 -0.000409190 -0.000774978 21 1 0.002039666 0.000000025 0.002533234 22 8 -0.003075422 0.005434129 0.001062457 23 8 -0.003075760 -0.005433927 0.001062577 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430304 RMS 0.002241642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066495 RMS 0.000916450 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=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3728D-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 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38990 0.39050 0.51772 RFO step: Lambda=-5.08794848D-04 EMin= 3.65912442D-03 Quartic linear search produced a step of 0.16917. Iteration 1 RMS(Cart)= 0.00719046 RMS(Int)= 0.00008113 Iteration 2 RMS(Cart)= 0.00004979 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R7 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R12 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R13 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R14 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R18 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R19 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R21 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93187 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A3 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A6 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A8 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A9 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A11 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A12 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A15 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A16 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A17 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A18 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A19 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A20 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A21 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A22 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A23 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A24 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A27 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A32 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A33 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A34 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A35 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A36 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90744 A39 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98571 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A45 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98572 A46 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A49 1.88983 0.00050 -0.00174 0.00340 0.00172 1.89155 A50 1.88983 0.00050 -0.00174 0.00340 0.00172 1.89155 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D3 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D6 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00924 D7 0.99750 -0.00044 0.00136 -0.00401 -0.00265 0.99485 D8 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D9 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13104 D10 -2.14606 -0.00042 0.00099 -0.00300 -0.00201 -2.14807 D11 -3.12371 0.00002 0.00091 -0.00188 -0.00096 -3.12466 D12 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D13 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D14 0.01986 0.00001 0.00127 -0.00289 -0.00160 0.01825 D15 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13103 D16 2.14606 0.00042 -0.00099 0.00300 0.00201 2.14807 D17 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D18 1.16321 0.00021 0.00087 0.00399 0.00484 1.16805 D19 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D20 -3.11990 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D21 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D22 1.03628 0.00001 0.00006 0.00205 0.00211 1.03840 D23 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D24 -3.07913 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D25 -1.04684 0.00000 0.00297 0.00097 0.00395 -1.04290 D26 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D27 3.10949 -0.00043 -0.01064 -0.00462 -0.01514 3.09435 D28 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D29 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D30 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D31 1.05622 0.00053 -0.00297 0.00629 0.00330 1.05951 D32 -1.08239 -0.00008 -0.00184 0.00059 -0.00129 -1.08368 D33 1.07946 -0.00031 -0.01403 0.00010 -0.01383 1.06563 D34 -3.12813 0.00045 -0.00567 0.00599 0.00028 -3.12785 D35 3.08768 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D36 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D37 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D38 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D39 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D40 3.11989 0.00004 0.00188 -0.00092 0.00094 3.12083 D41 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D42 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07810 D43 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D44 -0.94765 0.00020 -0.00155 0.00414 0.00260 -0.94505 D45 -3.10950 0.00043 0.01064 0.00462 0.01514 -3.09436 D46 1.09808 -0.00033 0.00229 -0.00127 0.00104 1.09912 D47 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D48 1.01937 0.00024 0.01132 -0.00040 0.01081 1.03019 D49 -1.05623 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D50 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D51 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06564 D52 3.12812 -0.00045 0.00567 -0.00599 -0.00028 3.12784 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10612 0.00021 -0.00058 0.00320 0.00263 -2.10349 D55 2.11432 -0.00015 -0.00325 -0.00143 -0.00468 2.10964 D56 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D57 2.06275 0.00036 0.00267 0.00463 0.00731 2.07007 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10613 -0.00021 0.00058 -0.00320 -0.00264 2.10350 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06274 -0.00036 -0.00267 -0.00463 -0.00732 -2.07006 D62 -2.44810 -0.00119 -0.00395 -0.00745 -0.01151 -2.45961 D63 1.69193 0.00109 0.00812 0.01016 0.01834 1.71027 D64 -0.40870 0.00004 0.00290 0.00302 0.00591 -0.40279 D65 2.44811 0.00119 0.00395 0.00744 0.01151 2.45962 D66 -1.69193 -0.00109 -0.00812 -0.01016 -0.01834 -1.71027 D67 0.40870 -0.00004 -0.00290 -0.00302 -0.00591 0.40280 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D70 2.13889 -0.00013 0.00727 -0.00747 -0.00023 2.13866 D71 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12048 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -2.01132 -0.00046 -0.00616 -0.00662 -0.01273 -2.02405 D74 -2.13887 0.00013 -0.00727 0.00747 0.00022 -2.13865 D75 2.01134 0.00046 0.00615 0.00662 0.01272 2.02406 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 -1.84466 -0.00018 -0.00529 0.00019 -0.00511 -1.84977 D78 0.24504 -0.00013 -0.00242 -0.00192 -0.00429 0.24076 D79 2.32964 -0.00029 -0.00491 -0.00169 -0.00674 2.32290 D80 1.84465 0.00018 0.00529 -0.00019 0.00511 1.84976 D81 -0.24506 0.00013 0.00242 0.00192 0.00429 -0.24077 D82 -2.32966 0.00029 0.00491 0.00169 0.00675 -2.32291 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029417 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621736 -0.669109 1.486680 2 6 0 -0.621733 0.669090 1.486689 3 6 0 -0.729146 1.294301 0.113793 4 6 0 -0.729151 -1.294302 0.113776 5 1 0 -0.552832 -1.280456 2.383102 6 1 0 -0.552827 1.280425 2.383119 7 1 0 -0.709352 2.386722 0.147695 8 1 0 -0.709360 -2.386723 0.147664 9 6 0 -2.036990 -0.778365 -0.554768 10 1 0 -2.104889 -1.169427 -1.577699 11 1 0 -2.898438 -1.171668 -0.008010 12 6 0 -2.036989 0.778378 -0.554755 13 1 0 -2.898434 1.171672 -0.007987 14 1 0 -2.104891 1.169456 -1.577679 15 6 0 2.334356 -0.000001 0.280364 16 6 0 0.433468 -0.775735 -0.765948 17 6 0 0.433468 0.775742 -0.765941 18 1 0 3.397823 -0.000002 0.017938 19 1 0 0.333998 -1.187323 -1.776828 20 1 0 0.333993 1.187340 -1.776816 21 1 0 2.213438 -0.000002 1.371935 22 8 0 1.726563 -1.144031 -0.286330 23 8 0 1.726566 1.144032 -0.286328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 1.512373 2.398194 2.588603 0.000000 5 H 1.087228 2.146866 3.436601 2.276208 0.000000 6 H 2.146866 1.087228 2.276208 3.436601 2.560881 7 H 3.337463 2.179643 1.093126 3.681234 4.297644 8 H 2.179643 3.337463 3.681234 1.093126 2.499102 9 C 2.486442 2.875000 2.540349 1.556787 3.329550 10 H 3.441000 3.869156 3.289949 2.183881 4.255485 11 H 2.769483 3.287232 3.286588 2.176161 3.351286 12 C 2.874999 2.486441 1.556787 2.540349 3.882335 13 H 3.287226 2.769478 2.176161 3.286585 4.151155 14 H 3.869156 3.441000 2.183881 3.289952 4.909048 15 C 3.262113 3.262110 3.329867 3.329871 3.794328 16 C 2.489811 2.876689 2.531929 1.547420 3.338270 17 C 2.876691 2.489812 1.547420 2.531929 3.888085 18 H 4.331485 4.331483 4.326232 4.326235 4.779251 19 H 3.439834 3.874304 3.295934 2.171661 4.254428 20 H 3.874303 3.439834 2.171660 3.295930 4.917458 21 H 2.915318 2.915312 3.452093 3.452101 3.211584 22 O 2.980541 3.456226 3.483686 2.492628 3.512851 23 O 3.456235 2.980549 2.492630 3.483691 4.266106 6 7 8 9 10 6 H 0.000000 7 H 2.499103 0.000000 8 H 4.297643 4.773446 0.000000 9 C 3.882337 3.503406 2.200643 0.000000 10 H 4.909048 4.191742 2.531045 1.097236 0.000000 11 H 4.151162 4.180727 2.508517 1.093491 1.758877 12 C 3.329549 2.200643 3.503406 1.556743 2.201128 13 H 3.351281 2.508518 4.180723 2.200840 2.928217 14 H 4.255484 2.531044 4.191746 2.201128 2.338883 15 C 3.794324 3.870169 3.870176 4.517961 4.952459 16 C 3.888083 3.484525 2.176241 2.479469 2.693917 17 C 3.338272 2.176241 3.484525 2.926262 3.299377 18 H 4.779248 4.752070 4.752076 5.520058 5.847516 19 H 4.917458 4.191201 2.496162 2.698567 2.447068 20 H 4.254430 2.496163 4.191197 3.313451 3.397373 21 H 3.211574 3.967104 3.967118 4.731192 5.358716 22 O 4.266095 4.311412 2.768818 3.790792 4.043303 23 O 3.512860 2.768818 4.311418 4.234623 4.658302 11 12 13 14 15 11 H 0.000000 12 C 2.200841 0.000000 13 H 2.343339 1.093491 0.000000 14 H 2.928214 1.097236 1.758877 0.000000 15 C 5.370111 4.517960 5.370107 4.952462 0.000000 16 C 3.439888 2.926265 3.932997 3.299386 2.304324 17 C 3.932996 2.479469 3.439887 2.693919 2.304323 18 H 6.404403 5.520058 6.404400 5.847520 1.095367 19 H 3.684780 3.313461 4.375188 3.397389 3.105351 20 H 4.375180 2.698563 3.684778 2.447066 3.105353 21 H 5.422944 4.731188 5.422936 5.358715 1.098248 22 O 4.633450 4.234623 5.179821 4.658310 1.413988 23 O 5.179825 3.790793 4.633450 4.043304 1.413987 16 17 18 19 20 16 C 0.000000 17 C 1.551476 0.000000 18 H 3.162853 3.162854 0.000000 19 H 1.095982 2.210296 3.744054 0.000000 20 H 2.210297 1.095982 3.744059 2.374663 0.000000 21 H 2.888009 2.888007 1.798909 3.854443 3.854442 22 O 1.427505 2.363820 2.048046 2.040268 3.097755 23 O 2.363820 1.427505 2.048046 3.097750 2.040267 21 22 23 21 H 0.000000 22 O 2.072605 0.000000 23 O 2.072606 2.288064 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 0.629708 0.669106 1.480691 2 6 0 0.629705 -0.669092 1.480698 3 6 0 0.728905 -1.294301 0.107182 4 6 0 0.728909 1.294302 0.107170 5 1 0 0.566167 1.280452 2.377511 6 1 0 0.566162 -1.280429 2.377522 7 1 0 0.709313 -2.386722 0.141200 8 1 0 0.709321 2.386723 0.141178 9 6 0 2.032726 0.778367 -0.569185 10 1 0 2.094505 1.169430 -1.592503 11 1 0 2.897429 1.171668 -0.027589 12 6 0 2.032726 -0.778376 -0.569175 13 1 0 2.897425 -1.171671 -0.027570 14 1 0 2.094508 -1.169453 -1.592488 15 6 0 -2.333547 0.000000 0.292077 16 6 0 -0.438951 0.775736 -0.765585 17 6 0 -0.438951 -0.775740 -0.765581 18 1 0 -3.398564 0.000002 0.036017 19 1 0 -0.345529 1.187327 -1.777041 20 1 0 -0.345524 -1.187336 -1.777033 21 1 0 -2.206102 0.000000 1.382905 22 8 0 -1.729154 1.144032 -0.278240 23 8 0 -1.729157 -1.144032 -0.278243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387979 1.1642233 1.0614587 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 675.1336421596 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000138 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670320 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000160981 -0.001030116 -0.000226023 2 6 -0.000160906 0.001030151 -0.000225988 3 6 -0.000287372 -0.000624091 0.000754586 4 6 -0.000287318 0.000624107 0.000754583 5 1 0.000027284 0.000409674 -0.000182542 6 1 0.000027292 -0.000409702 -0.000182585 7 1 0.000008598 0.000486010 0.000036142 8 1 0.000008610 -0.000486019 0.000036128 9 6 0.000020322 0.000312578 -0.000024908 10 1 -0.000016216 0.000056622 -0.000164585 11 1 -0.000461684 0.000083678 0.000175164 12 6 0.000020321 -0.000312588 -0.000024887 13 1 -0.000461690 -0.000083671 0.000175139 14 1 -0.000016196 -0.000056607 -0.000164612 15 6 0.000270313 -0.000000144 -0.000764877 16 6 0.001284979 -0.001192543 0.000418259 17 6 0.001285051 0.001192483 0.000418202 18 1 0.000711192 0.000000012 -0.000119167 19 1 0.000100917 -0.000153504 -0.000575664 20 1 0.000100932 0.000153489 -0.000575697 21 1 0.000104335 0.000000047 0.000759235 22 8 -0.001058846 0.001004134 -0.000148019 23 8 -0.001058937 -0.001004001 -0.000147885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285051 RMS 0.000528786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845565 RMS 0.000256532 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5718D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37867 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24300931D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07031 -0.07031 Iteration 1 RMS(Cart)= 0.00577287 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R7 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R18 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R21 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A3 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A6 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A7 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A8 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A9 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A11 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A12 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A15 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90130 A16 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A20 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A23 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A33 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A34 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A35 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98572 0.00045 0.00001 0.00327 0.00328 1.98899 A46 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A48 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D3 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D6 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D7 0.99485 0.00008 -0.00019 0.00083 0.00064 0.99548 D8 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D9 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D10 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14601 D11 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D12 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D13 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D14 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D15 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D16 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D17 -0.95598 0.00001 0.00033 -0.00029 0.00004 -0.95594 D18 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D19 -3.07993 0.00001 0.00055 0.00063 0.00117 -3.07876 D20 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D21 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D22 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D23 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D24 -3.07810 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D25 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D26 0.94505 -0.00005 -0.00018 0.00021 0.00003 0.94507 D27 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D28 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09934 D29 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D30 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D31 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D32 -1.08368 0.00004 -0.00009 0.00011 0.00001 -1.08366 D33 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06324 D34 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D35 3.07993 -0.00001 -0.00055 -0.00063 -0.00117 3.07875 D36 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D37 0.95598 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D38 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D39 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D40 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D41 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D42 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D43 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D44 -0.94505 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D45 -3.09436 0.00007 0.00106 0.00132 0.00239 -3.09198 D46 1.09912 -0.00010 0.00007 0.00014 0.00021 1.09933 D47 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D48 1.03019 0.00005 0.00076 0.00168 0.00244 1.03262 D49 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D50 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D51 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D52 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10349 -0.00009 0.00019 -0.00133 -0.00115 -2.10463 D55 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D56 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D57 2.07007 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10350 0.00009 -0.00019 0.00133 0.00114 2.10464 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07006 0.00011 -0.00051 0.00123 0.00071 -2.06934 D62 -2.45961 0.00016 -0.00081 0.01124 0.01043 -2.44919 D63 1.71027 0.00008 0.00129 0.01240 0.01368 1.72396 D64 -0.40279 0.00028 0.00042 0.01304 0.01345 -0.38934 D65 2.45962 -0.00016 0.00081 -0.01124 -0.01043 2.44919 D66 -1.71027 -0.00008 -0.00129 -0.01240 -0.01369 -1.72395 D67 0.40280 -0.00028 -0.00042 -0.01304 -0.01345 0.38935 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12047 0.00005 0.00088 0.00090 0.00177 -2.11869 D70 2.13866 0.00029 -0.00002 0.00288 0.00287 2.14153 D71 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02405 0.00024 -0.00089 0.00199 0.00109 -2.02296 D74 -2.13865 -0.00029 0.00002 -0.00289 -0.00287 -2.14152 D75 2.02406 -0.00024 0.00089 -0.00199 -0.00110 2.02297 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84977 0.00005 -0.00036 -0.00747 -0.00784 -1.85761 D78 0.24076 -0.00007 -0.00030 -0.00736 -0.00767 0.23309 D79 2.32290 -0.00017 -0.00047 -0.00922 -0.00971 2.31319 D80 1.84976 -0.00005 0.00036 0.00748 0.00784 1.85760 D81 -0.24077 0.00007 0.00030 0.00736 0.00768 -0.23309 D82 -2.32291 0.00017 0.00047 0.00923 0.00971 -2.31320 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045450 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.114593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628004 -0.669326 1.488054 2 6 0 -0.628002 0.669308 1.488063 3 6 0 -0.731610 1.294431 0.115908 4 6 0 -0.731614 -1.294432 0.115891 5 1 0 -0.560121 -1.277865 2.385927 6 1 0 -0.560117 1.277834 2.385943 7 1 0 -0.712426 2.387504 0.150322 8 1 0 -0.712433 -2.387505 0.150291 9 6 0 -2.038579 -0.778119 -0.556090 10 1 0 -2.103666 -1.168173 -1.579728 11 1 0 -2.902945 -1.169682 -0.011709 12 6 0 -2.038578 0.778131 -0.556078 13 1 0 -2.902942 1.169687 -0.011689 14 1 0 -2.103667 1.168200 -1.579710 15 6 0 2.342742 -0.000002 0.275227 16 6 0 0.435010 -0.776489 -0.761893 17 6 0 0.435011 0.776497 -0.761885 18 1 0 3.404639 -0.000002 0.001284 19 1 0 0.336354 -1.186998 -1.774260 20 1 0 0.336351 1.187017 -1.774246 21 1 0 2.237489 -0.000005 1.369864 22 8 0 1.727006 -1.142972 -0.282914 23 8 0 1.727009 1.142974 -0.282907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 1.511398 2.397887 2.588863 0.000000 5 H 1.086785 2.145285 3.434982 2.276565 0.000000 6 H 2.145285 1.086785 2.276565 3.434982 2.555699 7 H 3.337794 2.179192 1.093783 3.682147 4.296051 8 H 2.179192 3.337793 3.682147 1.093783 2.500513 9 C 2.485977 2.874602 2.540712 1.557657 3.330322 10 H 3.440598 3.868496 3.289701 2.184855 4.256874 11 H 2.770380 3.287334 3.286767 2.178652 3.353980 12 C 2.874601 2.485977 1.557657 2.540712 3.881797 13 H 3.287331 2.770377 2.178652 3.286765 4.150648 14 H 3.868496 3.440598 2.184856 3.289703 4.908364 15 C 3.277846 3.277844 3.339548 3.339551 3.809803 16 C 2.490732 2.877955 2.533821 1.549122 3.339226 17 C 2.877956 2.490733 1.549122 2.533821 3.888368 18 H 4.349792 4.349791 4.335580 4.335582 4.799873 19 H 3.441026 3.875384 3.297085 2.173652 4.256650 20 H 3.875384 3.441026 2.173652 3.297083 4.917962 21 H 2.944998 2.944994 3.473258 3.473264 3.239126 22 O 2.984416 3.459303 3.484937 2.495355 3.517365 23 O 3.459309 2.984421 2.495356 3.484941 4.267798 6 7 8 9 10 6 H 0.000000 7 H 2.500513 0.000000 8 H 4.296051 4.775009 0.000000 9 C 3.881798 3.504122 2.201763 0.000000 10 H 4.908364 4.191832 2.532838 1.097366 0.000000 11 H 4.150653 4.180694 2.511510 1.093984 1.759981 12 C 3.330321 2.201763 3.504122 1.556251 2.200044 13 H 3.353977 2.511510 4.180692 2.199419 2.926291 14 H 4.256873 2.532837 4.191834 2.200044 2.336372 15 C 3.809800 3.879412 3.879417 4.526868 4.957421 16 C 3.888367 3.487062 2.178090 2.482137 2.695764 17 C 3.339227 2.178090 3.487062 2.928794 3.300831 18 H 4.799871 4.761578 4.761582 5.526732 5.848559 19 H 4.917962 4.192973 2.499013 2.700264 2.447834 20 H 4.256651 2.499013 4.192971 3.314508 3.396828 21 H 3.239119 3.986162 3.986171 4.753895 5.376833 22 O 4.267790 4.313095 2.772614 3.793069 4.044306 23 O 3.517370 2.772614 4.313099 4.236140 4.658027 11 12 13 14 15 11 H 0.000000 12 C 2.199420 0.000000 13 H 2.339370 1.093984 0.000000 14 H 2.926289 1.097366 1.759981 0.000000 15 C 5.382167 4.526867 5.382164 4.957423 0.000000 16 C 3.443737 2.928795 3.936030 3.300836 2.306077 17 C 3.936030 2.482136 3.443736 2.695766 2.306077 18 H 6.415134 5.526731 6.415132 5.848562 1.096663 19 H 3.687810 3.314514 4.376489 3.396838 3.104022 20 H 4.376484 2.700261 3.687808 2.447833 3.104023 21 H 5.449858 4.753893 5.449853 5.376832 1.099685 22 O 4.637964 4.236140 5.182507 4.658031 1.413165 23 O 5.182510 3.793070 4.637965 4.044306 1.413164 16 17 18 19 20 16 C 0.000000 17 C 1.552986 0.000000 18 H 3.162921 3.162921 0.000000 19 H 1.096876 2.211323 3.738434 0.000000 20 H 2.211324 1.096876 3.738437 2.374016 0.000000 21 H 2.897627 2.897626 1.798680 3.861189 3.861188 22 O 1.425828 2.362843 2.049781 2.039599 3.096263 23 O 2.362843 1.425828 2.049781 3.096260 2.039598 21 22 23 21 H 0.000000 22 O 2.073316 0.000000 23 O 2.073316 2.285946 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 0.636760 0.669321 1.480459 2 6 0 0.636758 -0.669312 1.480463 3 6 0 0.730984 -1.294431 0.107629 4 6 0 0.730987 1.294432 0.107621 5 1 0 0.575017 1.277857 2.378776 6 1 0 0.575014 -1.277842 2.378784 7 1 0 0.712036 -2.387504 0.142170 8 1 0 0.712042 2.387505 0.142156 9 6 0 2.033328 0.778122 -0.573281 10 1 0 2.091415 1.168179 -1.597339 11 1 0 2.901395 1.169683 -0.034820 12 6 0 2.033327 -0.778129 -0.573274 13 1 0 2.901393 -1.169686 -0.034808 14 1 0 2.091417 -1.168194 -1.597329 15 6 0 -2.342207 0.000000 0.287967 16 6 0 -0.441610 0.776492 -0.762168 17 6 0 -0.441611 -0.776494 -0.762165 18 1 0 -3.405953 0.000001 0.021289 19 1 0 -0.349877 1.187005 -1.775184 20 1 0 -0.349874 -1.187011 -1.775179 21 1 0 -2.229474 0.000000 1.381858 22 8 0 -1.730302 1.142973 -0.274366 23 8 0 -1.730304 -1.142973 -0.274368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401211 1.1612030 1.0588842 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 674.8119203419 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000690 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701003 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000130935 -0.000139865 -0.000073776 2 6 0.000130951 0.000139887 -0.000073764 3 6 -0.000091232 0.000002553 0.000342745 4 6 -0.000091204 -0.000002545 0.000342762 5 1 -0.000003259 0.000024551 -0.000076591 6 1 -0.000003258 -0.000024561 -0.000076603 7 1 -0.000005212 0.000089874 -0.000029069 8 1 -0.000005206 -0.000089875 -0.000029081 9 6 0.000250228 0.000136891 -0.000058946 10 1 -0.000038988 -0.000046466 -0.000024527 11 1 -0.000019188 -0.000070082 0.000044322 12 6 0.000250229 -0.000136889 -0.000058902 13 1 -0.000019202 0.000070085 0.000044303 14 1 -0.000038968 0.000046475 -0.000024530 15 6 0.000236200 -0.000000067 0.000267541 16 6 0.000250558 -0.000267849 -0.000239437 17 6 0.000250551 0.000267838 -0.000239488 18 1 -0.000063212 -0.000000016 -0.000272918 19 1 0.000015757 -0.000036062 -0.000066597 20 1 0.000015766 0.000036040 -0.000066624 21 1 -0.000110130 0.000000010 0.000057599 22 8 -0.000521019 -0.000199918 0.000155754 23 8 -0.000521099 0.000199993 0.000155829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521099 RMS 0.000163653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389207 RMS 0.000088602 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=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2480D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21745 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37303 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00345166D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98065 0.03839 -0.01904 Iteration 1 RMS(Cart)= 0.00124885 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R7 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R14 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R18 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A8 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A9 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A16 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A20 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A21 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A22 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A23 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A24 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A33 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A34 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A35 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A36 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D3 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D6 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D7 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D8 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D9 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D10 -2.14601 0.00000 -0.00008 0.00077 0.00070 -2.14532 D11 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D12 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D13 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D14 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D15 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D16 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D17 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D18 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D19 -3.07876 0.00003 0.00013 0.00030 0.00042 -3.07833 D20 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D21 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D22 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D23 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D24 -3.07865 0.00000 0.00003 0.00000 0.00003 -3.07861 D25 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D26 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D27 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D28 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09753 D29 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D30 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D31 1.05925 0.00004 0.00007 0.00155 0.00162 1.06087 D32 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D33 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D34 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D35 3.07875 -0.00003 -0.00013 -0.00030 -0.00042 3.07833 D36 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D37 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D38 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D39 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D40 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D41 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D42 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D43 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D44 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D45 -3.09198 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D46 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D47 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D48 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D49 -1.05925 -0.00004 -0.00007 -0.00155 -0.00161 -1.06087 D50 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D51 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D52 3.12806 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D55 2.10921 0.00004 -0.00008 0.00057 0.00049 2.10969 D56 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D57 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06934 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D62 -2.44919 0.00016 -0.00042 0.00674 0.00632 -2.44287 D63 1.72396 0.00001 0.00008 0.00562 0.00571 1.72966 D64 -0.38934 0.00005 -0.00015 0.00550 0.00536 -0.38398 D65 2.44919 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D66 -1.72395 -0.00001 -0.00008 -0.00562 -0.00571 -1.72966 D67 0.38935 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D70 2.14153 -0.00023 -0.00006 -0.00249 -0.00255 2.13898 D71 2.11870 0.00011 -0.00020 0.00141 0.00120 2.11990 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D74 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D75 2.02297 0.00013 0.00026 0.00107 0.00134 2.02430 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85761 0.00004 0.00005 -0.00189 -0.00184 -1.85945 D78 0.23309 -0.00004 0.00007 -0.00327 -0.00320 0.22988 D79 2.31319 0.00002 0.00006 -0.00223 -0.00217 2.31102 D80 1.85760 -0.00004 -0.00005 0.00189 0.00184 1.85944 D81 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22989 D82 -2.31320 -0.00002 -0.00006 0.00223 0.00217 -2.31102 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005756 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.994636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627077 -0.669393 1.487388 2 6 0 -0.627075 0.669375 1.487397 3 6 0 -0.732038 1.294665 0.115794 4 6 0 -0.732041 -1.294665 0.115778 5 1 0 -0.558308 -1.277477 2.385335 6 1 0 -0.558305 1.277447 2.385351 7 1 0 -0.713110 2.387916 0.150101 8 1 0 -0.713115 -2.387916 0.150070 9 6 0 -2.038581 -0.778058 -0.556462 10 1 0 -2.103869 -1.168343 -1.580069 11 1 0 -2.903025 -1.169605 -0.011934 12 6 0 -2.038579 0.778069 -0.556451 13 1 0 -2.903023 1.169610 -0.011916 14 1 0 -2.103869 1.168369 -1.580052 15 6 0 2.341897 -0.000002 0.276349 16 6 0 0.434804 -0.776959 -0.762027 17 6 0 0.434805 0.776968 -0.762018 18 1 0 3.402870 -0.000002 -0.001762 19 1 0 0.337452 -1.188052 -1.774487 20 1 0 0.337451 1.188073 -1.774473 21 1 0 2.239894 -0.000007 1.371560 22 8 0 1.724873 -1.143303 -0.279907 23 8 0 1.724876 1.143305 -0.279898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.397876 1.511058 0.000000 4 C 1.511058 2.397876 2.589330 0.000000 5 H 1.086648 2.145054 3.434663 2.276262 0.000000 6 H 2.145054 1.086648 2.276262 3.434663 2.554924 7 H 3.338094 2.179253 1.093953 3.682789 4.295967 8 H 2.179252 3.338094 3.682789 1.093953 2.500689 9 C 2.486257 2.874851 2.540701 1.557509 3.330885 10 H 3.440808 3.868782 3.290027 2.184895 4.257358 11 H 2.770942 3.287824 3.286658 2.178330 3.355031 12 C 2.874851 2.486257 1.557509 2.540701 3.882084 13 H 3.287822 2.770940 2.178330 3.286657 4.151233 14 H 3.868782 3.440807 2.184895 3.290028 4.908687 15 C 3.275592 3.275591 3.339314 3.339316 3.806698 16 C 2.489785 2.877390 2.534505 1.549222 3.338064 17 C 2.877391 2.489785 1.549222 2.534505 3.887524 18 H 4.348118 4.348117 4.334449 4.334450 4.798031 19 H 3.440807 3.875595 3.298614 2.174461 4.256113 20 H 3.875594 3.440807 2.174461 3.298613 4.917857 21 H 2.946357 2.946355 3.476421 3.476425 3.238766 22 O 2.979865 3.455550 3.483774 2.493172 3.512041 23 O 3.455554 2.979868 2.493173 3.483776 4.263399 6 7 8 9 10 6 H 0.000000 7 H 2.500689 0.000000 8 H 4.295967 4.775832 0.000000 9 C 3.882085 3.504211 2.201747 0.000000 10 H 4.908687 4.192216 2.532773 1.097431 0.000000 11 H 4.151235 4.180662 2.511222 1.094113 1.760028 12 C 3.330885 2.201747 3.504211 1.556127 2.200131 13 H 3.355029 2.511222 4.180661 2.199364 2.926392 14 H 4.257357 2.532773 4.192217 2.200131 2.336711 15 C 3.806696 3.879582 3.879585 4.526315 4.957433 16 C 3.887523 3.487996 2.178261 2.481912 2.695781 17 C 3.338065 2.178261 3.487996 2.928821 3.301258 18 H 4.798030 4.760935 4.760937 5.524713 5.846388 19 H 4.917857 4.194671 2.499457 2.701335 2.449130 20 H 4.256114 2.499457 4.194670 3.315833 3.398607 21 H 3.238762 3.989282 3.989287 4.756888 5.380093 22 O 4.263395 4.312560 2.770872 3.791237 4.043553 23 O 3.512045 2.770872 4.312562 4.234587 4.657623 11 12 13 14 15 11 H 0.000000 12 C 2.199364 0.000000 13 H 2.339215 1.094113 0.000000 14 H 2.926391 1.097431 1.760028 0.000000 15 C 5.381476 4.526315 5.381475 4.957434 0.000000 16 C 3.443532 2.928822 3.936100 3.301261 2.306272 17 C 3.936099 2.481912 3.443532 2.695782 2.306271 18 H 6.413454 5.524713 6.413453 5.846389 1.096818 19 H 3.688851 3.315836 4.377888 3.398614 3.104060 20 H 4.377885 2.701333 3.688850 2.449129 3.104061 21 H 5.452673 4.756887 5.452669 5.380093 1.099951 22 O 4.635725 4.234587 5.180618 4.657625 1.413250 23 O 5.180620 3.791237 4.635726 4.043553 1.413250 16 17 18 19 20 16 C 0.000000 17 C 1.553926 0.000000 18 H 3.160867 3.160867 0.000000 19 H 1.097065 2.212662 3.735077 0.000000 20 H 2.212662 1.097065 3.735079 2.376125 0.000000 21 H 2.900724 2.900723 1.799591 3.863722 3.863722 22 O 1.425106 2.363080 2.049433 2.039782 3.097415 23 O 2.363080 1.425106 2.049432 3.097413 2.039781 21 22 23 21 H 0.000000 22 O 2.073576 0.000000 23 O 2.073576 2.286608 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 0.633729 0.669387 1.480113 2 6 0 0.633728 -0.669381 1.480116 3 6 0 0.730904 -1.294665 0.107937 4 6 0 0.730906 1.294665 0.107932 5 1 0 0.570058 1.277467 2.378438 6 1 0 0.570055 -1.277457 2.378443 7 1 0 0.712171 -2.387916 0.142346 8 1 0 0.712174 2.387916 0.142336 9 6 0 2.033608 0.778062 -0.571716 10 1 0 2.093086 1.168351 -1.595674 11 1 0 2.901130 1.169606 -0.032101 12 6 0 2.033608 -0.778066 -0.571712 13 1 0 2.901128 -1.169608 -0.032094 14 1 0 2.093087 -1.168360 -1.595668 15 6 0 -2.342071 0.000000 0.285943 16 6 0 -0.440903 0.776962 -0.763237 17 6 0 -0.440903 -0.776964 -0.763235 18 1 0 -3.404606 0.000001 0.013859 19 1 0 -0.349300 1.188060 -1.776232 20 1 0 -0.349298 -1.188065 -1.776229 21 1 0 -2.233854 0.000000 1.380558 22 8 0 -1.728215 1.143304 -0.273801 23 8 0 -1.728217 -1.143304 -0.273802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400979 1.1621974 1.0594351 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 674.9015366150 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000430 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707272 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000024651 0.000093018 0.000003125 2 6 0.000024669 -0.000093009 0.000003121 3 6 -0.000076790 0.000025872 0.000002020 4 6 -0.000076775 -0.000025865 0.000002027 5 1 0.000011784 -0.000043579 -0.000011528 6 1 0.000011784 0.000043574 -0.000011530 7 1 0.000004346 -0.000022024 -0.000017265 8 1 0.000004347 0.000022023 -0.000017268 9 6 0.000059510 0.000033987 0.000038959 10 1 -0.000010006 -0.000025431 0.000013938 11 1 0.000006982 -0.000023184 -0.000015987 12 6 0.000059516 -0.000033981 0.000038986 13 1 0.000006974 0.000023183 -0.000016001 14 1 -0.000009997 0.000025434 0.000013937 15 6 0.000412694 -0.000000032 0.000182125 16 6 -0.000019608 0.000047719 -0.000167080 17 6 -0.000019616 -0.000047730 -0.000167111 18 1 -0.000080981 -0.000000010 -0.000077774 19 1 0.000001130 0.000042396 0.000021590 20 1 0.000001136 -0.000042413 0.000021573 21 1 -0.000072972 0.000000011 -0.000133083 22 8 -0.000131370 -0.000128398 0.000146581 23 8 -0.000131409 0.000128439 0.000146645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412694 RMS 0.000082440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132148 RMS 0.000032205 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= -6.27D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4061D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 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 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23933 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29994 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39456 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33117528D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39863 -0.35937 -0.06184 0.02258 Iteration 1 RMS(Cart)= 0.00120178 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R18 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A8 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A12 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A15 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A21 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A33 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A34 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A35 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D3 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D6 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D7 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D8 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D9 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D10 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D11 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D12 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D13 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D14 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D15 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D16 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D17 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D18 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D19 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D20 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D22 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D23 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D24 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D25 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D26 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D27 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D28 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D29 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D30 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D31 1.06087 0.00000 0.00056 0.00018 0.00074 1.06160 D32 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D33 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D34 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D35 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D36 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D37 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D38 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D39 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D40 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D41 1.04148 0.00002 0.00014 0.00021 0.00036 1.04183 D42 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D43 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D44 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D45 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D46 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D47 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10408 D48 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D49 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D50 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D51 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D52 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D55 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D56 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D57 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06923 0.00000 0.00024 -0.00014 0.00009 -2.06913 D62 -2.44287 0.00007 0.00319 0.00271 0.00590 -2.43696 D63 1.72966 -0.00003 0.00240 0.00256 0.00496 1.73462 D64 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D65 2.44287 -0.00007 -0.00319 -0.00271 -0.00590 2.43697 D66 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D67 0.38399 -0.00007 -0.00253 -0.00361 -0.00614 0.37784 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D70 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D71 2.11990 0.00002 0.00069 -0.00017 0.00053 2.12043 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D74 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D75 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85945 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D78 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22630 D79 2.31102 -0.00003 -0.00109 -0.00217 -0.00327 2.30775 D80 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D81 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D82 -2.31102 0.00003 0.00110 0.00218 0.00327 -2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008156 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.505059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627400 -0.669407 1.487179 2 6 0 -0.627399 0.669390 1.487188 3 6 0 -0.732757 1.294643 0.115717 4 6 0 -0.732759 -1.294642 0.115700 5 1 0 -0.557840 -1.277620 2.384947 6 1 0 -0.557838 1.277591 2.384964 7 1 0 -0.713848 2.387933 0.149813 8 1 0 -0.713853 -2.387933 0.149783 9 6 0 -2.038944 -0.778007 -0.556773 10 1 0 -2.104042 -1.168540 -1.580314 11 1 0 -2.903521 -1.169727 -0.012496 12 6 0 -2.038942 0.778018 -0.556762 13 1 0 -2.903518 1.169732 -0.012480 14 1 0 -2.104040 1.168564 -1.580299 15 6 0 2.343020 -0.000003 0.276618 16 6 0 0.434686 -0.777016 -0.761532 17 6 0 0.434687 0.777025 -0.761523 18 1 0 3.402859 -0.000002 -0.005726 19 1 0 0.338430 -1.188045 -1.774141 20 1 0 0.338431 1.188067 -1.774126 21 1 0 2.244211 -0.000009 1.371996 22 8 0 1.723640 -1.143571 -0.277040 23 8 0 1.723642 1.143573 -0.277027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338797 0.000000 3 C 2.397811 1.510951 0.000000 4 C 1.510951 2.397812 2.589285 0.000000 5 H 1.086623 2.145147 3.434609 2.276042 0.000000 6 H 2.145147 1.086623 2.276042 3.434609 2.555210 7 H 3.338165 2.179320 1.093985 3.682782 4.296096 8 H 2.179320 3.338165 3.682782 1.093985 2.500619 9 C 2.486360 2.874924 2.540520 1.557321 3.331215 10 H 3.440802 3.868853 3.290017 2.184670 4.257457 11 H 2.771294 3.288180 3.286605 2.178129 3.355829 12 C 2.874924 2.486360 1.557321 2.540520 3.882392 13 H 3.288179 2.771293 2.178129 3.286604 4.152035 14 H 3.868853 3.440802 2.184670 3.290017 4.908944 15 C 3.276729 3.276729 3.341018 3.341018 3.806882 16 C 2.489239 2.876952 2.534612 1.549323 3.337071 17 C 2.876953 2.489239 1.549323 2.534612 3.886766 18 H 4.349696 4.349696 4.335225 4.335225 4.799455 19 H 3.440642 3.875455 3.298900 2.174927 4.255507 20 H 3.875455 3.440642 2.174927 3.298899 4.917398 21 H 2.950849 2.950848 3.480904 3.480906 3.241890 22 O 2.977363 3.453507 3.483250 2.492181 3.508461 23 O 3.453508 2.977364 2.492181 3.483251 4.260686 6 7 8 9 10 6 H 0.000000 7 H 2.500619 0.000000 8 H 4.296096 4.775866 0.000000 9 C 3.882392 3.504043 2.201579 0.000000 10 H 4.908944 4.192192 2.532347 1.097448 0.000000 11 H 4.152036 4.180664 2.510977 1.094155 1.759893 12 C 3.331215 2.201579 3.504043 1.556025 2.200224 13 H 3.355829 2.510977 4.180663 2.199416 2.926565 14 H 4.257457 2.532347 4.192193 2.200224 2.337104 15 C 3.806881 3.881077 3.881079 4.527851 4.958834 16 C 3.886766 3.488063 2.178231 2.482090 2.696078 17 C 3.337072 2.178231 3.488063 2.928976 3.301634 18 H 4.799454 4.761692 4.761693 5.524686 5.845576 19 H 4.917398 4.194819 2.499703 2.702225 2.450228 20 H 4.255507 2.499703 4.194818 3.316520 3.399533 21 H 3.241888 3.993258 3.993260 4.761390 5.384134 22 O 4.260684 4.312201 2.769835 3.790636 4.043550 23 O 3.508462 2.769835 4.312202 4.234121 4.657852 11 12 13 14 15 11 H 0.000000 12 C 2.199416 0.000000 13 H 2.339459 1.094155 0.000000 14 H 2.926565 1.097448 1.759893 0.000000 15 C 5.383125 4.527851 5.383124 4.958834 0.000000 16 C 3.443676 2.928976 3.936308 3.301635 2.307216 17 C 3.936308 2.482090 3.443676 2.696078 2.307215 18 H 6.413948 5.524686 6.413948 5.845577 1.096803 19 H 3.689712 3.316521 4.378675 3.399536 3.104100 20 H 4.378673 2.702224 3.689711 2.450227 3.104101 21 H 5.457490 4.761390 5.457488 5.384133 1.099825 22 O 4.634791 4.234121 5.179958 4.657853 1.413477 23 O 5.179959 3.790637 4.634791 4.043550 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554042 0.000000 18 H 3.159912 3.159912 0.000000 19 H 1.097081 2.212727 3.732219 0.000000 20 H 2.212727 1.097081 3.732220 2.376111 0.000000 21 H 2.903457 2.903456 1.800163 3.865437 3.865437 22 O 1.424955 2.363221 2.049668 2.040122 3.097839 23 O 2.363221 1.424955 2.049667 3.097838 2.040122 21 22 23 21 H 0.000000 22 O 2.073173 0.000000 23 O 2.073173 2.287144 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 0.632555 0.669400 1.479910 2 6 0 0.632555 -0.669397 1.479911 3 6 0 0.731207 -1.294642 0.107938 4 6 0 0.731207 1.294643 0.107935 5 1 0 0.567385 1.277607 2.378011 6 1 0 0.567384 -1.277603 2.378013 7 1 0 0.712466 -2.387933 0.142121 8 1 0 0.712467 2.387933 0.142116 9 6 0 2.034089 0.778012 -0.570918 10 1 0 2.094182 1.168550 -1.594764 11 1 0 2.901317 1.169729 -0.030872 12 6 0 2.034089 -0.778013 -0.570916 13 1 0 2.901316 -1.169730 -0.030869 14 1 0 2.094182 -1.168554 -1.594761 15 6 0 -2.343747 0.000000 0.283882 16 6 0 -0.440512 0.777020 -0.763582 17 6 0 -0.440512 -0.777021 -0.763581 18 1 0 -3.404954 0.000000 0.006722 19 1 0 -0.349208 1.188055 -1.776646 20 1 0 -0.349207 -1.188057 -1.776645 21 1 0 -2.239584 0.000000 1.378763 22 8 0 -1.727082 1.143572 -0.272791 23 8 0 -1.727083 -1.143572 -0.272791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593506 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 674.9093420088 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000013802 0.000120133 0.000036133 2 6 0.000013811 -0.000120142 0.000036129 3 6 -0.000011645 0.000040309 -0.000100477 4 6 -0.000011639 -0.000040304 -0.000100471 5 1 0.000004277 -0.000033223 0.000014014 6 1 0.000004278 0.000033226 0.000014020 7 1 0.000003066 -0.000042726 0.000003874 8 1 0.000003066 0.000042728 0.000003876 9 6 -0.000019785 -0.000026150 0.000028265 10 1 -0.000002787 0.000002508 0.000007379 11 1 0.000014632 0.000007305 -0.000019033 12 6 -0.000019781 0.000026155 0.000028273 13 1 0.000014629 -0.000007305 -0.000019037 14 1 -0.000002785 -0.000002507 0.000007378 15 6 -0.000024463 -0.000000007 -0.000003631 16 6 -0.000043627 0.000164836 -0.000032626 17 6 -0.000043633 -0.000164848 -0.000032645 18 1 -0.000043923 -0.000000004 -0.000007423 19 1 -0.000001665 0.000025182 0.000025579 20 1 -0.000001660 -0.000025190 0.000025573 21 1 0.000027556 0.000000007 -0.000056180 22 8 0.000064144 -0.000090892 0.000070496 23 8 0.000064133 0.000090907 0.000070533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164848 RMS 0.000049800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110152 RMS 0.000021026 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= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1095D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24125 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53521311D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34798 -0.40179 0.04207 0.01164 0.00010 Iteration 1 RMS(Cart)= 0.00072555 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 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 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A8 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A33 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A34 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D3 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D6 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D7 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D8 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D9 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D10 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D11 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D12 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D14 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D15 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D16 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D19 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D20 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D21 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D22 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D25 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D26 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D27 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D28 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D29 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D30 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D31 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D32 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D33 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D34 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D35 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D36 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D37 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D38 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D39 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D40 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D41 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D42 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D43 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D44 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D45 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D46 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D47 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D48 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D49 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D50 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D51 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D52 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D56 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D57 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D62 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D63 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D64 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D65 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D66 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D67 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D70 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D71 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D74 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D75 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D78 0.22630 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D79 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D80 1.86239 0.00002 0.00083 0.00092 0.00176 1.86415 D81 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D82 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.109860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627720 -0.669383 1.487226 2 6 0 -0.627719 0.669366 1.487234 3 6 0 -0.733115 1.294556 0.115661 4 6 0 -0.733117 -1.294556 0.115644 5 1 0 -0.557951 -1.277778 2.384887 6 1 0 -0.557949 1.277749 2.384903 7 1 0 -0.714146 2.387804 0.149727 8 1 0 -0.714149 -2.387804 0.149697 9 6 0 -2.039185 -0.777984 -0.556982 10 1 0 -2.104139 -1.168518 -1.580534 11 1 0 -2.903864 -1.169734 -0.012925 12 6 0 -2.039184 0.777995 -0.556972 13 1 0 -2.903862 1.169740 -0.012910 14 1 0 -2.104137 1.168542 -1.580519 15 6 0 2.343565 -0.000003 0.276554 16 6 0 0.434696 -0.776899 -0.761072 17 6 0 0.434697 0.776909 -0.761063 18 1 0 3.402703 -0.000002 -0.008236 19 1 0 0.338954 -1.187795 -1.773757 20 1 0 0.338956 1.187818 -1.773742 21 1 0 2.247177 -0.000010 1.372066 22 8 0 1.723197 -1.143824 -0.275618 23 8 0 1.723199 1.143826 -0.275604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555527 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331433 10 H 3.440945 3.868958 3.289911 2.184630 4.257605 11 H 2.771576 3.288404 3.286550 2.178130 3.356260 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152478 14 H 3.868958 3.440945 2.184630 3.289911 4.909137 15 C 3.277550 3.277550 3.341816 3.341816 3.807436 16 C 2.489002 2.876680 2.534436 1.549318 3.336658 17 C 2.876681 2.489002 1.549318 2.534436 3.886397 18 H 4.350723 4.350723 4.335461 4.335461 4.800680 19 H 3.440526 3.875251 3.298682 2.174988 4.255215 20 H 3.875251 3.440526 2.174988 3.298681 4.917093 21 H 2.954041 2.954040 3.483762 3.483762 3.244571 22 O 2.976495 3.452841 3.483140 2.491844 3.507116 23 O 3.452842 2.976496 2.491844 3.483140 4.259815 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775608 0.000000 9 C 3.882627 3.503910 2.201508 0.000000 10 H 4.909137 4.192053 2.532278 1.097449 0.000000 11 H 4.152478 4.180598 2.510974 1.094137 1.759819 12 C 3.331433 2.201508 3.503910 1.555979 2.200184 13 H 3.356260 2.510974 4.180598 2.199388 2.926509 14 H 4.257605 2.532278 4.192053 2.200184 2.337060 15 C 3.807436 3.881662 3.881663 4.528636 4.959463 16 C 3.886397 3.487798 2.178155 2.482285 2.696398 17 C 3.336658 2.178155 3.487798 2.929067 3.301803 18 H 4.800680 4.761829 4.761829 5.524539 5.844900 19 H 4.917093 4.194487 2.499745 2.702598 2.450798 20 H 4.255215 2.499745 4.194487 3.316691 3.399758 21 H 3.244570 3.995647 3.995648 4.764386 5.386763 22 O 4.259814 4.312071 2.769303 3.790584 4.043751 23 O 3.507117 2.769303 4.312071 4.234155 4.658142 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 5.384012 4.528636 5.384012 4.959463 0.000000 16 C 3.443839 2.929067 3.936384 3.301803 2.307384 17 C 3.936384 2.482285 3.443838 2.696398 2.307384 18 H 6.414132 5.524539 6.414131 5.844900 1.096758 19 H 3.690085 3.316691 4.378860 3.399759 3.103723 20 H 4.378859 2.702597 3.690085 2.450797 3.103723 21 H 5.460740 4.764386 5.460739 5.386762 1.099744 22 O 4.634585 4.234154 5.179891 4.658143 1.413533 23 O 5.179891 3.790584 4.634585 4.043751 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159019 3.159019 0.000000 19 H 1.097056 2.212415 3.730211 0.000000 20 H 2.212415 1.097056 3.730212 2.375613 0.000000 21 H 2.904983 2.904983 1.800132 3.866310 3.866310 22 O 1.424969 2.363282 2.049527 2.040217 3.097912 23 O 2.363282 1.424969 2.049527 3.097911 2.040217 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287649 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 0.632222 0.669375 1.479901 2 6 0 0.632222 -0.669374 1.479901 3 6 0 0.731374 -1.294556 0.107858 4 6 0 0.731374 1.294556 0.107858 5 1 0 0.566539 1.277764 2.377874 6 1 0 0.566538 -1.277763 2.377875 7 1 0 0.712560 -2.387804 0.142004 8 1 0 0.712561 2.387804 0.142003 9 6 0 2.034368 0.777989 -0.570710 10 1 0 2.094661 1.168529 -1.594545 11 1 0 2.901513 1.169737 -0.030592 12 6 0 2.034367 -0.777990 -0.570710 13 1 0 2.901513 -1.169737 -0.030591 14 1 0 2.094661 -1.168531 -1.594544 15 6 0 -2.344543 0.000000 0.282762 16 6 0 -0.440417 0.776904 -0.763538 17 6 0 -0.440417 -0.776904 -0.763537 18 1 0 -3.404966 0.000000 0.002796 19 1 0 -0.349286 1.187806 -1.776645 20 1 0 -0.349286 -1.187807 -1.776645 21 1 0 -2.243169 0.000000 1.377824 22 8 0 -1.726696 1.143825 -0.272221 23 8 0 -1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 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 674.9066115374 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000001423 0.000043770 0.000021319 2 6 0.000001425 -0.000043773 0.000021318 3 6 0.000002105 0.000024196 -0.000058763 4 6 0.000002106 -0.000024193 -0.000058761 5 1 0.000001154 -0.000010992 0.000005535 6 1 0.000001154 0.000010994 0.000005536 7 1 0.000002366 -0.000015241 0.000005302 8 1 0.000002365 0.000015241 0.000005302 9 6 -0.000011655 -0.000031742 0.000011110 10 1 0.000003076 0.000002704 0.000004402 11 1 0.000009777 0.000003288 -0.000003650 12 6 -0.000011654 0.000031744 0.000011114 13 1 0.000009776 -0.000003288 -0.000003651 14 1 0.000003076 -0.000002705 0.000004402 15 6 -0.000004435 0.000000002 -0.000061568 16 6 -0.000055715 0.000082378 -0.000014503 17 6 -0.000055721 -0.000082381 -0.000014510 18 1 0.000015838 -0.000000003 0.000024749 19 1 -0.000008487 0.000007021 0.000005085 20 1 -0.000008485 -0.000007023 0.000005083 21 1 0.000010298 0.000000001 -0.000002756 22 8 0.000045108 0.000011823 0.000043948 23 8 0.000045106 -0.000011821 0.000043960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082381 RMS 0.000026922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067059 RMS 0.000011627 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= -4.01D-07 DEPred=-3.11D-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 --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39445 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19992912D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13225 -0.03230 -0.19069 0.08483 0.00591 Iteration 1 RMS(Cart)= 0.00014812 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 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 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 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R18 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A8 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A33 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D6 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D7 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D9 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D10 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D11 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D12 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D13 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D15 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D16 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D17 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D18 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D19 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D22 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D24 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D25 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D26 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D27 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D28 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D29 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D30 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D31 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D32 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D33 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D34 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D35 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D36 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D37 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D38 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D39 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D40 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D42 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D43 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D44 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D49 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D52 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D63 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D64 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D65 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D66 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D67 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D70 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D71 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D74 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D75 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D78 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D79 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D80 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D81 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D82 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0472 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8346 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0766 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2597 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8076 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8075 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5276 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,22) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9498 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0752 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1264 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8761 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2998 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1264 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8761 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2998 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3723 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5406 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3907 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -62.8136 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8495 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0767 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 60.8196 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.0681 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0057 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.098 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5406 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2164 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2902 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 62.8136 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8495 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -60.8196 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0058 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.098 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.573 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5473 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -139.4517 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 99.5654 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -21.4783 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 139.4517 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -99.5654 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 21.4784 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.4961 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -116.0452 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -122.4586 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 116.0453 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -106.8078 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 12.8638 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 132.1255 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -132.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627720 -0.669383 1.487226 2 6 0 -0.627719 0.669366 1.487234 3 6 0 -0.733115 1.294556 0.115661 4 6 0 -0.733117 -1.294556 0.115644 5 1 0 -0.557951 -1.277778 2.384887 6 1 0 -0.557949 1.277749 2.384903 7 1 0 -0.714146 2.387804 0.149727 8 1 0 -0.714149 -2.387804 0.149697 9 6 0 -2.039185 -0.777984 -0.556982 10 1 0 -2.104139 -1.168518 -1.580534 11 1 0 -2.903864 -1.169734 -0.012925 12 6 0 -2.039184 0.777995 -0.556972 13 1 0 -2.903862 1.169740 -0.012910 14 1 0 -2.104137 1.168542 -1.580519 15 6 0 2.343565 -0.000003 0.276554 16 6 0 0.434696 -0.776899 -0.761072 17 6 0 0.434697 0.776909 -0.761063 18 1 0 3.402703 -0.000002 -0.008236 19 1 0 0.338954 -1.187795 -1.773757 20 1 0 0.338956 1.187818 -1.773742 21 1 0 2.247177 -0.000010 1.372066 22 8 0 1.723197 -1.143824 -0.275618 23 8 0 1.723199 1.143826 -0.275604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555527 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331433 10 H 3.440945 3.868958 3.289911 2.184630 4.257605 11 H 2.771576 3.288404 3.286550 2.178130 3.356260 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152478 14 H 3.868958 3.440945 2.184630 3.289911 4.909137 15 C 3.277550 3.277550 3.341816 3.341816 3.807436 16 C 2.489002 2.876680 2.534436 1.549318 3.336658 17 C 2.876681 2.489002 1.549318 2.534436 3.886397 18 H 4.350723 4.350723 4.335461 4.335461 4.800680 19 H 3.440526 3.875251 3.298682 2.174988 4.255215 20 H 3.875251 3.440526 2.174988 3.298681 4.917093 21 H 2.954041 2.954040 3.483762 3.483762 3.244571 22 O 2.976495 3.452841 3.483140 2.491844 3.507116 23 O 3.452842 2.976496 2.491844 3.483140 4.259815 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775608 0.000000 9 C 3.882627 3.503910 2.201508 0.000000 10 H 4.909137 4.192053 2.532278 1.097449 0.000000 11 H 4.152478 4.180598 2.510974 1.094137 1.759819 12 C 3.331433 2.201508 3.503910 1.555979 2.200184 13 H 3.356260 2.510974 4.180598 2.199388 2.926509 14 H 4.257605 2.532278 4.192053 2.200184 2.337060 15 C 3.807436 3.881662 3.881663 4.528636 4.959463 16 C 3.886397 3.487798 2.178155 2.482285 2.696398 17 C 3.336658 2.178155 3.487798 2.929067 3.301803 18 H 4.800680 4.761829 4.761829 5.524539 5.844900 19 H 4.917093 4.194487 2.499745 2.702598 2.450798 20 H 4.255215 2.499745 4.194487 3.316691 3.399758 21 H 3.244570 3.995647 3.995648 4.764386 5.386763 22 O 4.259814 4.312071 2.769303 3.790584 4.043751 23 O 3.507117 2.769303 4.312071 4.234155 4.658142 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 5.384012 4.528636 5.384012 4.959463 0.000000 16 C 3.443839 2.929067 3.936384 3.301803 2.307384 17 C 3.936384 2.482285 3.443838 2.696398 2.307384 18 H 6.414132 5.524539 6.414131 5.844900 1.096758 19 H 3.690085 3.316691 4.378860 3.399759 3.103723 20 H 4.378859 2.702597 3.690085 2.450797 3.103723 21 H 5.460740 4.764386 5.460739 5.386762 1.099744 22 O 4.634585 4.234154 5.179891 4.658143 1.413533 23 O 5.179891 3.790584 4.634585 4.043751 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159019 3.159019 0.000000 19 H 1.097056 2.212415 3.730211 0.000000 20 H 2.212415 1.097056 3.730212 2.375613 0.000000 21 H 2.904983 2.904983 1.800132 3.866310 3.866310 22 O 1.424969 2.363282 2.049527 2.040217 3.097912 23 O 2.363282 1.424969 2.049527 3.097911 2.040217 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287649 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 0.632222 0.669375 1.479901 2 6 0 0.632222 -0.669374 1.479901 3 6 0 0.731374 -1.294556 0.107858 4 6 0 0.731374 1.294556 0.107858 5 1 0 0.566539 1.277764 2.377874 6 1 0 0.566538 -1.277763 2.377875 7 1 0 0.712560 -2.387804 0.142004 8 1 0 0.712561 2.387804 0.142003 9 6 0 2.034368 0.777989 -0.570710 10 1 0 2.094661 1.168529 -1.594545 11 1 0 2.901513 1.169737 -0.030592 12 6 0 2.034367 -0.777990 -0.570710 13 1 0 2.901513 -1.169737 -0.030591 14 1 0 2.094661 -1.168531 -1.594544 15 6 0 -2.344543 0.000000 0.282762 16 6 0 -0.440417 0.776904 -0.763538 17 6 0 -0.440417 -0.776904 -0.763537 18 1 0 -3.404966 0.000000 0.002796 19 1 0 -0.349286 1.187806 -1.776645 20 1 0 -0.349286 -1.187807 -1.776645 21 1 0 -2.243169 0.000000 1.377824 22 8 0 -1.726696 1.143825 -0.272221 23 8 0 -1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** 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 0.70834 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 -- 1.38528 1.39304 1.47962 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 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 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 -- 2.81970 2.84354 2.87859 2.88833 2.93729 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 23 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 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-0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 49 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 53 3PY -0.00005 0.00017 0.00067 -0.00046 -0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 66 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 67 8 H 1S 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4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360505 0.367828 -0.047095 2 C 0.664726 4.941697 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082385 0.008008 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008008 5.082385 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043913 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043913 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 17 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 22 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 23 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043913 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043913 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367222 0.351543 10 H -0.000157 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367222 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367222 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 17 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 23 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343218 -0.000444 4 C 0.001518 0.001133 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 12 C 0.367222 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605967 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639607 -0.059602 -0.059602 0.364983 16 C 0.000220 0.001435 -0.059602 4.892630 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059602 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627349 19 H 0.000020 -0.000441 0.006309 0.365726 -0.034798 0.000260 20 H -0.000230 0.006535 0.006309 -0.034798 0.365726 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 0.246287 -0.036361 -0.034084 23 O -0.000061 0.000069 0.264797 -0.036361 0.246287 -0.034084 19 20 21 22 23 1 C 0.005960 0.000872 0.001422 0.005344 -0.000935 2 C 0.000872 0.005960 0.001422 -0.000935 0.005344 3 C 0.002838 -0.064674 0.002649 0.000024 -0.049861 4 C -0.064674 0.002838 0.002649 -0.049861 0.000024 5 H -0.000173 0.000019 0.000313 0.000132 -0.000027 6 H 0.000019 -0.000173 0.000313 -0.000027 0.000132 7 H -0.000193 -0.003932 0.000090 -0.000065 0.000432 8 H -0.003932 -0.000193 0.000090 0.000432 -0.000065 9 C 0.000160 0.000491 -0.000086 0.002811 0.000215 10 H 0.006535 -0.000441 -0.000003 0.000069 0.000001 11 H -0.000230 0.000020 0.000001 -0.000061 0.000001 12 C 0.000491 0.000160 -0.000086 0.000215 0.002811 13 H 0.000020 -0.000230 0.000001 0.000001 -0.000061 14 H -0.000441 0.006535 -0.000003 0.000001 0.000069 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365726 -0.034798 0.001235 0.246287 -0.036361 17 C -0.034798 0.365726 0.001235 -0.036361 0.246287 18 H 0.000260 0.000260 -0.069857 -0.034084 -0.034084 19 H 0.627299 -0.005568 -0.000527 -0.041649 0.002296 20 H -0.005568 0.627299 -0.000527 0.002296 -0.041649 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O -0.041649 0.002296 -0.049626 8.247638 -0.048662 23 O 0.002296 -0.041649 -0.049626 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.147984 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066115374D+02 E-N=-2.515053752214D+03 KE= 4.960199763222D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642390 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084211 67 V 0.414580 2.306765 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520542 94 V 0.856024 2.398334 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597611 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470607 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718288 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763222D+02 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d)|C9H12O2|CH3114|08- Mar-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Endo_product_optfreq_B3lyp||0,1|C, -0.6277201395,-0.6693830084,1.4872259973|C,-0.6277190512,0.669365799,1 .4872344902|C,-0.7331149966,1.2945558672,0.1156607751|C,-0.7331170507, -1.2945555058,0.115644343|H,-0.5579506444,-1.2777778153,2.3848871531|H ,-0.5579485822,1.2777490915,2.3849033709|H,-0.7141456556,2.3878037521, 0.149727343|H,-0.7141494281,-2.387803852,0.149697051|C,-2.0391854208,- 0.7779842574,-0.5569823678|H,-2.1041387372,-1.1685178292,-1.5805344429 |H,-2.9038639235,-1.1697343026,-0.0129247474|C,-2.0391842317,0.7779952 136,-0.5569724159|H,-2.9038620613,1.1697396167,-0.0129096645|H,-2.1041 370752,1.1685419873,-1.5805194837|C,2.3435654102,-0.0000029719,0.27655 42683|C,0.4346955476,-0.7768989673,-0.7610723643|C,0.4346966753,0.7769 086144,-0.7610626616|H,3.4027031851,-0.000002055,-0.0082357906|H,0.338 9540994,-1.1877953511,-1.7737572248|H,0.3389555,1.187817803,-1.7737423 487|H,2.2471770504,-0.0000095244,1.3720662622|O,1.7231973485,-1.143823 8554,-0.2756176616|O,1.7231991814,1.1438255523,-0.2756038802||Version= EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.116e-009|RMSF=2.692e -005|Dipole=-0.659006,0.0000003,0.0376818|Quadrupole=-0.694959,-1.3340 657,2.0290247,-0.0000095,1.461307,-0.0000212|PG=C01 [X(C9H12O2)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 8 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:00:11 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" -------------------------- Endo_product_optfreq_B3lyp -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6277201395,-0.6693830084,1.4872259973 C,0,-0.6277190512,0.669365799,1.4872344902 C,0,-0.7331149966,1.2945558672,0.1156607751 C,0,-0.7331170507,-1.2945555058,0.115644343 H,0,-0.5579506444,-1.2777778153,2.3848871531 H,0,-0.5579485822,1.2777490915,2.3849033709 H,0,-0.7141456556,2.3878037521,0.149727343 H,0,-0.7141494281,-2.387803852,0.149697051 C,0,-2.0391854208,-0.7779842574,-0.5569823678 H,0,-2.1041387372,-1.1685178292,-1.5805344429 H,0,-2.9038639235,-1.1697343026,-0.0129247474 C,0,-2.0391842317,0.7779952136,-0.5569724159 H,0,-2.9038620613,1.1697396167,-0.0129096645 H,0,-2.1041370752,1.1685419873,-1.5805194837 C,0,2.3435654102,-0.0000029719,0.2765542683 C,0,0.4346955476,-0.7768989673,-0.7610723643 C,0,0.4346966753,0.7769086144,-0.7610626616 H,0,3.4027031851,-0.000002055,-0.0082357906 H,0,0.3389540994,-1.1877953511,-1.7737572248 H,0,0.3389555,1.187817803,-1.7737423487 H,0,2.2471770504,-0.0000095244,1.3720662622 O,0,1.7231973485,-1.1438238554,-0.2756176616 O,0,1.7231991814,1.1438255523,-0.2756038802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.5825 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 111.069 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 106.0766 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.2597 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8075 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9498 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9498 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.0752 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.749 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 57.1264 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.8761 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 122.2998 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.0752 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.749 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -57.1264 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8761 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -122.2998 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.9376 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.3723 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.1495 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.5406 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 61.971 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -176.3907 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -59.7006 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 54.2164 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 177.2901 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -62.8136 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 177.8495 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -59.0767 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 60.8196 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -62.0681 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 61.0057 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.098 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.3722 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.9376 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7007 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.5406 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7878 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 59.7006 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 176.3907 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -61.971 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -54.2164 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) -177.2902 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 62.8136 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -60.8196 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 62.068 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -61.0058 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.098 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.573 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.8797 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.8797 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.5473 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -118.5473 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -139.4517 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 99.5654 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -21.4783 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 139.4517 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -99.5654 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 21.4784 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -121.4961 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 122.4587 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -116.0452 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -122.4586 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 116.0453 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -106.8078 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 12.8638 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 132.1255 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 106.8078 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -12.8638 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -132.1255 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 -0.627720 -0.669383 1.487226 2 6 0 -0.627719 0.669366 1.487234 3 6 0 -0.733115 1.294556 0.115661 4 6 0 -0.733117 -1.294556 0.115644 5 1 0 -0.557951 -1.277778 2.384887 6 1 0 -0.557949 1.277749 2.384903 7 1 0 -0.714146 2.387804 0.149727 8 1 0 -0.714149 -2.387804 0.149697 9 6 0 -2.039185 -0.777984 -0.556982 10 1 0 -2.104139 -1.168518 -1.580534 11 1 0 -2.903864 -1.169734 -0.012925 12 6 0 -2.039184 0.777995 -0.556972 13 1 0 -2.903862 1.169740 -0.012910 14 1 0 -2.104137 1.168542 -1.580519 15 6 0 2.343565 -0.000003 0.276554 16 6 0 0.434696 -0.776899 -0.761072 17 6 0 0.434697 0.776909 -0.761063 18 1 0 3.402703 -0.000002 -0.008236 19 1 0 0.338954 -1.187795 -1.773757 20 1 0 0.338956 1.187818 -1.773742 21 1 0 2.247177 -0.000010 1.372066 22 8 0 1.723197 -1.143824 -0.275618 23 8 0 1.723199 1.143826 -0.275604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555527 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331433 10 H 3.440945 3.868958 3.289911 2.184630 4.257605 11 H 2.771576 3.288404 3.286550 2.178130 3.356260 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152478 14 H 3.868958 3.440945 2.184630 3.289911 4.909137 15 C 3.277550 3.277550 3.341816 3.341816 3.807436 16 C 2.489002 2.876680 2.534436 1.549318 3.336658 17 C 2.876681 2.489002 1.549318 2.534436 3.886397 18 H 4.350723 4.350723 4.335461 4.335461 4.800680 19 H 3.440526 3.875251 3.298682 2.174988 4.255215 20 H 3.875251 3.440526 2.174988 3.298681 4.917093 21 H 2.954041 2.954040 3.483762 3.483762 3.244571 22 O 2.976495 3.452841 3.483140 2.491844 3.507116 23 O 3.452842 2.976496 2.491844 3.483140 4.259815 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775608 0.000000 9 C 3.882627 3.503910 2.201508 0.000000 10 H 4.909137 4.192053 2.532278 1.097449 0.000000 11 H 4.152478 4.180598 2.510974 1.094137 1.759819 12 C 3.331433 2.201508 3.503910 1.555979 2.200184 13 H 3.356260 2.510974 4.180598 2.199388 2.926509 14 H 4.257605 2.532278 4.192053 2.200184 2.337060 15 C 3.807436 3.881662 3.881663 4.528636 4.959463 16 C 3.886397 3.487798 2.178155 2.482285 2.696398 17 C 3.336658 2.178155 3.487798 2.929067 3.301803 18 H 4.800680 4.761829 4.761829 5.524539 5.844900 19 H 4.917093 4.194487 2.499745 2.702598 2.450798 20 H 4.255215 2.499745 4.194487 3.316691 3.399758 21 H 3.244570 3.995647 3.995648 4.764386 5.386763 22 O 4.259814 4.312071 2.769303 3.790584 4.043751 23 O 3.507117 2.769303 4.312071 4.234155 4.658142 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926509 1.097449 1.759819 0.000000 15 C 5.384012 4.528636 5.384012 4.959463 0.000000 16 C 3.443839 2.929067 3.936384 3.301803 2.307384 17 C 3.936384 2.482285 3.443838 2.696398 2.307384 18 H 6.414132 5.524539 6.414131 5.844900 1.096758 19 H 3.690085 3.316691 4.378860 3.399759 3.103723 20 H 4.378859 2.702597 3.690085 2.450797 3.103723 21 H 5.460740 4.764386 5.460739 5.386762 1.099744 22 O 4.634585 4.234154 5.179891 4.658143 1.413533 23 O 5.179891 3.790584 4.634585 4.043751 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159019 3.159019 0.000000 19 H 1.097056 2.212415 3.730211 0.000000 20 H 2.212415 1.097056 3.730212 2.375613 0.000000 21 H 2.904983 2.904983 1.800132 3.866310 3.866310 22 O 1.424969 2.363282 2.049527 2.040217 3.097912 23 O 2.363282 1.424969 2.049527 3.097911 2.040217 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287649 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 0.632222 0.669375 1.479901 2 6 0 0.632222 -0.669374 1.479901 3 6 0 0.731374 -1.294556 0.107858 4 6 0 0.731374 1.294556 0.107858 5 1 0 0.566539 1.277764 2.377874 6 1 0 0.566538 -1.277763 2.377875 7 1 0 0.712560 -2.387804 0.142004 8 1 0 0.712561 2.387804 0.142003 9 6 0 2.034368 0.777989 -0.570710 10 1 0 2.094661 1.168529 -1.594545 11 1 0 2.901513 1.169737 -0.030592 12 6 0 2.034367 -0.777990 -0.570710 13 1 0 2.901513 -1.169737 -0.030591 14 1 0 2.094661 -1.168531 -1.594544 15 6 0 -2.344543 0.000000 0.282762 16 6 0 -0.440417 0.776904 -0.763538 17 6 0 -0.440417 -0.776904 -0.763537 18 1 0 -3.404966 0.000000 0.002796 19 1 0 -0.349286 1.187806 -1.776645 20 1 0 -0.349286 -1.187807 -1.776645 21 1 0 -2.243169 0.000000 1.377824 22 8 0 -1.726696 1.143825 -0.272221 23 8 0 -1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194726023658 1.264935116861 2.796607554954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194726023658 1.264935116861 2.796607554954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194726023658 1.264935116861 2.796607554954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194726023658 1.264935116861 2.796607554954 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.194725744740 -1.264933489898 2.796608290369 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.194725744740 -1.264933489898 2.796608290369 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.194725744740 -1.264933489898 2.796608290369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.194725744740 -1.264933489898 2.796608290369 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382096140248 -2.446355669466 0.203822712894 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382096140248 -2.446355669466 0.203822712894 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382096140248 -2.446355669466 0.203822712894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382096140248 -2.446355669466 0.203822712894 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.382096584276 2.446355753114 0.203821277770 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.382096584276 2.446355753114 0.203821277770 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.382096584276 2.446355753114 0.203821277770 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.382096584276 2.446355753114 0.203821277770 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070602752015 2.414624320955 4.493530823412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.070602752015 2.414624320955 4.493530823412 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070602248149 -2.414621658132 4.493532237954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.070602248149 -2.414621658132 4.493532237954 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.346544073140 -4.512295182086 0.268349184306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.346544073140 -4.512295182086 0.268349184306 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346544861181 4.512295308060 0.268346569371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.346544861181 4.512295308060 0.268346569371 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844397498190 1.470186991283 -1.078486094840 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.844397498190 1.470186991283 -1.078486094840 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.844397498190 1.470186991283 -1.078486094840 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844397498190 1.470186991283 -1.078486094840 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.958335462860 2.208200283051 -3.013253398073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.958335462860 2.208200283051 -3.013253398073 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.483065433205 2.210482211279 -0.057810028286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.483065433205 2.210482211279 -0.057810028286 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844397317715 -1.470188077307 -1.078485087887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.844397317715 -1.470188077307 -1.078485087887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.844397317715 -1.470188077307 -1.078485087887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844397317715 -1.470188077307 -1.078485087887 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483065022454 -2.210482791326 -0.057808287090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.483065022454 -2.210482791326 -0.057808287090 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958335426374 -2.208202726530 -3.013251864687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.958335426374 -2.208202726530 -3.013251864687 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430544693254 0.000000081229 0.534343574799 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.430544693254 0.000000081229 0.534343574799 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.430544693254 0.000000081229 0.534343574799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430544693254 0.000000081229 0.534343574799 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832267098313 1.468135146287 -1.442876831130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.832267098313 1.468135146287 -1.442876831130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.832267098313 1.468135146287 -1.442876831130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832267098313 1.468135146287 -1.442876831130 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832267167646 -1.468135646359 -1.442876270764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.832267167646 -1.468135646359 -1.442876270764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.832267167646 -1.468135646359 -1.442876270764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832267167646 -1.468135646359 -1.442876270764 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.434453957398 0.000000202921 0.005284275222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.434453957398 0.000000202921 0.005284275222 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.660055149021 2.244628492538 -3.357372883847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.660055149021 2.244628492538 -3.357372883847 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.660054643242 -2.244629766349 -3.357371951031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.660054643242 -2.244629766349 -3.357371951031 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.238975757067 0.000000059002 2.603710672302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.238975757067 0.000000059002 2.603710672302 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262982150600 2.161515435086 -0.514422443954 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.262982150600 2.161515435086 -0.514422443954 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.262982150600 2.161515435086 -0.514422443954 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262982150600 2.161515435086 -0.514422443954 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262982583192 -2.161515433566 -0.514422569365 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.262982583192 -2.161515433566 -0.514422569365 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.262982583192 -2.161515433566 -0.514422569365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262982583192 -2.161515433566 -0.514422569365 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066115374 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\Endo_product_optfreq_B3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-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. 56 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= 3.23D-13 7.84D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.45D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 406 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 0.70834 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 -- 1.38528 1.39304 1.47962 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 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 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 -- 2.81970 2.84354 2.87859 2.88833 2.93729 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 23 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 33 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 49 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 53 3PY -0.00005 0.00017 0.00067 -0.00046 -0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 66 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 67 8 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 68 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 70 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 71 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 72 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 74 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 76 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 77 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 78 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 80 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 82 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 85 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 87 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 88 12 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 89 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 90 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 91 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 92 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 93 3S -0.00066 -0.00047 0.00016 0.00054 -0.00079 94 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 95 3PY -0.00012 0.00007 0.00014 -0.00009 0.00025 96 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 97 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 98 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 99 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 100 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 101 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 106 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY -0.00044 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 114 3PY 0.00122 0.00000 0.00000 0.00000 -0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ 0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 125 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 126 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 127 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 128 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 129 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 130 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 131 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 132 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 134 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 135 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 136 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 137 17 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 138 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 139 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 140 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 141 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 142 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 143 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 144 3PY 0.00030 0.00041 0.00052 0.00067 0.00479 145 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 146 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 147 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 148 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 149 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 150 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 151 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00010 0.00232 0.00039 0.00000 154 19 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 155 2S 0.00002 0.00010 0.00025 0.00155 0.00120 156 20 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 157 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 160 22 O 1S -0.70117 0.70271 -0.00008 -0.00006 -0.00017 161 2S -0.01812 0.01823 -0.00003 -0.00006 -0.00059 162 2PX -0.00024 0.00023 0.00010 -0.00009 -0.00006 163 2PY 0.00059 -0.00056 0.00002 -0.00001 0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00953 0.00943 0.00131 0.00086 0.00504 166 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 167 3PY 0.00022 -0.00040 0.00028 0.00047 -0.00055 168 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 169 4XX 0.00585 -0.00584 -0.00019 -0.00036 -0.00057 170 4YY 0.00583 -0.00592 -0.00050 -0.00002 -0.00045 171 4ZZ 0.00583 -0.00583 0.00001 -0.00012 -0.00035 172 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 174 4YZ -0.00002 0.00002 0.00022 0.00000 -0.00009 175 23 O 1S 0.70270 0.70118 -0.00008 -0.00006 0.00017 176 2S 0.01816 0.01819 -0.00003 -0.00006 0.00059 177 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 178 2PY 0.00060 0.00056 -0.00002 0.00001 0.00003 179 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 180 3S 0.00956 0.00941 0.00131 0.00086 -0.00504 181 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 182 3PY 0.00022 0.00040 -0.00028 -0.00047 -0.00055 183 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 184 4XX -0.00586 -0.00583 -0.00019 -0.00036 0.00057 185 4YY -0.00585 -0.00591 -0.00050 -0.00002 0.00045 186 4ZZ 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0.00059 -0.00041 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 173 4XZ 0.00000 -0.00001 0.00002 0.00008 0.00000 174 4YZ 0.00000 -0.00001 0.00002 -0.00017 0.00000 175 23 O 1S 0.00000 0.00014 0.00000 0.00002 0.00000 176 2S -0.00007 -0.00200 -0.00004 -0.00027 0.00000 177 2PX -0.00001 0.00009 0.00001 0.00070 0.00000 178 2PY 0.00000 -0.00001 -0.00003 -0.00097 0.00000 179 2PZ -0.00024 -0.00550 -0.00028 -0.00771 0.00000 180 3S -0.00261 -0.01094 -0.00163 -0.00257 -0.00002 181 3PX 0.00087 0.00396 0.00051 0.00347 0.00000 182 3PY -0.00001 0.00002 -0.00043 -0.00319 0.00003 183 3PZ -0.00506 -0.02121 -0.00665 -0.03076 0.00000 184 4XX 0.00002 0.00001 -0.00001 -0.00029 0.00000 185 4YY 0.00000 0.00001 0.00000 -0.00015 0.00000 186 4ZZ 0.00007 0.00059 0.00007 0.00059 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 188 4XZ 0.00009 0.00013 0.00002 0.00008 0.00000 189 4YZ 0.00000 0.00001 0.00002 -0.00017 0.00000 161 162 163 164 165 161 2S 0.49751 162 2PX 0.00000 0.59357 163 2PY 0.00000 0.00000 0.66305 164 2PZ 0.00000 0.00000 0.00000 0.77395 165 3S 0.45674 0.00000 0.00000 0.00000 0.77606 166 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 169 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 170 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 171 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00040 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00123 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00040 0.00000 -0.00123 0.00000 0.00680 181 3PX 0.00000 -0.00018 0.00000 0.00000 0.00000 182 3PY -0.00077 0.00000 -0.00636 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.00000 0.27957 168 3PZ 0.00000 0.00000 0.36458 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36458 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 H 1S 0.53453 66 2S 0.33361 67 8 H 1S 0.53453 68 2S 0.33361 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68298 73 2PZ 0.71298 74 3S 0.59657 75 3PX 0.29641 76 3PY 0.27492 77 3PZ 0.31778 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 H 1S 0.53121 85 2S 0.33292 86 11 H 1S 0.53091 87 2S 0.32221 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69711 91 2PY 0.68298 92 2PZ 0.71298 93 3S 0.59657 94 3PX 0.29641 95 3PY 0.27492 96 3PZ 0.31778 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00696 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54209 153 2S 0.31911 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54247 159 2S 0.33106 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 0.360505 0.367828 -0.047095 2 C 0.664726 4.941698 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008008 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008008 5.082384 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043913 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043913 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 17 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 22 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 23 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043913 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043913 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367222 0.351543 10 H -0.000157 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367222 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367222 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 17 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 23 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343218 -0.000444 4 C 0.001518 0.001133 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 12 C 0.367222 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605967 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639606 -0.059602 -0.059602 0.364983 16 C 0.000220 0.001435 -0.059602 4.892630 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059602 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627350 19 H 0.000020 -0.000441 0.006309 0.365726 -0.034798 0.000260 20 H -0.000230 0.006535 0.006309 -0.034798 0.365726 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 0.246287 -0.036361 -0.034084 23 O -0.000061 0.000069 0.264797 -0.036361 0.246287 -0.034084 19 20 21 22 23 1 C 0.005960 0.000872 0.001422 0.005344 -0.000935 2 C 0.000872 0.005960 0.001422 -0.000935 0.005344 3 C 0.002838 -0.064674 0.002649 0.000024 -0.049861 4 C -0.064674 0.002838 0.002649 -0.049861 0.000024 5 H -0.000173 0.000019 0.000313 0.000132 -0.000027 6 H 0.000019 -0.000173 0.000313 -0.000027 0.000132 7 H -0.000193 -0.003932 0.000090 -0.000065 0.000432 8 H -0.003932 -0.000193 0.000090 0.000432 -0.000065 9 C 0.000160 0.000491 -0.000086 0.002811 0.000215 10 H 0.006535 -0.000441 -0.000003 0.000069 0.000001 11 H -0.000230 0.000020 0.000001 -0.000061 0.000001 12 C 0.000491 0.000160 -0.000086 0.000215 0.002811 13 H 0.000020 -0.000230 0.000001 0.000001 -0.000061 14 H -0.000441 0.006535 -0.000003 0.000001 0.000069 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365726 -0.034798 0.001235 0.246287 -0.036361 17 C -0.034798 0.365726 0.001235 -0.036361 0.246287 18 H 0.000260 0.000260 -0.069857 -0.034084 -0.034084 19 H 0.627299 -0.005568 -0.000527 -0.041649 0.002296 20 H -0.005568 0.627299 -0.000527 0.002296 -0.041649 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O -0.041649 0.002296 -0.049626 8.247638 -0.048662 23 O 0.002296 -0.041649 -0.049626 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.147983 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211412 16 C 0.129723 17 C 0.129723 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.049084 5 H 0.011831 6 H 0.011831 7 H -0.043183 8 H -0.043183 9 C 0.091033 10 H -0.042335 11 H -0.040329 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839480 16 C 0.434933 17 C 0.434933 18 H -0.079990 19 H -0.070861 20 H -0.070861 21 H -0.093061 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023271 3 C 0.005901 4 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066115374D+02 E-N=-2.515053749820D+03 KE= 4.960199754633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288848 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720954 57 V 0.211609 1.642391 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084205 67 V 0.414580 2.306771 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520542 94 V 0.856024 2.398334 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447027 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718288 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754633D+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 --- -5.8775 -0.0009 -0.0007 0.0004 8.7541 9.6998 Low frequencies --- 82.0108 179.8817 221.6573 Diagonal vibrational polarizability: 11.8382142 3.6653935 7.4604176 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 -- 82.0106 179.8771 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 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 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 14 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 17 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 20 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 21 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 22 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 23 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 4 5 6 A A A Frequencies -- 223.0800 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 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 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 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 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 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 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 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 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 5 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 6 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 7 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 22 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 23 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 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 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 6 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 8 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 9 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 10 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 11 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 12 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 13 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 14 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 15 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 0.40 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 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 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 5 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 6 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 7 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 9 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 10 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 11 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 12 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 14 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 22 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 23 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 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 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 5 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 8 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 9 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 10 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 11 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 12 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 13 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 14 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1211 9.9727 3.6447 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 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 6 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 7 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 11 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 14 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 22 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 23 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 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 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 11 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 14 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4469 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7606 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 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 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 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 5 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 6 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 7 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 11 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 14 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 23 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4078 112.9450 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 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 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 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 6 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 7 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 8 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 10 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 12 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 13 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 15 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 23 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 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 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 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 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 8 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 14 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 23 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 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 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 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 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 4 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 6 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 8 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 14 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 23 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 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 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 4 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 5 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 8 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 9 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 10 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 11 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 12 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 13 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 14 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 23 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 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 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 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 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 10 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 13 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 14 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 1 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 0.28 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 14 1 0.42 -0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 18 1 0.00 0.00 0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 21 1 -0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0874 3042.4301 3046.0033 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7826 1.1448 32.8101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 13 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8383 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0193 102.5453 88.4813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 10 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 11 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 12 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 14 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4496 68.3981 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 11 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 14 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 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 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 -0.05 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 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379651552.735981703.80594 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 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 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 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 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= -500.418691 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 0.150358D-76 -76.822873 -176.891202 Total V=0 0.147900D+16 15.169969 34.930144 Vib (Bot) 0.372497D-90 -90.428877 -208.220184 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047916 0.110331 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563965 3.601162 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544345 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 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 0.000001420 0.000043688 0.000021305 2 6 0.000001422 -0.000043694 0.000021306 3 6 0.000002109 0.000024209 -0.000058793 4 6 0.000002111 -0.000024205 -0.000058787 5 1 0.000001157 -0.000010986 0.000005542 6 1 0.000001157 0.000010989 0.000005544 7 1 0.000002364 -0.000015254 0.000005306 8 1 0.000002363 0.000015255 0.000005306 9 6 -0.000011637 -0.000031770 0.000011117 10 1 0.000003072 0.000002707 0.000004401 11 1 0.000009765 0.000003288 -0.000003647 12 6 -0.000011636 0.000031771 0.000011120 13 1 0.000009764 -0.000003288 -0.000003647 14 1 0.000003072 -0.000002707 0.000004402 15 6 -0.000004476 0.000000001 -0.000061585 16 6 -0.000055718 0.000082359 -0.000014476 17 6 -0.000055723 -0.000082362 -0.000014484 18 1 0.000015840 -0.000000003 0.000024749 19 1 -0.000008490 0.000007021 0.000005074 20 1 -0.000008489 -0.000007023 0.000005073 21 1 0.000010307 0.000000001 -0.000002768 22 8 0.000045124 0.000011856 0.000043965 23 8 0.000045123 -0.000011853 0.000043977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082362 RMS 0.000026922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067046 RMS 0.000011627 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= 65.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015453 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 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 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 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A35 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D6 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D7 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D8 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D9 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D10 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D11 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D12 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D13 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D15 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D18 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D19 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D22 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D25 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D26 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D27 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D28 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D29 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D30 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D31 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D32 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D33 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D34 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D35 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D36 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D37 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D38 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D39 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D40 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D41 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D44 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D48 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D63 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D64 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D65 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D66 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D67 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D70 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D71 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D74 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D75 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D78 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D79 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D80 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D81 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D82 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.162481D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0472 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8346 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0766 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2597 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8076 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8075 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5276 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(4,16,22) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9498 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0752 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1264 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8761 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2998 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1264 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8761 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2998 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3723 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5406 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3907 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -62.8136 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8495 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0767 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 60.8196 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.0681 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0057 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.098 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5406 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7878 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2164 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2902 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 62.8136 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8495 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -60.8196 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0058 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.098 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.573 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5473 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -139.4517 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 99.5654 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -21.4783 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 139.4517 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -99.5654 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 21.4784 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.4961 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -116.0452 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -122.4586 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 116.0453 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -106.8078 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 12.8638 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 132.1255 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -12.8638 -DE/DX = 0.0 ! ! 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85,-0.00004398|||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 12 minutes 57.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:13:08 2017.